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 1zqz_1_A DATA FIRST_RESID 91 DATA SEQUENCE DDTSSSINFL TRVTGIGPSA ARKLVDEGIK TLEDLRKNED KLNHHQRIGL DATA SEQUENCE KYFEDFEKRI PREEMLQMQD IVLNEVKKLD PEYIATVCGS FRRGAESSGD DATA SEQUENCE MDVLLTHPNF TSESSKQPKL LHRVVEQLQK VRFITDTLSK GETKFMGVCQ DATA SEQUENCE LPSENXXXEY PHRRIDIRLI PKDQYYCGVL YFTGSDIFNK NMRAHALEKG DATA SEQUENCE FTINEYTIRP LGVTGVAGEP LPVDSEQDIF DYIQWRYREP KDRSE 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 91 D HA 0.000 nan 4.640 nan 0.000 0.175 91 D C 0.000 176.307 176.300 0.011 0.000 2.045 91 D CA 0.000 54.006 54.000 0.010 0.000 0.868 91 D CB 0.000 40.803 40.800 0.005 0.000 0.688 92 D N -1.377 119.027 120.400 0.007 0.000 2.357 92 D HA 0.037 4.678 4.640 0.001 0.000 0.216 92 D C 1.824 178.125 176.300 0.002 0.000 0.973 92 D CA 2.752 56.755 54.000 0.005 0.000 0.912 92 D CB -0.412 40.386 40.800 -0.002 0.000 0.900 92 D HN 0.535 nan 8.370 nan 0.000 0.501 93 T N -1.687 112.868 114.554 0.003 0.000 3.010 93 T HA 0.018 4.369 4.350 0.001 0.000 0.252 93 T C 2.275 176.983 174.700 0.013 0.000 1.047 93 T CA 1.514 63.615 62.100 0.001 0.000 1.140 93 T CB -0.185 68.682 68.868 -0.002 0.000 0.885 93 T HN 0.337 nan 8.240 nan 0.000 0.464 94 S N 0.443 116.154 115.700 0.018 0.000 2.402 94 S HA -0.079 4.391 4.470 0.001 0.000 0.229 94 S C 2.277 176.901 174.600 0.041 0.000 1.021 94 S CA 1.760 59.976 58.200 0.027 0.000 0.974 94 S CB -0.732 62.482 63.200 0.024 0.000 0.800 94 S HN 0.535 nan 8.310 nan 0.000 0.484 95 S N 0.308 116.031 115.700 0.038 0.000 2.402 95 S HA -0.095 4.375 4.470 0.001 0.000 0.233 95 S C 2.020 176.667 174.600 0.079 0.000 1.030 95 S CA 1.868 60.101 58.200 0.054 0.000 1.003 95 S CB -0.615 62.606 63.200 0.035 0.000 0.813 95 S HN 0.603 nan 8.310 nan 0.000 0.477 96 S N 0.908 116.639 115.700 0.051 0.000 2.345 96 S HA 0.129 4.600 4.470 0.001 0.000 0.219 96 S C 1.738 176.400 174.600 0.105 0.000 1.031 96 S CA 1.198 59.430 58.200 0.054 0.000 0.984 96 S CB -0.365 62.834 63.200 -0.001 0.000 0.874 96 S HN 0.547 nan 8.310 nan 0.000 0.451 97 I N 2.216 122.831 120.570 0.075 0.000 2.361 97 I HA -0.196 3.975 4.170 0.001 0.000 0.251 97 I C 1.821 177.999 176.117 0.100 0.000 1.133 97 I CA 0.865 62.211 61.300 0.077 0.000 1.413 97 I CB -0.491 37.538 38.000 0.049 0.000 1.073 97 I HN 0.250 nan 8.210 nan 0.000 0.424 98 N N 0.651 119.414 118.700 0.106 0.000 2.289 98 N HA -0.207 4.534 4.740 0.001 0.000 0.184 98 N C 1.641 177.234 175.510 0.140 0.000 1.016 98 N CA 1.243 54.354 53.050 0.103 0.000 0.872 98 N CB -0.351 38.187 38.487 0.086 0.000 0.973 98 N HN 0.320 nan 8.380 nan 0.000 0.433 99 F N 0.637 120.607 119.950 0.034 0.000 2.335 99 F HA 0.034 4.562 4.527 0.001 0.000 0.296 99 F C 1.714 177.548 175.800 0.056 0.000 1.091 99 F CA 0.316 58.345 58.000 0.049 0.000 1.399 99 F CB -0.015 38.993 39.000 0.013 0.000 1.067 99 F HN -0.140 nan 8.300 nan 0.000 0.520 100 L N 0.167 121.556 121.223 0.277 0.000 1.970 100 L HA -0.211 4.129 4.340 0.001 0.000 0.212 100 L C 2.665 179.574 176.870 0.065 0.000 1.071 100 L CA 2.304 57.248 54.840 0.174 0.000 0.751 100 L CB -1.826 40.310 42.059 0.129 0.000 0.889 100 L HN 0.157 nan 8.230 nan 0.000 0.432 101 T N -0.961 113.620 114.554 0.045 0.000 2.996 101 T HA -0.201 4.150 4.350 0.001 0.000 0.271 101 T C 1.902 176.601 174.700 -0.001 0.000 1.126 101 T CA 0.892 63.002 62.100 0.017 0.000 1.103 101 T CB -0.181 68.699 68.868 0.019 0.000 0.870 101 T HN 0.241 nan 8.240 nan 0.000 0.528 102 R N 0.181 120.665 120.500 -0.026 0.000 2.316 102 R HA 0.070 4.411 4.340 0.001 0.000 0.202 102 R C 0.186 176.523 176.300 0.061 0.000 1.029 102 R CA 0.139 56.218 56.100 -0.035 0.000 1.018 102 R CB 0.135 30.357 30.300 -0.130 0.000 0.888 102 R HN 0.259 nan 8.270 nan 0.000 0.471 103 V N 1.154 121.120 119.914 0.086 0.000 2.406 103 V HA 0.038 4.159 4.120 0.001 0.000 0.272 103 V C 0.555 176.675 176.094 0.043 0.000 1.043 103 V CA -0.464 61.914 62.300 0.130 0.000 0.915 103 V CB 1.491 33.376 31.823 0.102 0.000 0.988 103 V HN 0.006 nan 8.190 nan 0.000 0.466 104 T N 4.451 119.053 114.554 0.080 0.000 2.761 104 T HA 0.454 4.805 4.350 0.001 0.000 0.287 104 T C 1.097 175.658 174.700 -0.232 0.000 0.931 104 T CA 1.236 63.336 62.100 0.000 0.000 1.164 104 T CB -0.476 68.493 68.868 0.169 0.000 0.876 104 T HN 1.317 nan 8.240 nan 0.000 0.534 105 G N 5.169 113.745 108.800 -0.373 0.000 2.796 105 G HA2 -0.155 3.806 3.960 0.001 0.000 0.198 105 G HA3 -0.155 3.806 3.960 0.001 0.000 0.198 105 G C -0.053 174.722 174.900 -0.208 0.000 1.062 105 G CA -0.404 44.371 45.100 -0.541 0.000 0.752 105 G HN 0.717 nan 8.290 nan 0.000 0.487 106 I N 3.807 124.311 120.570 -0.109 0.000 2.574 106 I HA 0.482 4.653 4.170 0.001 0.000 0.291 106 I C 1.348 177.447 176.117 -0.031 0.000 1.131 106 I CA 0.778 62.051 61.300 -0.045 0.000 1.352 106 I CB 0.526 38.523 38.000 -0.004 0.000 1.431 106 I HN 0.345 nan 8.210 nan 0.000 0.543 107 G N 6.923 115.708 108.800 -0.025 0.000 2.502 107 G HA2 0.448 4.408 3.960 0.001 0.000 0.305 107 G HA3 0.448 4.408 3.960 0.001 0.000 0.305 107 G C -1.929 172.973 174.900 0.005 0.000 1.190 107 G CA -1.073 44.022 45.100 -0.009 0.000 0.933 107 G HN 0.334 nan 8.290 nan 0.000 0.503 108 P HA -0.121 nan 4.420 nan 0.000 0.210 108 P C 2.473 179.782 177.300 0.015 0.000 1.185 108 P CA 2.705 65.814 63.100 0.015 0.000 0.924 108 P CB -0.076 31.634 31.700 0.016 0.000 0.786 109 S N -0.433 115.275 115.700 0.014 0.000 2.402 109 S HA -0.196 4.275 4.470 0.001 0.000 0.233 109 S C 2.056 176.663 174.600 0.013 0.000 1.030 109 S CA 2.184 60.392 58.200 0.013 0.000 1.003 109 S CB -1.283 61.926 63.200 0.014 0.000 0.813 109 S HN 0.185 nan 8.310 nan 0.000 0.477 110 A N 0.572 123.398 122.820 0.011 0.000 1.975 110 A HA 0.547 4.868 4.320 0.001 0.000 0.215 110 A C 2.531 180.121 177.584 0.011 0.000 1.170 110 A CA 1.461 53.503 52.037 0.009 0.000 0.656 110 A CB -0.748 18.254 19.000 0.003 0.000 0.821 110 A HN 0.906 nan 8.150 nan 0.000 0.449 111 A N 0.018 122.847 122.820 0.015 0.000 1.929 111 A HA -0.058 4.263 4.320 0.001 0.000 0.216 111 A C 2.189 179.786 177.584 0.022 0.000 1.176 111 A CA 1.119 53.170 52.037 0.024 0.000 0.628 111 A CB -0.409 18.611 19.000 0.034 0.000 0.816 111 A HN 0.505 nan 8.150 nan 0.000 0.444 112 R N 0.518 121.029 120.500 0.019 0.000 2.113 112 R HA -0.239 4.101 4.340 0.001 0.000 0.231 112 R C 2.346 178.654 176.300 0.012 0.000 1.129 112 R CA 2.148 58.258 56.100 0.016 0.000 0.915 112 R CB -0.606 29.702 30.300 0.014 0.000 0.837 112 R HN 0.764 nan 8.270 nan 0.000 0.430 113 K N 0.585 120.991 120.400 0.011 0.000 2.089 113 K HA -0.181 4.140 4.320 0.001 0.000 0.210 113 K C 1.808 178.411 176.600 0.006 0.000 1.048 113 K CA 1.761 58.052 56.287 0.008 0.000 0.926 113 K CB -0.478 32.026 32.500 0.008 0.000 0.714 113 K HN 0.032 nan 8.250 nan 0.000 0.448 114 L N 1.584 122.811 121.223 0.007 0.000 2.549 114 L HA -0.087 4.254 4.340 0.001 0.000 0.230 114 L C 2.029 178.899 176.870 0.001 0.000 1.162 114 L CA 0.843 55.685 54.840 0.004 0.000 0.834 114 L CB -0.185 41.878 42.059 0.007 0.000 0.947 114 L HN 0.114 nan 8.230 nan 0.000 0.452 115 V N -2.386 117.531 119.914 0.004 0.000 2.725 115 V HA -0.052 4.069 4.120 0.001 0.000 0.247 115 V C 1.654 177.746 176.094 -0.003 0.000 1.058 115 V CA 0.844 63.144 62.300 0.000 0.000 1.080 115 V CB -0.420 31.406 31.823 0.006 0.000 0.713 115 V HN 0.328 nan 8.190 nan 0.000 0.465 116 D N 0.681 121.081 120.400 -0.000 0.000 2.378 116 D HA -0.052 4.589 4.640 0.001 0.000 0.227 116 D C 1.510 177.808 176.300 -0.004 0.000 1.012 116 D CA 0.614 54.613 54.000 -0.002 0.000 0.905 116 D CB 0.223 41.024 40.800 0.001 0.000 0.895 116 D HN 0.524 nan 8.370 nan 0.000 0.532 117 E N -0.563 119.634 120.200 -0.005 0.000 2.498 117 E HA 0.164 4.515 4.350 0.001 0.000 0.203 117 E C 1.229 177.822 176.600 -0.013 0.000 1.013 117 E CA -0.018 56.377 56.400 -0.008 0.000 0.927 117 E CB 1.122 30.819 29.700 -0.006 0.000 1.012 117 E HN 0.176 nan 8.360 nan 0.000 0.482 118 G N 1.429 110.221 108.800 -0.014 0.000 2.160 118 G HA2 -0.320 3.641 3.960 0.001 0.000 0.244 118 G HA3 -0.320 3.641 3.960 0.001 0.000 0.244 118 G C 0.385 175.268 174.900 -0.028 0.000 1.022 118 G CA 0.388 45.475 45.100 -0.021 0.000 0.741 118 G HN 0.369 nan 8.290 nan 0.000 0.508 119 I N -1.128 119.427 120.570 -0.025 0.000 2.330 119 I HA 0.890 5.060 4.170 0.001 0.000 0.289 119 I C 0.705 176.801 176.117 -0.034 0.000 1.001 119 I CA 0.093 61.374 61.300 -0.032 0.000 1.193 119 I CB 0.768 38.755 38.000 -0.021 0.000 1.345 119 I HN 0.289 nan 8.210 nan 0.000 0.461 120 K N 2.168 122.529 120.400 -0.064 0.000 2.642 120 K HA 0.208 4.529 4.320 0.001 0.000 0.214 120 K C 1.342 177.837 176.600 -0.174 0.000 1.451 120 K CA 0.904 57.141 56.287 -0.083 0.000 0.917 120 K CB 0.227 32.673 32.500 -0.090 0.000 1.779 120 K HN 0.842 nan 8.250 nan 0.000 0.447 121 T N 0.515 114.925 114.554 -0.241 0.000 2.689 121 T HA 0.073 4.424 4.350 0.001 0.000 0.308 121 T C 1.374 175.877 174.700 -0.327 0.000 1.021 121 T CA -0.157 61.689 62.100 -0.423 0.000 0.973 121 T CB 0.441 69.101 68.868 -0.346 0.000 1.113 121 T HN 0.102 nan 8.240 nan 0.000 0.522 122 L N -1.180 119.816 121.223 -0.377 0.000 2.162 122 L HA 0.378 4.719 4.340 0.001 0.000 0.205 122 L C 2.851 179.632 176.870 -0.147 0.000 1.086 122 L CA 1.623 56.352 54.840 -0.187 0.000 0.778 122 L CB -2.090 39.877 42.059 -0.154 0.000 0.928 122 L HN 0.848 nan 8.230 nan 0.000 0.446 123 E N 0.766 120.873 120.200 -0.155 0.000 2.204 123 E HA -0.232 4.118 4.350 0.001 0.000 0.195 123 E C 1.680 178.223 176.600 -0.096 0.000 0.990 123 E CA 1.553 57.885 56.400 -0.112 0.000 0.821 123 E CB -1.122 28.517 29.700 -0.102 0.000 0.750 123 E HN 0.669 nan 8.360 nan 0.000 0.477 124 D N 0.344 120.680 120.400 -0.106 0.000 2.088 124 D HA -0.117 4.524 4.640 0.001 0.000 0.191 124 D C 2.106 178.366 176.300 -0.065 0.000 0.992 124 D CA 1.283 55.234 54.000 -0.081 0.000 0.831 124 D CB -0.437 40.314 40.800 -0.082 0.000 0.973 124 D HN 0.427 nan 8.370 nan 0.000 0.447 125 L N 0.359 121.542 121.223 -0.066 0.000 2.021 125 L HA -0.238 4.103 4.340 0.001 0.000 0.215 125 L C 2.553 179.389 176.870 -0.056 0.000 1.074 125 L CA 1.513 56.323 54.840 -0.051 0.000 0.760 125 L CB -0.423 41.606 42.059 -0.049 0.000 0.889 125 L HN 0.034 nan 8.230 nan 0.000 0.433 126 R N -0.028 120.431 120.500 -0.069 0.000 2.127 126 R HA -0.117 4.224 4.340 0.001 0.000 0.238 126 R C 1.591 177.859 176.300 -0.054 0.000 1.134 126 R CA 0.806 56.866 56.100 -0.067 0.000 0.975 126 R CB -0.217 30.038 30.300 -0.075 0.000 0.865 126 R HN 0.216 nan 8.270 nan 0.000 0.447 127 K N 0.474 120.843 120.400 -0.051 0.000 2.522 127 K HA 0.086 4.406 4.320 0.001 0.000 0.194 127 K C 0.175 176.754 176.600 -0.035 0.000 1.026 127 K CA 0.372 56.633 56.287 -0.042 0.000 1.119 127 K CB 0.071 32.546 32.500 -0.042 0.000 0.856 127 K HN 0.278 nan 8.250 nan 0.000 0.513 128 N N 0.479 119.158 118.700 -0.035 0.000 2.545 128 N HA 0.049 4.790 4.740 0.001 0.000 0.283 128 N C 0.102 175.599 175.510 -0.021 0.000 1.596 128 N CA 0.021 53.055 53.050 -0.026 0.000 0.862 128 N CB 0.856 39.328 38.487 -0.025 0.000 1.422 128 N HN 0.125 nan 8.380 nan 0.000 0.489 129 E N 1.384 121.570 120.200 -0.023 0.000 2.086 129 E HA -0.230 4.121 4.350 0.001 0.000 0.200 129 E C 1.070 177.668 176.600 -0.003 0.000 1.012 129 E CA 1.621 58.011 56.400 -0.017 0.000 0.812 129 E CB 0.017 29.705 29.700 -0.020 0.000 0.743 129 E HN 0.463 nan 8.360 nan 0.000 0.453 130 D N 0.228 120.626 120.400 -0.002 0.000 2.393 130 D HA -0.187 4.453 4.640 0.001 0.000 0.220 130 D C 1.576 177.880 176.300 0.007 0.000 0.974 130 D CA 1.486 55.489 54.000 0.005 0.000 0.931 130 D CB -0.230 40.571 40.800 0.001 0.000 0.889 130 D HN 0.186 nan 8.370 nan 0.000 0.512 131 K N 0.509 120.911 120.400 0.003 0.000 2.361 131 K HA 0.259 4.580 4.320 0.001 0.000 0.194 131 K C 1.384 177.991 176.600 0.012 0.000 1.032 131 K CA 0.080 56.370 56.287 0.006 0.000 1.048 131 K CB -0.162 32.338 32.500 0.001 0.000 0.842 131 K HN 0.196 nan 8.250 nan 0.000 0.526 132 L N 2.511 123.741 121.223 0.013 0.000 2.334 132 L HA 0.259 4.600 4.340 0.001 0.000 0.277 132 L C 0.703 177.598 176.870 0.042 0.000 1.075 132 L CA -1.004 53.848 54.840 0.019 0.000 0.804 132 L CB 1.484 43.547 42.059 0.007 0.000 1.174 132 L HN 0.594 nan 8.230 nan 0.000 0.438 133 N N -0.009 118.724 118.700 0.056 0.000 2.322 133 N HA -0.069 4.672 4.740 0.001 0.000 0.270 133 N C 0.818 176.411 175.510 0.139 0.000 1.286 133 N CA -0.598 52.511 53.050 0.098 0.000 0.948 133 N CB 0.741 39.292 38.487 0.107 0.000 1.164 133 N HN 0.616 nan 8.380 nan 0.000 0.551 134 H N -0.952 118.163 119.070 0.074 0.000 2.353 134 H HA -0.157 4.399 4.556 0.001 0.000 0.300 134 H C 1.991 177.395 175.328 0.127 0.000 1.090 134 H CA 1.936 58.027 56.048 0.072 0.000 1.327 134 H CB -0.452 29.338 29.762 0.047 0.000 1.383 134 H HN 0.654 nan 8.280 nan 0.000 0.508 135 H N 0.961 120.029 119.070 -0.002 0.000 2.254 135 H HA -0.148 4.408 4.556 0.001 0.000 0.294 135 H C 2.069 177.361 175.328 -0.060 0.000 1.071 135 H CA 2.403 58.424 56.048 -0.046 0.000 1.228 135 H CB -0.401 29.371 29.762 0.017 0.000 1.358 135 H HN 0.545 nan 8.280 nan 0.000 0.495 136 Q N -0.037 119.803 119.800 0.066 0.000 2.197 136 Q HA -0.189 4.152 4.340 0.001 0.000 0.207 136 Q C 2.574 178.565 176.000 -0.016 0.000 0.984 136 Q CA 1.621 57.406 55.803 -0.029 0.000 0.869 136 Q CB -0.115 28.605 28.738 -0.030 0.000 0.906 136 Q HN 0.374 nan 8.270 nan 0.000 0.426 137 R N 0.511 120.994 120.500 -0.028 0.000 2.092 137 R HA -0.126 4.215 4.340 0.001 0.000 0.231 137 R C 2.068 178.291 176.300 -0.128 0.000 1.119 137 R CA 1.074 57.130 56.100 -0.073 0.000 0.970 137 R CB 0.023 30.291 30.300 -0.053 0.000 0.864 137 R HN 0.240 nan 8.270 nan 0.000 0.440 138 I N -0.001 120.481 120.570 -0.147 0.000 2.202 138 I HA -0.122 4.049 4.170 0.001 0.000 0.242 138 I C 2.452 178.542 176.117 -0.045 0.000 1.091 138 I CA 1.496 62.728 61.300 -0.114 0.000 1.368 138 I CB -1.606 36.343 38.000 -0.086 0.000 1.058 138 I HN 0.345 nan 8.210 nan 0.000 0.410 139 G N 1.611 110.449 108.800 0.062 0.000 2.476 139 G HA2 -0.288 3.672 3.960 0.001 0.000 0.218 139 G HA3 -0.288 3.672 3.960 0.001 0.000 0.218 139 G C 1.792 176.673 174.900 -0.031 0.000 1.164 139 G CA 0.836 45.981 45.100 0.076 0.000 0.768 139 G HN 0.321 nan 8.290 nan 0.000 0.560 140 L N 0.719 121.923 121.223 -0.031 0.000 2.079 140 L HA 0.023 4.364 4.340 0.001 0.000 0.210 140 L C 2.672 179.459 176.870 -0.139 0.000 1.081 140 L CA 2.478 57.293 54.840 -0.042 0.000 0.752 140 L CB -0.394 41.622 42.059 -0.072 0.000 0.896 140 L HN 0.262 nan 8.230 nan 0.000 0.433 141 K N -1.588 118.648 120.400 -0.272 0.000 2.152 141 K HA -0.206 4.115 4.320 0.001 0.000 0.206 141 K C 0.522 176.707 176.600 -0.691 0.000 1.048 141 K CA 1.644 57.618 56.287 -0.521 0.000 0.933 141 K CB -0.075 31.991 32.500 -0.723 0.000 0.721 141 K HN 0.435 nan 8.250 nan 0.000 0.447 142 Y N -0.986 119.035 120.300 -0.464 0.000 2.706 142 Y HA 0.117 4.668 4.550 0.001 0.000 0.255 142 Y C 0.810 176.359 175.900 -0.585 0.000 1.163 142 Y CA -1.067 56.626 58.100 -0.679 0.000 1.174 142 Y CB -0.221 37.440 38.460 -1.332 0.000 1.200 142 Y HN 0.017 nan 8.280 nan 0.000 0.544 143 F N 1.435 121.220 119.950 -0.276 0.000 2.063 143 F HA -0.344 4.184 4.527 0.001 0.000 0.298 143 F C 1.802 177.595 175.800 -0.012 0.000 1.105 143 F CA 2.251 60.185 58.000 -0.110 0.000 1.215 143 F CB 0.125 39.080 39.000 -0.075 0.000 0.972 143 F HN 0.078 nan 8.300 nan 0.000 0.483 144 E N 0.684 120.992 120.200 0.180 0.000 2.002 144 E HA -0.252 4.098 4.350 0.001 0.000 0.205 144 E C 1.990 178.597 176.600 0.012 0.000 1.020 144 E CA 1.878 58.330 56.400 0.085 0.000 0.856 144 E CB -0.859 28.930 29.700 0.148 0.000 0.788 144 E HN 0.374 nan 8.360 nan 0.000 0.477 145 D N -0.478 119.979 120.400 0.095 0.000 2.191 145 D HA -0.190 4.450 4.640 0.001 0.000 0.195 145 D C 1.476 177.948 176.300 0.286 0.000 1.003 145 D CA 0.882 54.987 54.000 0.176 0.000 0.867 145 D CB -0.250 40.691 40.800 0.234 0.000 0.926 145 D HN 0.105 nan 8.370 nan 0.000 0.450 146 F N 0.859 120.773 119.950 -0.060 0.000 2.641 146 F HA 0.019 4.547 4.527 0.001 0.000 0.298 146 F C 2.051 177.744 175.800 -0.178 0.000 1.146 146 F CA 0.374 58.307 58.000 -0.112 0.000 1.464 146 F CB -0.310 38.626 39.000 -0.106 0.000 1.101 146 F HN 0.073 nan 8.300 nan 0.000 0.585 147 E N -0.357 119.827 120.200 -0.027 0.000 2.452 147 E HA 0.007 4.358 4.350 0.001 0.000 0.197 147 E C 0.474 177.043 176.600 -0.050 0.000 1.022 147 E CA 0.040 56.367 56.400 -0.122 0.000 0.890 147 E CB 0.370 29.906 29.700 -0.273 0.000 0.918 147 E HN 0.301 nan 8.360 nan 0.000 0.496 148 K N 1.380 121.780 120.400 0.001 0.000 2.154 148 K HA 0.300 4.621 4.320 0.001 0.000 0.264 148 K C 0.211 176.814 176.600 0.005 0.000 1.008 148 K CA -0.568 55.727 56.287 0.013 0.000 0.937 148 K CB 1.052 33.576 32.500 0.040 0.000 1.002 148 K HN -0.216 nan 8.250 nan 0.000 0.469 149 R N 1.387 121.892 120.500 0.007 0.000 2.500 149 R HA 0.337 4.677 4.340 0.001 0.000 0.277 149 R C -0.012 176.301 176.300 0.022 0.000 1.026 149 R CA -0.873 55.230 56.100 0.005 0.000 1.058 149 R CB 0.410 30.716 30.300 0.010 0.000 1.078 149 R HN 0.497 nan 8.270 nan 0.000 0.509 150 I N 3.378 123.959 120.570 0.017 0.000 2.325 150 I HA 0.232 4.403 4.170 0.001 0.000 0.291 150 I C -2.004 174.148 176.117 0.058 0.000 1.019 150 I CA -2.016 59.304 61.300 0.034 0.000 1.302 150 I CB 0.763 38.767 38.000 0.007 0.000 1.401 150 I HN 0.164 nan 8.210 nan 0.000 0.485 151 P HA 0.169 nan 4.420 nan 0.000 0.281 151 P C 0.347 177.712 177.300 0.108 0.000 1.252 151 P CA -0.626 62.524 63.100 0.084 0.000 0.778 151 P CB 0.818 32.570 31.700 0.086 0.000 0.895 152 R N 3.360 123.940 120.500 0.133 0.000 2.159 152 R HA -0.156 4.185 4.340 0.001 0.000 0.237 152 R C 1.127 177.527 176.300 0.166 0.000 1.131 152 R CA 1.450 57.672 56.100 0.203 0.000 0.982 152 R CB -0.746 29.704 30.300 0.250 0.000 0.868 152 R HN 0.311 nan 8.270 nan 0.000 0.453 153 E N 1.145 121.414 120.200 0.116 0.000 2.209 153 E HA -0.195 4.156 4.350 0.001 0.000 0.196 153 E C 1.571 178.228 176.600 0.095 0.000 0.993 153 E CA 1.379 57.839 56.400 0.100 0.000 0.819 153 E CB 0.017 29.770 29.700 0.089 0.000 0.745 153 E HN 0.659 nan 8.360 nan 0.000 0.477 154 E N -0.152 120.108 120.200 0.099 0.000 2.033 154 E HA -0.070 4.281 4.350 0.001 0.000 0.189 154 E C 2.091 178.692 176.600 0.001 0.000 0.979 154 E CA 0.559 56.998 56.400 0.065 0.000 0.802 154 E CB 0.025 29.794 29.700 0.116 0.000 0.763 154 E HN 0.088 nan 8.360 nan 0.000 0.449 155 M N 0.490 120.086 119.600 -0.006 0.000 2.149 155 M HA -0.162 4.319 4.480 0.001 0.000 0.261 155 M C 2.211 178.424 176.300 -0.146 0.000 1.064 155 M CA 1.081 56.275 55.300 -0.176 0.000 1.102 155 M CB -0.764 31.639 32.600 -0.329 0.000 1.369 155 M HN 0.138 nan 8.290 nan 0.000 0.408 156 L N 0.433 121.705 121.223 0.080 0.000 1.971 156 L HA -0.241 4.100 4.340 0.001 0.000 0.215 156 L C 2.513 179.391 176.870 0.012 0.000 1.072 156 L CA 1.992 56.907 54.840 0.126 0.000 0.758 156 L CB -1.467 40.679 42.059 0.145 0.000 0.889 156 L HN 0.414 nan 8.230 nan 0.000 0.433 157 Q N -1.242 118.550 119.800 -0.014 0.000 2.181 157 Q HA -0.223 4.118 4.340 0.001 0.000 0.205 157 Q C 2.101 178.028 176.000 -0.121 0.000 0.980 157 Q CA 1.829 57.593 55.803 -0.065 0.000 0.862 157 Q CB -0.269 28.422 28.738 -0.079 0.000 0.905 157 Q HN 0.611 nan 8.270 nan 0.000 0.429 158 M N 0.185 119.719 119.600 -0.111 0.000 2.067 158 M HA -0.217 4.264 4.480 0.001 0.000 0.260 158 M C 2.334 178.494 176.300 -0.233 0.000 1.069 158 M CA 1.914 57.135 55.300 -0.131 0.000 1.117 158 M CB -0.887 31.758 32.600 0.073 0.000 1.334 158 M HN 0.138 nan 8.290 nan 0.000 0.407 159 Q N 1.071 120.757 119.800 -0.190 0.000 2.135 159 Q HA -0.229 4.112 4.340 0.001 0.000 0.204 159 Q C 1.342 177.266 176.000 -0.128 0.000 0.981 159 Q CA 2.086 57.798 55.803 -0.152 0.000 0.856 159 Q CB -0.133 28.554 28.738 -0.084 0.000 0.902 159 Q HN 0.482 nan 8.270 nan 0.000 0.425 160 D N 0.522 120.854 120.400 -0.113 0.000 2.097 160 D HA -0.114 4.527 4.640 0.001 0.000 0.195 160 D C 1.951 178.147 176.300 -0.173 0.000 0.989 160 D CA 1.135 55.073 54.000 -0.103 0.000 0.827 160 D CB -0.180 40.574 40.800 -0.076 0.000 0.966 160 D HN 0.357 nan 8.370 nan 0.000 0.456 161 I N 0.395 120.798 120.570 -0.278 0.000 2.127 161 I HA -0.260 3.911 4.170 0.001 0.000 0.241 161 I C 2.427 178.301 176.117 -0.406 0.000 1.075 161 I CA 0.727 61.790 61.300 -0.396 0.000 1.334 161 I CB -0.184 37.415 38.000 -0.668 0.000 1.040 161 I HN -0.106 nan 8.210 nan 0.000 0.405 162 V N 1.146 120.783 119.914 -0.462 0.000 2.392 162 V HA -0.289 3.831 4.120 0.001 0.000 0.249 162 V C 2.305 178.289 176.094 -0.184 0.000 1.059 162 V CA 1.753 63.864 62.300 -0.314 0.000 1.051 162 V CB -0.535 31.160 31.823 -0.213 0.000 0.658 162 V HN 0.371 nan 8.190 nan 0.000 0.455 163 L N 1.038 122.177 121.223 -0.141 0.000 2.044 163 L HA -0.110 4.231 4.340 0.001 0.000 0.205 163 L C 2.563 179.392 176.870 -0.069 0.000 1.075 163 L CA 1.773 56.566 54.840 -0.077 0.000 0.747 163 L CB -0.964 41.077 42.059 -0.031 0.000 0.903 163 L HN 0.529 nan 8.230 nan 0.000 0.435 164 N N 0.059 118.709 118.700 -0.084 0.000 2.364 164 N HA -0.222 4.518 4.740 0.001 0.000 0.183 164 N C 1.424 176.898 175.510 -0.060 0.000 1.022 164 N CA 1.318 54.332 53.050 -0.061 0.000 0.883 164 N CB -0.158 38.293 38.487 -0.059 0.000 0.965 164 N HN 0.356 nan 8.380 nan 0.000 0.438 165 E N 0.417 120.561 120.200 -0.093 0.000 2.076 165 E HA 0.013 4.363 4.350 0.001 0.000 0.190 165 E C 2.096 178.662 176.600 -0.056 0.000 0.979 165 E CA 0.554 56.906 56.400 -0.079 0.000 0.807 165 E CB -0.140 29.492 29.700 -0.113 0.000 0.761 165 E HN 0.231 nan 8.360 nan 0.000 0.454 166 V N 1.670 121.534 119.914 -0.083 0.000 2.515 166 V HA -0.194 3.927 4.120 0.001 0.000 0.250 166 V C 2.447 178.582 176.094 0.068 0.000 1.058 166 V CA 1.436 63.681 62.300 -0.091 0.000 1.064 166 V CB -0.346 31.365 31.823 -0.186 0.000 0.675 166 V HN 0.169 nan 8.190 nan 0.000 0.461 167 K N 0.405 120.833 120.400 0.046 0.000 2.026 167 K HA -0.168 4.153 4.320 0.001 0.000 0.208 167 K C 2.180 178.828 176.600 0.079 0.000 1.048 167 K CA 1.365 57.697 56.287 0.076 0.000 0.929 167 K CB -0.106 32.417 32.500 0.038 0.000 0.713 167 K HN 0.372 nan 8.250 nan 0.000 0.439 168 K N 0.518 120.946 120.400 0.046 0.000 2.281 168 K HA -0.131 4.190 4.320 0.001 0.000 0.203 168 K C 1.898 178.537 176.600 0.064 0.000 1.046 168 K CA 0.978 57.288 56.287 0.039 0.000 0.938 168 K CB -0.031 32.479 32.500 0.016 0.000 0.737 168 K HN 0.247 nan 8.250 nan 0.000 0.458 169 L N -0.131 121.158 121.223 0.110 0.000 2.249 169 L HA 0.055 4.395 4.340 0.001 0.000 0.207 169 L C 0.215 177.171 176.870 0.143 0.000 1.090 169 L CA 0.293 55.215 54.840 0.137 0.000 0.802 169 L CB 0.088 42.271 42.059 0.206 0.000 0.947 169 L HN 0.096 nan 8.230 nan 0.000 0.453 170 D N -1.396 119.118 120.400 0.190 0.000 2.229 170 D HA 0.088 4.729 4.640 0.001 0.000 0.209 170 D C -2.312 174.047 176.300 0.099 0.000 1.295 170 D CA -0.936 53.108 54.000 0.073 0.000 0.913 170 D CB 1.086 41.821 40.800 -0.109 0.000 1.581 170 D HN -0.271 nan 8.370 nan 0.000 0.502 171 P HA -0.104 nan 4.420 nan 0.000 0.224 171 P C 0.826 178.124 177.300 -0.002 0.000 1.142 171 P CA 0.766 63.893 63.100 0.045 0.000 0.778 171 P CB 0.404 32.117 31.700 0.021 0.000 0.764 172 E N -2.009 118.143 120.200 -0.079 0.000 2.502 172 E HA -0.031 4.320 4.350 0.001 0.000 0.194 172 E C -0.193 176.221 176.600 -0.310 0.000 1.062 172 E CA -0.107 56.159 56.400 -0.224 0.000 0.867 172 E CB -0.686 28.796 29.700 -0.362 0.000 0.888 172 E HN 0.176 nan 8.360 nan 0.000 0.510 173 Y N 0.065 120.305 120.300 -0.101 0.000 2.402 173 Y HA 0.243 4.793 4.550 0.000 0.000 0.333 173 Y C 0.265 176.111 175.900 -0.091 0.000 1.076 173 Y CA -0.608 57.462 58.100 -0.051 0.000 1.299 173 Y CB 0.391 38.869 38.460 0.030 0.000 1.197 173 Y HN -0.095 nan 8.280 nan 0.000 0.517 174 I N 3.742 124.349 120.570 0.062 0.000 2.359 174 I HA 0.585 4.755 4.170 0.001 0.000 0.294 174 I C -0.324 175.783 176.117 -0.018 0.000 0.987 174 I CA -0.437 60.832 61.300 -0.052 0.000 1.225 174 I CB 1.199 39.029 38.000 -0.284 0.000 1.366 174 I HN 0.647 nan 8.210 nan 0.000 0.466 175 A N 4.193 127.070 122.820 0.095 0.000 2.375 175 A HA 0.810 5.131 4.320 0.001 0.000 0.295 175 A C -0.658 177.039 177.584 0.189 0.000 1.066 175 A CA -0.457 51.655 52.037 0.125 0.000 0.722 175 A CB 1.207 20.216 19.000 0.015 0.000 1.206 175 A HN 0.583 nan 8.150 nan 0.000 0.435 176 T N 1.897 116.594 114.554 0.238 0.000 2.881 176 T HA 0.422 4.773 4.350 0.001 0.000 0.291 176 T C -0.360 174.418 174.700 0.130 0.000 0.990 176 T CA -0.439 61.769 62.100 0.180 0.000 0.976 176 T CB 1.353 70.319 68.868 0.164 0.000 0.970 176 T HN 0.501 nan 8.240 nan 0.000 0.438 177 V N 3.668 123.665 119.914 0.138 0.000 2.421 177 V HA 0.095 4.215 4.120 0.001 0.000 0.271 177 V C 0.998 177.222 176.094 0.215 0.000 1.031 177 V CA -0.354 62.020 62.300 0.124 0.000 1.032 177 V CB -0.997 30.869 31.823 0.071 0.000 1.009 177 V HN 1.073 nan 8.190 nan 0.000 0.477 178 C N 3.639 123.036 119.300 0.162 0.000 1.719 178 C HA 0.867 5.328 4.460 0.001 0.000 0.292 178 C C 1.350 176.469 174.990 0.215 0.000 3.002 178 C CA 0.289 59.419 59.018 0.187 0.000 1.822 178 C CB -0.456 27.395 27.740 0.186 0.000 2.192 178 C HN 1.313 nan 8.230 nan 0.000 0.323 179 G N 0.264 109.170 108.800 0.177 0.000 2.846 179 G HA2 -0.140 3.821 3.960 0.001 0.000 0.660 179 G HA3 -0.140 3.821 3.960 0.001 0.000 0.660 179 G C 0.708 175.691 174.900 0.138 0.000 1.464 179 G CA 0.501 45.689 45.100 0.148 0.000 0.891 179 G HN 1.713 nan 8.290 nan 0.000 0.552 180 S N -0.514 115.241 115.700 0.093 0.000 2.428 180 S HA -0.281 4.190 4.470 0.001 0.000 0.240 180 S C 2.074 176.709 174.600 0.057 0.000 1.036 180 S CA 2.459 60.689 58.200 0.051 0.000 1.009 180 S CB -0.393 62.833 63.200 0.044 0.000 0.803 180 S HN 1.786 nan 8.310 nan 0.000 0.486 181 F N 2.694 122.645 119.950 0.000 0.000 2.126 181 F HA -0.048 4.479 4.527 0.001 0.000 0.299 181 F C 2.614 178.416 175.800 0.004 0.000 1.096 181 F CA 1.762 59.764 58.000 0.003 0.000 1.255 181 F CB -0.421 38.585 39.000 0.010 0.000 0.997 181 F HN 0.121 nan 8.300 nan 0.000 0.479 182 R N 0.411 120.862 120.500 -0.081 0.000 2.092 182 R HA -0.068 4.273 4.340 0.001 0.000 0.231 182 R C 2.130 178.308 176.300 -0.204 0.000 1.119 182 R CA 1.185 57.196 56.100 -0.149 0.000 0.970 182 R CB -0.184 30.158 30.300 0.071 0.000 0.864 182 R HN 0.294 nan 8.270 nan 0.000 0.440 183 R N -0.826 119.587 120.500 -0.144 0.000 2.339 183 R HA 0.026 4.366 4.340 0.001 0.000 0.199 183 R C 0.997 177.195 176.300 -0.171 0.000 1.018 183 R CA 0.631 56.646 56.100 -0.141 0.000 1.036 183 R CB 0.301 30.535 30.300 -0.109 0.000 0.899 183 R HN 0.506 nan 8.270 nan 0.000 0.473 184 G N 0.349 108.995 108.800 -0.257 0.000 2.195 184 G HA2 -0.325 3.636 3.960 0.001 0.000 0.246 184 G HA3 -0.325 3.636 3.960 0.001 0.000 0.246 184 G C 0.389 175.192 174.900 -0.162 0.000 0.984 184 G CA -0.116 44.842 45.100 -0.236 0.000 0.633 184 G HN 0.556 nan 8.290 nan 0.000 0.525 185 A N 0.112 122.866 122.820 -0.110 0.000 2.624 185 A HA 0.351 4.671 4.320 0.001 0.000 0.231 185 A C 1.234 178.816 177.584 -0.003 0.000 1.034 185 A CA 1.835 53.854 52.037 -0.030 0.000 0.754 185 A CB 0.165 19.179 19.000 0.023 0.000 0.953 185 A HN 0.713 nan 8.150 nan 0.000 0.509 186 E N 0.295 120.501 120.200 0.010 0.000 2.358 186 E HA 0.055 4.406 4.350 0.001 0.000 0.195 186 E C 0.551 177.185 176.600 0.057 0.000 1.010 186 E CA 1.218 57.633 56.400 0.025 0.000 0.856 186 E CB 0.015 29.722 29.700 0.012 0.000 0.795 186 E HN 0.907 nan 8.360 nan 0.000 0.504 187 S N -2.296 113.445 115.700 0.068 0.000 2.565 187 S HA 0.710 5.180 4.470 0.001 0.000 0.269 187 S C -0.736 173.914 174.600 0.084 0.000 1.153 187 S CA -0.850 57.396 58.200 0.077 0.000 0.835 187 S CB 1.667 64.896 63.200 0.048 0.000 1.122 187 S HN -0.102 nan 8.310 nan 0.000 0.462 188 S N 0.071 115.817 115.700 0.077 0.000 2.627 188 S HA 0.738 5.209 4.470 0.001 0.000 0.283 188 S C 1.007 175.613 174.600 0.010 0.000 1.127 188 S CA -0.401 57.834 58.200 0.059 0.000 0.863 188 S CB 1.517 64.772 63.200 0.092 0.000 1.121 188 S HN 1.149 nan 8.310 nan 0.000 0.479 189 G N 0.427 109.222 108.800 -0.008 0.000 2.411 189 G HA2 0.237 4.198 3.960 0.001 0.000 0.213 189 G HA3 0.237 4.198 3.960 0.001 0.000 0.213 189 G C -0.257 174.586 174.900 -0.095 0.000 1.166 189 G CA 0.709 45.781 45.100 -0.048 0.000 0.802 189 G HN 0.767 nan 8.290 nan 0.000 0.533 190 D N -2.265 118.083 120.400 -0.088 0.000 2.623 190 D HA 0.348 4.989 4.640 0.001 0.000 0.241 190 D C -0.630 175.610 176.300 -0.100 0.000 1.241 190 D CA -0.799 53.125 54.000 -0.128 0.000 0.788 190 D CB 0.740 41.446 40.800 -0.157 0.000 1.413 190 D HN 0.031 nan 8.370 nan 0.000 0.429 191 M N 1.276 120.807 119.600 -0.114 0.000 2.120 191 M HA 0.354 4.835 4.480 0.001 0.000 0.354 191 M C -1.462 174.797 176.300 -0.068 0.000 1.287 191 M CA -0.218 55.017 55.300 -0.109 0.000 1.103 191 M CB 0.425 32.965 32.600 -0.099 0.000 1.623 191 M HN 0.525 nan 8.290 nan 0.000 0.471 192 D N 4.606 124.978 120.400 -0.047 0.000 2.549 192 D HA 0.448 5.089 4.640 0.001 0.000 0.251 192 D C -1.599 174.692 176.300 -0.015 0.000 1.153 192 D CA -0.735 53.248 54.000 -0.028 0.000 0.861 192 D CB 1.581 42.364 40.800 -0.028 0.000 1.207 192 D HN 0.349 nan 8.370 nan 0.000 0.543 193 V N 3.431 123.338 119.914 -0.012 0.000 2.364 193 V HA 0.317 4.438 4.120 0.001 0.000 0.272 193 V C -0.034 176.064 176.094 0.006 0.000 1.036 193 V CA -0.786 61.519 62.300 0.007 0.000 0.880 193 V CB 0.777 32.609 31.823 0.015 0.000 0.991 193 V HN 0.568 nan 8.190 nan 0.000 0.460 194 L N 5.758 127.003 121.223 0.038 0.000 2.326 194 L HA 0.591 4.931 4.340 0.001 0.000 0.278 194 L C -0.349 176.677 176.870 0.260 0.000 1.092 194 L CA 0.256 55.150 54.840 0.091 0.000 0.810 194 L CB 1.328 43.396 42.059 0.016 0.000 1.153 194 L HN 0.605 nan 8.230 nan 0.000 0.439 195 L N 2.391 123.767 121.223 0.255 0.000 2.422 195 L HA 0.831 5.172 4.340 0.001 0.000 0.264 195 L C -0.476 176.431 176.870 0.063 0.000 0.984 195 L CA 0.262 55.179 54.840 0.127 0.000 0.819 195 L CB 2.410 44.472 42.059 0.006 0.000 1.330 195 L HN 0.607 nan 8.230 nan 0.000 0.410 196 T N 1.732 116.218 114.554 -0.113 0.000 2.762 196 T HA 0.538 4.888 4.350 0.001 0.000 0.301 196 T C -2.170 172.601 174.700 0.118 0.000 1.299 196 T CA -0.411 61.631 62.100 -0.096 0.000 1.005 196 T CB 0.943 69.468 68.868 -0.572 0.000 1.377 196 T HN 0.758 nan 8.240 nan 0.000 0.504 197 H N 0.822 119.909 119.070 0.028 0.000 3.123 197 H HA 0.294 4.850 4.556 -0.000 0.000 0.346 197 H C -2.414 172.913 175.328 -0.002 0.000 1.138 197 H CA -1.348 54.703 56.048 0.006 0.000 1.273 197 H CB 2.666 32.430 29.762 0.004 0.000 1.926 197 H HN 0.305 nan 8.280 nan 0.000 0.524 198 P HA -0.120 nan 4.420 nan 0.000 0.218 198 P C 0.966 178.368 177.300 0.171 0.000 1.148 198 P CA 1.042 64.132 63.100 -0.018 0.000 0.822 198 P CB 0.509 32.130 31.700 -0.132 0.000 0.784 199 N N -0.961 118.070 118.700 0.553 0.000 2.309 199 N HA -0.099 4.642 4.740 0.001 0.000 0.182 199 N C 0.263 175.916 175.510 0.239 0.000 1.018 199 N CA 0.572 53.793 53.050 0.284 0.000 0.876 199 N CB -0.611 37.914 38.487 0.064 0.000 0.972 199 N HN 0.192 nan 8.380 nan 0.000 0.434 200 F N 1.696 121.701 119.950 0.090 0.000 2.385 200 F HA 0.405 4.927 4.527 -0.008 0.000 0.360 200 F C 0.288 176.109 175.800 0.035 0.000 1.122 200 F CA -0.783 57.238 58.000 0.034 0.000 1.090 200 F CB 0.685 39.694 39.000 0.017 0.000 1.150 200 F HN -0.150 nan 8.300 nan 0.000 0.472 201 T N 0.660 114.809 114.554 -0.675 0.000 2.841 201 T HA 0.277 4.628 4.350 0.001 0.000 0.296 201 T C 0.744 175.088 174.700 -0.593 0.000 1.166 201 T CA -0.118 61.614 62.100 -0.614 0.000 1.007 201 T CB 1.087 69.812 68.868 -0.239 0.000 1.253 201 T HN 0.603 nan 8.240 nan 0.000 0.511 202 S N -0.662 114.805 115.700 -0.388 0.000 2.520 202 S HA -0.136 4.335 4.470 0.001 0.000 0.249 202 S C 1.299 175.814 174.600 -0.141 0.000 0.983 202 S CA 1.644 59.697 58.200 -0.243 0.000 0.958 202 S CB -0.670 62.431 63.200 -0.165 0.000 0.750 202 S HN 0.796 nan 8.310 nan 0.000 0.527 203 E N 0.273 120.398 120.200 -0.126 0.000 2.201 203 E HA 0.081 4.432 4.350 0.001 0.000 0.193 203 E C 1.895 178.487 176.600 -0.014 0.000 0.957 203 E CA 0.581 56.947 56.400 -0.056 0.000 0.858 203 E CB 0.204 29.879 29.700 -0.041 0.000 0.816 203 E HN 0.597 nan 8.360 nan 0.000 0.475 204 S N 0.520 116.219 115.700 -0.002 0.000 2.472 204 S HA -0.128 4.343 4.470 0.001 0.000 0.213 204 S C 0.415 175.113 174.600 0.163 0.000 1.064 204 S CA 1.089 59.353 58.200 0.107 0.000 1.144 204 S CB -0.289 63.073 63.200 0.269 0.000 1.085 204 S HN 0.262 nan 8.310 nan 0.000 0.405 205 S N 1.787 117.715 115.700 0.380 0.000 3.688 205 S HA -0.055 4.416 4.470 0.001 0.000 0.561 205 S C -0.471 174.245 174.600 0.193 0.000 0.708 205 S CA 0.634 59.070 58.200 0.393 0.000 1.405 205 S CB -1.457 61.842 63.200 0.165 0.000 0.887 205 S HN 0.753 nan 8.310 nan 0.000 0.801 206 K N -0.151 120.309 120.400 0.100 0.000 2.256 206 K HA 0.006 4.327 4.320 0.001 0.000 0.196 206 K C -0.949 175.553 176.600 -0.164 0.000 1.805 206 K CA -0.456 55.806 56.287 -0.043 0.000 0.650 206 K CB -1.206 31.297 32.500 0.005 0.000 1.390 206 K HN 0.541 nan 8.250 nan 0.000 0.336 207 Q N 0.337 119.903 119.800 -0.390 0.000 2.632 207 Q HA 0.210 4.550 4.340 0.001 0.000 0.352 207 Q C -2.348 173.411 176.000 -0.401 0.000 0.821 207 Q CA -1.785 53.796 55.803 -0.369 0.000 1.060 207 Q CB 1.365 29.894 28.738 -0.348 0.000 1.429 207 Q HN 0.032 nan 8.270 nan 0.000 0.391 208 P HA -0.288 nan 4.420 nan 0.000 0.220 208 P C 1.138 178.118 177.300 -0.533 0.000 1.155 208 P CA 1.385 64.200 63.100 -0.474 0.000 0.880 208 P CB 0.230 31.803 31.700 -0.212 0.000 0.790 209 K N -0.712 119.538 120.400 -0.250 0.000 2.113 209 K HA -0.139 4.182 4.320 0.001 0.000 0.208 209 K C 2.192 178.700 176.600 -0.154 0.000 1.047 209 K CA 1.072 57.274 56.287 -0.141 0.000 0.928 209 K CB -1.201 31.241 32.500 -0.098 0.000 0.716 209 K HN 0.284 nan 8.250 nan 0.000 0.446 210 L N 0.313 121.410 121.223 -0.209 0.000 1.990 210 L HA -0.248 4.093 4.340 0.001 0.000 0.213 210 L C 2.436 179.261 176.870 -0.075 0.000 1.072 210 L CA 0.984 55.757 54.840 -0.112 0.000 0.755 210 L CB -0.438 41.510 42.059 -0.185 0.000 0.889 210 L HN 0.137 nan 8.230 nan 0.000 0.432 211 L N -0.576 120.493 121.223 -0.256 0.000 2.007 211 L HA -0.192 4.149 4.340 0.001 0.000 0.205 211 L C 2.421 179.179 176.870 -0.186 0.000 1.073 211 L CA 1.885 56.578 54.840 -0.245 0.000 0.744 211 L CB -1.113 40.728 42.059 -0.364 0.000 0.898 211 L HN 0.294 nan 8.230 nan 0.000 0.435 212 H N -0.664 118.329 119.070 -0.129 0.000 2.362 212 H HA -0.252 4.306 4.556 0.003 0.000 0.294 212 H C 2.328 177.578 175.328 -0.130 0.000 1.113 212 H CA 1.767 57.729 56.048 -0.143 0.000 1.253 212 H CB -0.298 29.397 29.762 -0.113 0.000 1.363 212 H HN 0.329 nan 8.280 nan 0.000 0.494 213 R N 1.161 121.670 120.500 0.014 0.000 2.105 213 R HA -0.140 4.200 4.340 0.001 0.000 0.239 213 R C 2.026 178.306 176.300 -0.034 0.000 1.135 213 R CA 1.434 57.539 56.100 0.007 0.000 0.967 213 R CB -0.165 30.160 30.300 0.042 0.000 0.861 213 R HN 0.193 nan 8.270 nan 0.000 0.442 214 V N 0.204 120.064 119.914 -0.090 0.000 2.261 214 V HA -0.238 3.883 4.120 0.001 0.000 0.246 214 V C 2.454 178.460 176.094 -0.147 0.000 1.047 214 V CA 1.765 63.972 62.300 -0.156 0.000 1.015 214 V CB -0.469 31.200 31.823 -0.256 0.000 0.642 214 V HN 0.170 nan 8.190 nan 0.000 0.446 215 V N 0.352 120.140 119.914 -0.211 0.000 2.231 215 V HA -0.355 3.765 4.120 0.001 0.000 0.248 215 V C 2.472 178.461 176.094 -0.175 0.000 1.054 215 V CA 2.525 64.631 62.300 -0.322 0.000 1.015 215 V CB -0.929 30.566 31.823 -0.547 0.000 0.638 215 V HN 0.636 nan 8.190 nan 0.000 0.444 216 E N -0.139 119.987 120.200 -0.123 0.000 2.070 216 E HA -0.360 3.990 4.350 0.001 0.000 0.197 216 E C 2.255 178.833 176.600 -0.037 0.000 1.004 216 E CA 1.699 58.060 56.400 -0.065 0.000 0.805 216 E CB -0.279 29.398 29.700 -0.040 0.000 0.744 216 E HN 0.593 nan 8.360 nan 0.000 0.451 217 Q N 1.187 120.965 119.800 -0.038 0.000 2.135 217 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 217 Q C 1.999 177.994 176.000 -0.008 0.000 0.981 217 Q CA 1.353 57.143 55.803 -0.022 0.000 0.856 217 Q CB -0.228 28.496 28.738 -0.024 0.000 0.902 217 Q HN 0.328 nan 8.270 nan 0.000 0.425 218 L N -0.075 121.144 121.223 -0.007 0.000 2.093 218 L HA -0.200 4.141 4.340 0.001 0.000 0.208 218 L C 2.579 179.509 176.870 0.099 0.000 1.085 218 L CA 1.500 56.382 54.840 0.070 0.000 0.755 218 L CB -0.505 41.621 42.059 0.112 0.000 0.904 218 L HN 0.336 nan 8.230 nan 0.000 0.435 219 Q N -0.430 119.395 119.800 0.041 0.000 2.079 219 Q HA -0.212 4.129 4.340 0.001 0.000 0.200 219 Q C 2.367 178.395 176.000 0.045 0.000 0.974 219 Q CA 1.518 57.349 55.803 0.047 0.000 0.840 219 Q CB -0.356 28.396 28.738 0.024 0.000 0.898 219 Q HN 0.265 nan 8.270 nan 0.000 0.430 220 K N 1.289 121.705 120.400 0.028 0.000 2.152 220 K HA -0.114 4.207 4.320 0.001 0.000 0.206 220 K C 2.124 178.745 176.600 0.035 0.000 1.048 220 K CA 1.301 57.603 56.287 0.025 0.000 0.933 220 K CB -0.962 31.546 32.500 0.012 0.000 0.721 220 K HN 0.409 nan 8.250 nan 0.000 0.447 221 V N -2.125 117.818 119.914 0.049 0.000 2.809 221 V HA 0.215 4.336 4.120 0.001 0.000 0.256 221 V C 1.281 177.427 176.094 0.086 0.000 1.080 221 V CA 1.469 63.805 62.300 0.060 0.000 1.102 221 V CB -1.129 30.720 31.823 0.043 0.000 0.705 221 V HN 0.597 nan 8.190 nan 0.000 0.475 222 R N -2.830 117.727 120.500 0.095 0.000 3.795 222 R HA -0.205 4.135 4.340 0.001 0.000 0.417 222 R C 0.708 177.065 176.300 0.095 0.000 1.081 222 R CA 1.014 57.162 56.100 0.080 0.000 1.031 222 R CB -2.527 27.807 30.300 0.057 0.000 1.671 222 R HN 0.585 nan 8.270 nan 0.000 0.523 223 F N 0.991 120.925 119.950 -0.027 0.000 2.208 223 F HA 0.321 4.848 4.527 0.000 0.000 0.282 223 F C 1.261 177.048 175.800 -0.022 0.000 1.071 223 F CA 0.612 58.584 58.000 -0.047 0.000 1.228 223 F CB 0.305 39.271 39.000 -0.056 0.000 1.088 223 F HN -0.048 nan 8.300 nan 0.000 0.512 224 I N 1.107 121.673 120.570 -0.006 0.000 2.779 224 I HA 0.058 4.229 4.170 0.001 0.000 0.285 224 I C 1.030 177.131 176.117 -0.026 0.000 1.134 224 I CA 0.901 62.152 61.300 -0.081 0.000 1.398 224 I CB 1.185 39.248 38.000 0.105 0.000 1.404 224 I HN 0.376 nan 8.210 nan 0.000 0.587 225 T N -1.514 113.044 114.554 0.005 0.000 3.080 225 T HA 0.346 4.696 4.350 0.001 0.000 0.280 225 T C -0.284 174.513 174.700 0.161 0.000 0.926 225 T CA -0.337 61.813 62.100 0.084 0.000 0.883 225 T CB 0.318 69.250 68.868 0.107 0.000 1.194 225 T HN 0.574 nan 8.240 nan 0.000 0.541 226 D N -0.146 120.355 120.400 0.169 0.000 2.710 226 D HA 0.589 5.230 4.640 0.001 0.000 0.276 226 D C -1.459 174.952 176.300 0.186 0.000 1.267 226 D CA -0.376 53.749 54.000 0.209 0.000 0.772 226 D CB 1.686 42.646 40.800 0.265 0.000 1.299 226 D HN 0.058 nan 8.370 nan 0.000 0.421 227 T N 0.448 115.111 114.554 0.182 0.000 2.916 227 T HA 0.386 4.737 4.350 0.001 0.000 0.298 227 T C 0.629 175.310 174.700 -0.032 0.000 1.031 227 T CA -0.567 61.559 62.100 0.044 0.000 0.993 227 T CB 1.306 70.315 68.868 0.235 0.000 1.045 227 T HN 0.252 nan 8.240 nan 0.000 0.454 228 L N 1.230 122.297 121.223 -0.260 0.000 2.253 228 L HA 0.327 4.668 4.340 0.001 0.000 0.205 228 L C 1.266 177.931 176.870 -0.341 0.000 1.078 228 L CA 0.115 54.738 54.840 -0.362 0.000 0.805 228 L CB 0.042 41.690 42.059 -0.684 0.000 0.963 228 L HN 0.733 nan 8.230 nan 0.000 0.459 229 S N -0.287 115.203 115.700 -0.350 0.000 2.643 229 S HA 0.547 5.018 4.470 0.001 0.000 0.270 229 S C -1.086 173.454 174.600 -0.101 0.000 1.166 229 S CA -0.760 57.331 58.200 -0.182 0.000 0.815 229 S CB 2.350 65.440 63.200 -0.182 0.000 1.139 229 S HN 0.133 nan 8.310 nan 0.000 0.472 230 K N 0.879 121.307 120.400 0.048 0.000 2.618 230 K HA 0.386 4.707 4.320 0.001 0.000 0.322 230 K C 0.032 176.745 176.600 0.189 0.000 1.267 230 K CA -0.249 56.176 56.287 0.230 0.000 1.083 230 K CB 0.414 33.132 32.500 0.364 0.000 1.386 230 K HN 1.029 nan 8.250 nan 0.000 0.509 231 G N 1.983 110.903 108.800 0.199 0.000 2.535 231 G HA2 0.088 4.049 3.960 0.001 0.000 0.282 231 G HA3 0.088 4.049 3.960 0.001 0.000 0.282 231 G C 0.593 175.633 174.900 0.232 0.000 1.350 231 G CA -0.110 45.091 45.100 0.167 0.000 1.039 231 G HN 0.763 nan 8.290 nan 0.000 0.509 232 E N -2.095 118.171 120.200 0.110 0.000 2.112 232 E HA -0.108 4.242 4.350 0.001 0.000 0.190 232 E C 1.810 178.349 176.600 -0.101 0.000 0.979 232 E CA 1.603 58.005 56.400 0.005 0.000 0.814 232 E CB -0.292 29.391 29.700 -0.027 0.000 0.762 232 E HN 0.455 nan 8.360 nan 0.000 0.460 233 T N -1.901 112.643 114.554 -0.016 0.000 3.054 233 T HA 0.223 4.573 4.350 0.001 0.000 0.255 233 T C 0.316 175.042 174.700 0.044 0.000 1.035 233 T CA -0.384 61.709 62.100 -0.013 0.000 0.941 233 T CB 0.246 69.130 68.868 0.026 0.000 1.026 233 T HN 0.048 nan 8.240 nan 0.000 0.533 234 K N -0.029 120.428 120.400 0.094 0.000 2.527 234 K HA 0.590 4.911 4.320 0.001 0.000 0.260 234 K C -2.369 174.369 176.600 0.230 0.000 0.937 234 K CA -1.129 55.231 56.287 0.122 0.000 0.826 234 K CB 2.149 34.693 32.500 0.073 0.000 1.359 234 K HN 0.080 nan 8.250 nan 0.000 0.434 235 F N 4.527 124.484 119.950 0.012 0.000 2.561 235 F HA 0.512 5.039 4.527 -0.000 0.000 0.313 235 F C -1.586 174.205 175.800 -0.015 0.000 1.126 235 F CA -0.654 57.355 58.000 0.014 0.000 0.918 235 F CB 1.661 40.683 39.000 0.037 0.000 1.199 235 F HN 0.399 nan 8.300 nan 0.000 0.444 236 M N 5.995 125.120 119.600 -0.792 0.000 2.294 236 M HA 0.780 5.261 4.480 0.001 0.000 0.335 236 M C -0.056 175.694 176.300 -0.916 0.000 1.079 236 M CA -0.535 54.385 55.300 -0.633 0.000 0.982 236 M CB 1.598 33.976 32.600 -0.370 0.000 1.651 236 M HN 0.821 nan 8.290 nan 0.000 0.437 237 G N 1.638 110.081 108.800 -0.595 0.000 2.578 237 G HA2 0.697 4.658 3.960 0.001 0.000 0.302 237 G HA3 0.697 4.658 3.960 0.001 0.000 0.302 237 G C -1.895 172.916 174.900 -0.149 0.000 1.243 237 G CA -0.496 44.360 45.100 -0.407 0.000 0.843 237 G HN 0.522 nan 8.290 nan 0.000 0.486 238 V N -0.443 119.440 119.914 -0.051 0.000 2.914 238 V HA 0.738 4.859 4.120 0.001 0.000 0.314 238 V C 0.289 176.280 176.094 -0.171 0.000 1.084 238 V CA -0.210 62.047 62.300 -0.072 0.000 0.963 238 V CB 1.081 32.881 31.823 -0.038 0.000 1.025 238 V HN 1.599 nan 8.190 nan 0.000 0.432 239 C N 1.827 120.938 119.300 -0.315 0.000 3.311 239 C HA 0.979 5.439 4.460 0.001 0.000 0.366 239 C C -0.964 173.661 174.990 -0.608 0.000 1.694 239 C CA -0.591 58.058 59.018 -0.615 0.000 1.244 239 C CB 1.568 28.620 27.740 -1.146 0.000 2.038 239 C HN 1.111 nan 8.230 nan 0.000 0.436 240 Q N 0.159 119.510 119.800 -0.749 0.000 2.574 240 Q HA 0.534 4.875 4.340 0.001 0.000 0.265 240 Q C -1.889 173.937 176.000 -0.290 0.000 0.975 240 Q CA -0.592 54.928 55.803 -0.472 0.000 0.923 240 Q CB 1.295 29.686 28.738 -0.578 0.000 1.518 240 Q HN 0.862 nan 8.270 nan 0.000 0.401 241 L N 3.067 124.135 121.223 -0.258 0.000 2.476 241 L HA 0.440 4.781 4.340 0.001 0.000 0.264 241 L C -1.945 174.832 176.870 -0.156 0.000 1.224 241 L CA -1.769 52.900 54.840 -0.284 0.000 0.821 241 L CB 0.243 41.771 42.059 -0.886 0.000 1.101 241 L HN 0.560 nan 8.230 nan 0.000 0.488 242 P HA 0.243 nan 4.420 nan 0.000 0.293 242 P C -0.663 176.679 177.300 0.070 0.000 1.313 242 P CA -0.221 62.886 63.100 0.010 0.000 0.787 242 P CB 1.165 32.876 31.700 0.018 0.000 0.910 243 S N 1.894 117.664 115.700 0.116 0.000 2.632 243 S HA 0.522 4.993 4.470 0.001 0.000 0.267 243 S C 1.117 175.775 174.600 0.096 0.000 1.276 243 S CA 0.179 58.470 58.200 0.152 0.000 0.998 243 S CB 0.083 63.367 63.200 0.139 0.000 0.953 243 S HN 0.387 nan 8.310 nan 0.000 0.547 244 E N -0.320 119.934 120.200 0.091 0.000 2.474 244 E HA 0.347 4.697 4.350 0.001 0.000 0.215 244 E C 0.874 177.504 176.600 0.051 0.000 0.867 244 E CA 0.672 57.110 56.400 0.063 0.000 1.135 244 E CB -1.389 28.346 29.700 0.059 0.000 1.147 244 E HN 1.156 nan 8.360 nan 0.000 0.534 250 Y N 0.909 121.207 120.300 -0.003 0.000 2.316 250 Y HA 0.439 4.990 4.550 0.002 0.000 0.324 250 Y C -1.885 174.008 175.900 -0.011 0.000 1.267 250 Y CA -1.776 56.316 58.100 -0.015 0.000 1.311 250 Y CB 0.523 38.958 38.460 -0.042 0.000 1.267 250 Y HN 0.404 nan 8.280 nan 0.000 0.516 251 P HA 0.164 nan 4.420 nan 0.000 0.276 251 P C -1.251 176.118 177.300 0.115 0.000 1.261 251 P CA -0.305 62.907 63.100 0.187 0.000 0.800 251 P CB 0.580 32.375 31.700 0.159 0.000 1.066 252 H N 0.090 119.173 119.070 0.022 0.000 2.489 252 H HA 0.510 5.067 4.556 0.001 0.000 0.322 252 H C 0.256 175.587 175.328 0.004 0.000 1.091 252 H CA 0.090 56.067 56.048 -0.117 0.000 1.291 252 H CB 0.661 30.085 29.762 -0.564 0.000 1.436 252 H HN 0.144 nan 8.280 nan 0.000 0.480 253 R N 1.214 121.698 120.500 -0.027 0.000 2.902 253 R HA 0.498 4.838 4.340 0.001 0.000 0.258 253 R C -0.242 175.911 176.300 -0.245 0.000 1.071 253 R CA -1.010 55.019 56.100 -0.118 0.000 1.024 253 R CB 0.975 31.195 30.300 -0.134 0.000 1.184 253 R HN 0.464 nan 8.270 nan 0.000 0.492 254 R N 1.174 121.405 120.500 -0.448 0.000 2.390 254 R HA 0.423 4.764 4.340 0.001 0.000 0.291 254 R C -0.317 175.835 176.300 -0.245 0.000 1.070 254 R CA -0.335 55.499 56.100 -0.443 0.000 1.014 254 R CB 0.630 30.612 30.300 -0.530 0.000 1.007 254 R HN 0.669 nan 8.270 nan 0.000 0.466 255 I N 1.283 121.742 120.570 -0.186 0.000 2.722 255 I HA 0.352 4.523 4.170 0.001 0.000 0.295 255 I C -1.570 174.504 176.117 -0.072 0.000 1.161 255 I CA -0.654 60.591 61.300 -0.092 0.000 1.032 255 I CB 2.587 40.575 38.000 -0.019 0.000 1.244 255 I HN 0.398 nan 8.210 nan 0.000 0.421 256 D N 7.644 128.030 120.400 -0.024 0.000 2.879 256 D HA 0.592 5.233 4.640 0.001 0.000 0.236 256 D C -0.919 175.408 176.300 0.046 0.000 1.171 256 D CA 0.033 54.029 54.000 -0.008 0.000 0.868 256 D CB 2.792 43.559 40.800 -0.055 0.000 1.598 256 D HN 0.384 nan 8.370 nan 0.000 0.497 257 I N 1.676 122.314 120.570 0.114 0.000 2.466 257 I HA 0.447 4.618 4.170 0.001 0.000 0.289 257 I C -0.225 175.930 176.117 0.064 0.000 1.026 257 I CA -0.740 60.620 61.300 0.100 0.000 1.078 257 I CB 1.834 39.927 38.000 0.154 0.000 1.249 257 I HN -0.002 nan 8.210 nan 0.000 0.429 258 R N 4.684 125.189 120.500 0.008 0.000 2.670 258 R HA 0.648 4.989 4.340 0.001 0.000 0.289 258 R C -1.354 174.979 176.300 0.056 0.000 0.965 258 R CA -0.945 55.156 56.100 0.002 0.000 0.899 258 R CB 2.804 33.041 30.300 -0.106 0.000 1.173 258 R HN 0.371 nan 8.270 nan 0.000 0.456 259 L N 4.415 125.685 121.223 0.079 0.000 2.287 259 L HA 0.506 4.847 4.340 0.001 0.000 0.287 259 L C -1.137 175.897 176.870 0.273 0.000 1.022 259 L CA -0.330 54.590 54.840 0.133 0.000 0.814 259 L CB 1.055 43.113 42.059 -0.001 0.000 1.217 259 L HN 0.489 nan 8.230 nan 0.000 0.420 260 I N 5.558 126.332 120.570 0.340 0.000 2.646 260 I HA 0.516 4.686 4.170 0.001 0.000 0.299 260 I C -2.341 173.928 176.117 0.253 0.000 1.036 260 I CA -2.441 59.064 61.300 0.340 0.000 1.074 260 I CB 1.525 39.721 38.000 0.327 0.000 1.258 260 I HN 0.368 nan 8.210 nan 0.000 0.430 261 P HA 0.090 nan 4.420 nan 0.000 0.267 261 P C 0.601 177.806 177.300 -0.159 0.000 1.200 261 P CA -0.119 62.668 63.100 -0.520 0.000 0.772 261 P CB 1.095 32.503 31.700 -0.487 0.000 0.855 262 K N 2.856 123.152 120.400 -0.173 0.000 2.097 262 K HA -0.167 4.154 4.320 0.001 0.000 0.206 262 K C 1.087 177.705 176.600 0.029 0.000 1.049 262 K CA 1.623 57.874 56.287 -0.061 0.000 0.933 262 K CB -0.275 32.186 32.500 -0.065 0.000 0.717 262 K HN 0.470 nan 8.250 nan 0.000 0.442 263 D N -0.091 120.299 120.400 -0.016 0.000 2.371 263 D HA -0.139 4.502 4.640 0.001 0.000 0.234 263 D C 0.751 177.098 176.300 0.079 0.000 1.049 263 D CA 0.677 54.702 54.000 0.041 0.000 0.907 263 D CB 0.237 41.036 40.800 -0.001 0.000 0.891 263 D HN 0.443 nan 8.370 nan 0.000 0.531 264 Q N -1.603 118.257 119.800 0.100 0.000 2.126 264 Q HA 0.023 4.364 4.340 0.001 0.000 0.233 264 Q C 0.875 176.989 176.000 0.191 0.000 0.788 264 Q CA -0.443 55.449 55.803 0.147 0.000 0.968 264 Q CB 0.189 29.019 28.738 0.153 0.000 1.163 264 Q HN 0.114 nan 8.270 nan 0.000 0.471 265 Y N 0.873 121.164 120.300 -0.016 0.000 2.069 265 Y HA -0.371 4.179 4.550 -0.000 0.000 0.278 265 Y C 1.555 177.341 175.900 -0.190 0.000 1.175 265 Y CA 1.965 59.982 58.100 -0.139 0.000 1.134 265 Y CB -0.392 37.862 38.460 -0.344 0.000 0.965 265 Y HN 0.100 nan 8.280 nan 0.000 0.498 266 Y N -1.415 118.978 120.300 0.156 0.000 2.081 266 Y HA -0.349 4.201 4.550 0.001 0.000 0.280 266 Y C 2.992 178.914 175.900 0.036 0.000 1.163 266 Y CA 1.736 59.870 58.100 0.057 0.000 1.135 266 Y CB -1.431 37.105 38.460 0.126 0.000 0.970 266 Y HN 0.182 nan 8.280 nan 0.000 0.498 267 C N -0.163 119.236 119.300 0.164 0.000 2.398 267 C HA -0.205 4.256 4.460 0.001 0.000 0.276 267 C C 3.087 178.131 174.990 0.089 0.000 1.222 267 C CA 1.425 60.498 59.018 0.092 0.000 1.746 267 C CB -1.609 26.162 27.740 0.052 0.000 2.039 267 C HN 0.809 nan 8.230 nan 0.000 0.470 268 G N -0.052 108.802 108.800 0.090 0.000 2.446 268 G HA2 -0.208 3.753 3.960 0.001 0.000 0.217 268 G HA3 -0.208 3.753 3.960 0.001 0.000 0.217 268 G C 1.684 176.730 174.900 0.243 0.000 1.168 268 G CA 1.344 46.567 45.100 0.206 0.000 0.771 268 G HN 0.404 nan 8.290 nan 0.000 0.551 269 V N 0.564 120.453 119.914 -0.042 0.000 2.392 269 V HA -0.147 3.974 4.120 0.001 0.000 0.249 269 V C 2.664 178.834 176.094 0.126 0.000 1.059 269 V CA 1.653 63.931 62.300 -0.038 0.000 1.051 269 V CB -0.414 31.274 31.823 -0.226 0.000 0.658 269 V HN 0.366 nan 8.190 nan 0.000 0.455 270 L N -0.395 120.917 121.223 0.148 0.000 1.932 270 L HA -0.219 4.122 4.340 0.001 0.000 0.217 270 L C 2.275 179.217 176.870 0.121 0.000 1.077 270 L CA 2.440 57.380 54.840 0.167 0.000 0.765 270 L CB -1.113 41.033 42.059 0.145 0.000 0.888 270 L HN 0.410 nan 8.230 nan 0.000 0.433 271 Y N -0.157 120.103 120.300 -0.068 0.000 2.062 271 Y HA -0.382 4.170 4.550 0.005 0.000 0.273 271 Y C 2.133 177.826 175.900 -0.345 0.000 1.206 271 Y CA 2.501 60.441 58.100 -0.268 0.000 1.125 271 Y CB -0.745 37.416 38.460 -0.498 0.000 0.951 271 Y HN 0.291 nan 8.280 nan 0.000 0.501 272 F N -0.913 119.089 119.950 0.087 0.000 2.771 272 F HA -0.057 4.470 4.527 -0.001 0.000 0.299 272 F C 2.085 177.866 175.800 -0.031 0.000 1.177 272 F CA 1.196 59.200 58.000 0.007 0.000 1.450 272 F CB -0.492 38.565 39.000 0.095 0.000 1.114 272 F HN -0.024 nan 8.300 nan 0.000 0.587 273 T N -1.219 113.368 114.554 0.056 0.000 3.009 273 T HA 0.266 4.617 4.350 0.001 0.000 0.258 273 T C 1.673 176.366 174.700 -0.011 0.000 1.063 273 T CA 0.697 62.829 62.100 0.052 0.000 1.139 273 T CB -0.617 68.295 68.868 0.074 0.000 0.890 273 T HN 0.448 nan 8.240 nan 0.000 0.471 274 G N 1.984 110.747 108.800 -0.062 0.000 2.578 274 G HA2 -0.288 3.672 3.960 0.001 0.000 0.284 274 G HA3 -0.288 3.672 3.960 0.001 0.000 0.284 274 G C 0.423 175.359 174.900 0.060 0.000 1.283 274 G CA 0.080 45.159 45.100 -0.035 0.000 0.944 274 G HN 1.037 nan 8.290 nan 0.000 0.558 275 S N -0.479 115.257 115.700 0.060 0.000 2.612 275 S HA 0.219 4.690 4.470 0.001 0.000 0.253 275 S C 1.145 175.774 174.600 0.048 0.000 1.346 275 S CA 0.934 59.157 58.200 0.039 0.000 0.976 275 S CB 0.708 63.938 63.200 0.050 0.000 0.949 275 S HN 0.616 nan 8.310 nan 0.000 0.584 276 D N 0.482 120.875 120.400 -0.012 0.000 2.178 276 D HA -0.090 4.551 4.640 0.001 0.000 0.202 276 D C 2.003 178.295 176.300 -0.014 0.000 0.974 276 D CA 1.329 55.299 54.000 -0.050 0.000 0.841 276 D CB -0.156 40.612 40.800 -0.054 0.000 0.953 276 D HN 0.627 nan 8.370 nan 0.000 0.478 277 I N -0.454 120.138 120.570 0.037 0.000 2.252 277 I HA -0.182 3.989 4.170 0.001 0.000 0.245 277 I C 2.370 178.511 176.117 0.041 0.000 1.102 277 I CA 0.865 62.189 61.300 0.039 0.000 1.385 277 I CB -1.710 36.328 38.000 0.063 0.000 1.064 277 I HN -0.148 nan 8.210 nan 0.000 0.414 278 F N 3.201 123.149 119.950 -0.003 0.000 2.043 278 F HA -0.308 4.219 4.527 0.001 0.000 0.297 278 F C 2.207 178.022 175.800 0.026 0.000 1.118 278 F CA 2.475 60.493 58.000 0.029 0.000 1.202 278 F CB -0.919 38.090 39.000 0.015 0.000 0.965 278 F HN 0.165 nan 8.300 nan 0.000 0.482 279 N N -0.065 118.516 118.700 -0.198 0.000 2.104 279 N HA -0.202 4.538 4.740 0.001 0.000 0.190 279 N C 2.044 177.395 175.510 -0.266 0.000 1.024 279 N CA 2.346 55.230 53.050 -0.277 0.000 0.853 279 N CB -0.478 37.902 38.487 -0.178 0.000 1.008 279 N HN 0.426 nan 8.380 nan 0.000 0.424 280 K N 1.240 121.538 120.400 -0.170 0.000 2.009 280 K HA -0.130 4.191 4.320 0.001 0.000 0.210 280 K C 1.749 178.270 176.600 -0.131 0.000 1.049 280 K CA 2.014 58.231 56.287 -0.117 0.000 0.929 280 K CB -1.496 30.967 32.500 -0.062 0.000 0.714 280 K HN 0.407 nan 8.250 nan 0.000 0.440 281 N N -0.206 118.413 118.700 -0.134 0.000 2.120 281 N HA -0.111 4.630 4.740 0.001 0.000 0.188 281 N C 2.025 177.465 175.510 -0.117 0.000 1.024 281 N CA 1.686 54.703 53.050 -0.056 0.000 0.852 281 N CB -0.190 38.329 38.487 0.054 0.000 1.003 281 N HN 0.569 nan 8.380 nan 0.000 0.424 282 M N 1.270 120.661 119.600 -0.347 0.000 2.086 282 M HA -0.081 4.400 4.480 0.001 0.000 0.261 282 M C 1.562 177.632 176.300 -0.382 0.000 1.067 282 M CA 1.465 56.469 55.300 -0.493 0.000 1.116 282 M CB 0.124 32.311 32.600 -0.688 0.000 1.348 282 M HN 0.003 nan 8.290 nan 0.000 0.407 283 R N 0.890 121.221 120.500 -0.281 0.000 2.152 283 R HA -0.024 4.317 4.340 0.001 0.000 0.232 283 R C 2.213 178.415 176.300 -0.163 0.000 1.117 283 R CA 1.376 57.353 56.100 -0.204 0.000 0.981 283 R CB -1.538 28.679 30.300 -0.138 0.000 0.870 283 R HN 0.584 nan 8.270 nan 0.000 0.451 284 A N 1.415 124.156 122.820 -0.132 0.000 1.858 284 A HA -0.233 4.088 4.320 0.001 0.000 0.216 284 A C 2.161 179.710 177.584 -0.059 0.000 1.190 284 A CA 1.795 53.791 52.037 -0.069 0.000 0.617 284 A CB -0.809 18.175 19.000 -0.026 0.000 0.827 284 A HN 0.431 nan 8.150 nan 0.000 0.443 285 H N 0.370 119.311 119.070 -0.215 0.000 2.251 285 H HA -0.071 4.487 4.556 0.002 0.000 0.294 285 H C 2.190 177.371 175.328 -0.245 0.000 1.078 285 H CA 2.457 58.348 56.048 -0.262 0.000 1.246 285 H CB -0.791 28.624 29.762 -0.578 0.000 1.358 285 H HN 0.365 nan 8.280 nan 0.000 0.488 286 A N 0.697 123.181 122.820 -0.559 0.000 1.985 286 A HA -0.242 4.078 4.320 0.001 0.000 0.223 286 A C 2.511 179.977 177.584 -0.197 0.000 1.189 286 A CA 2.130 53.926 52.037 -0.402 0.000 0.658 286 A CB -1.201 17.639 19.000 -0.266 0.000 0.820 286 A HN 0.522 nan 8.150 nan 0.000 0.464 287 L N -0.497 120.621 121.223 -0.174 0.000 2.056 287 L HA -0.098 4.243 4.340 0.001 0.000 0.207 287 L C 2.101 178.901 176.870 -0.117 0.000 1.078 287 L CA 2.578 57.351 54.840 -0.113 0.000 0.749 287 L CB -0.927 41.081 42.059 -0.085 0.000 0.901 287 L HN 0.383 nan 8.230 nan 0.000 0.433 288 E N 0.268 120.396 120.200 -0.121 0.000 2.070 288 E HA -0.215 4.136 4.350 0.001 0.000 0.197 288 E C 2.000 178.545 176.600 -0.091 0.000 1.004 288 E CA 1.495 57.854 56.400 -0.067 0.000 0.805 288 E CB -0.266 29.448 29.700 0.023 0.000 0.744 288 E HN 0.436 nan 8.360 nan 0.000 0.451 289 K N -0.676 119.625 120.400 -0.164 0.000 2.525 289 K HA 0.089 4.409 4.320 0.001 0.000 0.192 289 K C 0.456 176.976 176.600 -0.134 0.000 1.029 289 K CA 0.597 56.826 56.287 -0.097 0.000 1.029 289 K CB 0.161 32.610 32.500 -0.085 0.000 0.814 289 K HN 0.276 nan 8.250 nan 0.000 0.503 290 G N 1.563 110.241 108.800 -0.204 0.000 2.291 290 G HA2 -0.241 3.719 3.960 0.001 0.000 0.271 290 G HA3 -0.241 3.719 3.960 0.001 0.000 0.271 290 G C -0.518 174.009 174.900 -0.622 0.000 1.099 290 G CA -0.372 44.509 45.100 -0.365 0.000 0.919 290 G HN 0.185 nan 8.290 nan 0.000 0.496 291 F N -0.987 118.881 119.950 -0.138 0.000 2.608 291 F HA 0.692 5.219 4.527 -0.001 0.000 0.309 291 F C 0.164 175.873 175.800 -0.153 0.000 1.103 291 F CA -0.420 57.495 58.000 -0.141 0.000 0.954 291 F CB 2.449 41.351 39.000 -0.163 0.000 1.267 291 F HN 0.139 nan 8.300 nan 0.000 0.444 292 T N 4.456 119.074 114.554 0.106 0.000 2.791 292 T HA 0.774 5.125 4.350 0.001 0.000 0.288 292 T C -0.663 174.025 174.700 -0.020 0.000 0.999 292 T CA -0.238 61.866 62.100 0.007 0.000 0.952 292 T CB 0.050 68.909 68.868 -0.014 0.000 0.938 292 T HN 0.440 nan 8.240 nan 0.000 0.444 293 I N 5.631 126.160 120.570 -0.068 0.000 2.707 293 I HA 0.591 4.762 4.170 0.001 0.000 0.309 293 I C 0.481 176.538 176.117 -0.100 0.000 1.001 293 I CA -1.011 60.228 61.300 -0.102 0.000 1.129 293 I CB 1.898 39.810 38.000 -0.146 0.000 1.308 293 I HN 0.809 nan 8.210 nan 0.000 0.466 294 N N 2.147 120.773 118.700 -0.124 0.000 3.364 294 N HA 0.128 4.869 4.740 0.001 0.000 0.294 294 N C -0.223 175.092 175.510 -0.325 0.000 1.562 294 N CA -0.619 52.306 53.050 -0.208 0.000 0.862 294 N CB 1.032 39.398 38.487 -0.202 0.000 1.691 294 N HN 0.536 nan 8.380 nan 0.000 0.572 295 E N -0.161 119.617 120.200 -0.703 0.000 2.418 295 E HA -0.100 4.251 4.350 0.001 0.000 0.197 295 E C 0.355 176.617 176.600 -0.563 0.000 1.026 295 E CA 1.241 57.118 56.400 -0.872 0.000 0.862 295 E CB -0.339 28.388 29.700 -1.622 0.000 0.799 295 E HN 0.642 nan 8.360 nan 0.000 0.518 296 Y N 1.640 121.869 120.300 -0.118 0.000 2.422 296 Y HA 0.173 4.730 4.550 0.012 0.000 0.291 296 Y C 1.526 177.404 175.900 -0.037 0.000 1.144 296 Y CA 0.702 58.773 58.100 -0.048 0.000 1.208 296 Y CB 0.062 38.495 38.460 -0.045 0.000 1.195 296 Y HN 0.097 nan 8.280 nan 0.000 0.535 297 T N -2.033 112.577 114.554 0.095 0.000 2.843 297 T HA 0.550 4.901 4.350 0.001 0.000 0.302 297 T C -1.207 173.461 174.700 -0.052 0.000 1.232 297 T CA -0.776 61.336 62.100 0.019 0.000 1.009 297 T CB 1.759 70.648 68.868 0.035 0.000 1.254 297 T HN 0.104 nan 8.240 nan 0.000 0.504 298 I N 0.542 121.042 120.570 -0.116 0.000 2.441 298 I HA 0.781 4.952 4.170 0.001 0.000 0.295 298 I C -0.658 175.381 176.117 -0.129 0.000 0.994 298 I CA -0.929 60.266 61.300 -0.176 0.000 1.144 298 I CB 1.207 38.978 38.000 -0.381 0.000 1.314 298 I HN 0.762 nan 8.210 nan 0.000 0.445 299 R N 6.374 126.883 120.500 0.015 0.000 2.764 299 R HA 0.564 4.905 4.340 0.001 0.000 0.270 299 R C -2.827 173.649 176.300 0.293 0.000 1.014 299 R CA -1.605 54.553 56.100 0.097 0.000 0.904 299 R CB 2.163 32.482 30.300 0.032 0.000 1.236 299 R HN 0.360 nan 8.270 nan 0.000 0.466 300 P HA 0.249 nan 4.420 nan 0.000 0.292 300 P C -0.717 176.497 177.300 -0.145 0.000 1.283 300 P CA -0.505 62.501 63.100 -0.158 0.000 0.835 300 P CB 0.995 32.625 31.700 -0.117 0.000 1.017 301 L N 1.754 122.840 121.223 -0.228 0.000 2.718 301 L HA 0.791 5.132 4.340 0.001 0.000 0.147 301 L C 1.596 178.392 176.870 -0.123 0.000 1.748 301 L CA 0.678 55.432 54.840 -0.143 0.000 2.748 301 L CB -1.001 40.974 42.059 -0.139 0.000 2.984 301 L HN 0.727 nan 8.230 nan 0.000 0.700 302 G N -2.978 105.759 108.800 -0.106 0.000 2.317 302 G HA2 0.475 4.436 3.960 0.001 0.000 0.293 302 G HA3 0.475 4.436 3.960 0.001 0.000 0.293 302 G C -1.365 173.496 174.900 -0.065 0.000 1.287 302 G CA -0.382 44.668 45.100 -0.083 0.000 0.850 302 G HN 0.580 nan 8.290 nan 0.000 0.515 303 V N -0.621 119.262 119.914 -0.051 0.000 2.872 303 V HA 0.595 4.716 4.120 0.001 0.000 0.307 303 V C 2.022 178.095 176.094 -0.035 0.000 1.072 303 V CA 2.889 65.165 62.300 -0.040 0.000 1.148 303 V CB -0.287 31.517 31.823 -0.032 0.000 0.954 303 V HN 3.025 nan 8.190 nan 0.000 0.490 304 T N 1.143 115.679 114.554 -0.031 0.000 10.012 304 T HA 0.009 4.360 4.350 0.001 0.000 0.364 304 T C 2.348 177.030 174.700 -0.030 0.000 1.801 304 T CA 3.301 65.385 62.100 -0.027 0.000 2.812 304 T CB -1.630 67.225 68.868 -0.023 0.000 2.543 304 T HN 3.050 nan 8.240 nan 0.000 1.030 305 G N -0.907 107.870 108.800 -0.038 0.000 2.420 305 G HA2 0.276 4.237 3.960 0.001 0.000 0.221 305 G HA3 0.276 4.237 3.960 0.001 0.000 0.221 305 G C 1.627 176.503 174.900 -0.040 0.000 1.117 305 G CA 1.479 46.553 45.100 -0.043 0.000 0.657 305 G HN 2.329 nan 8.290 nan 0.000 0.512 306 V N 0.970 120.865 119.914 -0.031 0.000 2.399 306 V HA 0.648 4.769 4.120 0.001 0.000 0.245 306 V C 0.856 176.933 176.094 -0.028 0.000 1.089 306 V CA 1.744 64.029 62.300 -0.026 0.000 1.196 306 V CB -0.681 31.130 31.823 -0.019 0.000 1.221 306 V HN 2.127 nan 8.190 nan 0.000 0.482 307 A N 3.141 125.942 122.820 -0.033 0.000 2.533 307 A HA 1.107 5.428 4.320 0.001 0.000 0.293 307 A C 0.195 177.763 177.584 -0.028 0.000 1.228 307 A CA -0.217 51.800 52.037 -0.033 0.000 0.689 307 A CB 1.537 20.510 19.000 -0.046 0.000 1.303 307 A HN 2.557 nan 8.150 nan 0.000 0.444 308 G N -1.347 107.438 108.800 -0.025 0.000 2.369 308 G HA2 0.530 4.491 3.960 0.001 0.000 0.293 308 G HA3 0.530 4.491 3.960 0.001 0.000 0.293 308 G C -0.924 173.974 174.900 -0.003 0.000 1.301 308 G CA 0.396 45.489 45.100 -0.011 0.000 0.913 308 G HN 1.591 nan 8.290 nan 0.000 0.540 309 E N -0.050 120.152 120.200 0.004 0.000 2.500 309 E HA 0.093 4.444 4.350 0.001 0.000 0.206 309 E C -2.780 173.824 176.600 0.005 0.000 1.213 309 E CA -0.597 55.805 56.400 0.005 0.000 0.457 309 E CB 0.100 29.805 29.700 0.007 0.000 0.866 309 E HN 0.518 nan 8.360 nan 0.000 0.443 310 P HA -0.163 nan 4.420 nan 0.000 0.255 310 P C -0.349 176.929 177.300 -0.036 0.000 1.114 310 P CA 0.424 63.507 63.100 -0.029 0.000 0.765 310 P CB 0.126 31.816 31.700 -0.017 0.000 0.694 311 L N 6.675 127.831 121.223 -0.110 0.000 2.439 311 L HA 0.427 4.768 4.340 0.001 0.000 0.261 311 L C -1.722 175.107 176.870 -0.069 0.000 1.153 311 L CA -1.862 52.910 54.840 -0.115 0.000 0.808 311 L CB -0.822 40.972 42.059 -0.441 0.000 1.126 311 L HN 0.285 nan 8.230 nan 0.000 0.460 312 P HA 0.315 nan 4.420 nan 0.000 0.280 312 P C -1.131 176.253 177.300 0.141 0.000 1.244 312 P CA -0.210 62.947 63.100 0.095 0.000 0.784 312 P CB 0.979 32.746 31.700 0.111 0.000 0.913 313 V N 3.060 123.049 119.914 0.126 0.000 2.656 313 V HA 0.360 4.481 4.120 0.001 0.000 0.307 313 V C 0.183 176.381 176.094 0.174 0.000 1.051 313 V CA -0.265 62.131 62.300 0.160 0.000 0.893 313 V CB 2.346 34.264 31.823 0.157 0.000 0.999 313 V HN 0.541 nan 8.190 nan 0.000 0.426 314 D N 1.624 122.061 120.400 0.061 0.000 2.516 314 D HA 0.185 4.826 4.640 0.001 0.000 0.241 314 D C 0.251 176.250 176.300 -0.502 0.000 1.246 314 D CA 0.491 54.480 54.000 -0.018 0.000 0.808 314 D CB 1.586 42.377 40.800 -0.015 0.000 1.147 314 D HN 0.689 nan 8.370 nan 0.000 0.527 315 S N -0.993 114.327 115.700 -0.634 0.000 2.615 315 S HA 0.244 4.714 4.470 0.001 0.000 0.268 315 S C 0.473 174.866 174.600 -0.345 0.000 1.146 315 S CA -0.699 56.909 58.200 -0.986 0.000 0.818 315 S CB 2.376 65.308 63.200 -0.446 0.000 1.111 315 S HN -0.178 nan 8.310 nan 0.000 0.465 316 E N 0.423 120.575 120.200 -0.081 0.000 2.051 316 E HA -0.201 4.149 4.350 0.001 0.000 0.192 316 E C 1.648 178.479 176.600 0.385 0.000 0.991 316 E CA 1.784 58.372 56.400 0.314 0.000 0.799 316 E CB -0.281 29.762 29.700 0.572 0.000 0.748 316 E HN 0.630 nan 8.360 nan 0.000 0.449 317 Q N 1.066 120.973 119.800 0.180 0.000 2.118 317 Q HA -0.243 4.098 4.340 0.001 0.000 0.211 317 Q C 1.728 177.857 176.000 0.215 0.000 0.998 317 Q CA 1.944 57.825 55.803 0.130 0.000 0.872 317 Q CB -0.383 28.216 28.738 -0.231 0.000 0.925 317 Q HN 0.288 nan 8.270 nan 0.000 0.414 318 D N -0.194 120.274 120.400 0.113 0.000 2.182 318 D HA -0.138 4.503 4.640 0.001 0.000 0.201 318 D C 1.811 178.297 176.300 0.310 0.000 0.986 318 D CA 0.943 55.034 54.000 0.152 0.000 0.847 318 D CB -0.236 40.671 40.800 0.178 0.000 0.942 318 D HN 0.328 nan 8.370 nan 0.000 0.467 319 I N -0.015 120.714 120.570 0.266 0.000 2.142 319 I HA -0.261 3.910 4.170 0.001 0.000 0.240 319 I C 2.136 178.333 176.117 0.133 0.000 1.078 319 I CA 0.883 62.266 61.300 0.140 0.000 1.343 319 I CB -0.345 37.628 38.000 -0.045 0.000 1.046 319 I HN -0.143 nan 8.210 nan 0.000 0.405 320 F N 1.245 121.334 119.950 0.231 0.000 2.095 320 F HA -0.266 4.262 4.527 0.002 0.000 0.298 320 F C 2.374 178.291 175.800 0.194 0.000 1.104 320 F CA 1.744 59.913 58.000 0.281 0.000 1.232 320 F CB -0.695 38.556 39.000 0.418 0.000 0.987 320 F HN 0.114 nan 8.300 nan 0.000 0.475 321 D N -0.981 119.606 120.400 0.312 0.000 2.123 321 D HA -0.233 4.408 4.640 0.001 0.000 0.196 321 D C 2.210 178.493 176.300 -0.029 0.000 0.992 321 D CA 1.550 55.609 54.000 0.098 0.000 0.833 321 D CB -0.673 40.094 40.800 -0.055 0.000 0.954 321 D HN 0.302 nan 8.370 nan 0.000 0.455 322 Y N 0.774 121.012 120.300 -0.103 0.000 2.274 322 Y HA -0.107 4.444 4.550 0.003 0.000 0.290 322 Y C 2.259 177.973 175.900 -0.309 0.000 1.145 322 Y CA 0.818 58.736 58.100 -0.304 0.000 1.203 322 Y CB -0.308 37.746 38.460 -0.676 0.000 0.984 322 Y HN 0.091 nan 8.280 nan 0.000 0.533 323 I N -0.739 119.806 120.570 -0.042 0.000 3.883 323 I HA 0.077 4.248 4.170 0.001 0.000 0.326 323 I C 0.109 176.308 176.117 0.136 0.000 1.283 323 I CA -0.153 61.110 61.300 -0.061 0.000 1.161 323 I CB -0.684 37.140 38.000 -0.293 0.000 1.012 323 I HN 0.173 nan 8.210 nan 0.000 0.421 324 Q N 0.202 120.126 119.800 0.207 0.000 2.420 324 Q HA -0.231 4.110 4.340 0.001 0.000 0.367 324 Q C -1.782 174.514 176.000 0.493 0.000 1.369 324 Q CA 0.754 56.726 55.803 0.281 0.000 1.080 324 Q CB -2.210 26.652 28.738 0.206 0.000 1.223 324 Q HN 0.628 nan 8.270 nan 0.000 0.315 325 W N 0.135 121.602 121.300 0.278 0.000 3.138 325 W HA 0.630 5.292 4.660 0.003 0.000 0.331 325 W C 0.319 176.975 176.519 0.227 0.000 1.166 325 W CA -0.206 57.303 57.345 0.273 0.000 1.212 325 W CB 1.211 30.926 29.460 0.425 0.000 1.399 325 W HN 0.697 nan 8.180 nan 0.000 0.514 326 R N 1.856 122.478 120.500 0.204 0.000 2.756 326 R HA 0.098 4.439 4.340 0.001 0.000 0.264 326 R C -0.868 175.389 176.300 -0.071 0.000 1.026 326 R CA 0.039 56.169 56.100 0.049 0.000 1.121 326 R CB -0.505 29.747 30.300 -0.080 0.000 0.999 326 R HN 0.542 nan 8.270 nan 0.000 0.449 327 Y N 1.361 121.461 120.300 -0.335 0.000 2.402 327 Y HA 0.378 4.929 4.550 0.001 0.000 0.333 327 Y C 0.274 175.651 175.900 -0.872 0.000 1.076 327 Y CA -0.314 57.246 58.100 -0.901 0.000 1.299 327 Y CB 0.856 39.030 38.460 -0.477 0.000 1.197 327 Y HN 0.697 nan 8.280 nan 0.000 0.517 328 R N 5.294 124.604 120.500 -1.984 0.000 2.229 328 R HA 0.201 4.542 4.340 0.001 0.000 0.328 328 R C -0.340 175.268 176.300 -1.152 0.000 1.009 328 R CA -0.531 54.943 56.100 -1.044 0.000 0.864 328 R CB 0.755 30.751 30.300 -0.506 0.000 1.085 328 R HN 0.756 nan 8.270 nan 0.000 0.453 329 E N 4.462 124.253 120.200 -0.680 0.000 2.418 329 E HA -0.043 4.307 4.350 0.001 0.000 0.261 329 E C -1.342 175.064 176.600 -0.324 0.000 1.070 329 E CA -1.389 54.795 56.400 -0.361 0.000 0.931 329 E CB 0.523 30.143 29.700 -0.134 0.000 0.954 329 E HN 0.373 nan 8.360 nan 0.000 0.439 330 P HA -0.314 nan 4.420 nan 0.000 0.216 330 P C 1.123 178.291 177.300 -0.221 0.000 1.154 330 P CA 1.858 64.843 63.100 -0.193 0.000 0.865 330 P CB -0.014 31.632 31.700 -0.090 0.000 0.789 331 K N 0.099 120.393 120.400 -0.178 0.000 2.063 331 K HA -0.164 4.156 4.320 0.001 0.000 0.208 331 K C 0.672 177.162 176.600 -0.183 0.000 1.048 331 K CA 1.813 58.003 56.287 -0.162 0.000 0.928 331 K CB -1.033 31.389 32.500 -0.130 0.000 0.713 331 K HN 0.060 nan 8.250 nan 0.000 0.442 332 D N 1.505 121.774 120.400 -0.218 0.000 2.395 332 D HA 0.003 4.644 4.640 0.001 0.000 0.250 332 D C 0.423 176.541 176.300 -0.304 0.000 1.203 332 D CA 0.315 54.180 54.000 -0.226 0.000 0.872 332 D CB 0.073 40.742 40.800 -0.217 0.000 0.941 332 D HN 0.387 nan 8.370 nan 0.000 0.504 333 R N -0.295 119.989 120.500 -0.360 0.000 2.466 333 R HA 0.188 4.529 4.340 0.001 0.000 0.279 333 R C 1.386 177.535 176.300 -0.253 0.000 0.976 333 R CA -0.118 55.634 56.100 -0.580 0.000 1.081 333 R CB 0.235 29.892 30.300 -1.071 0.000 1.215 333 R HN -0.082 nan 8.270 nan 0.000 0.546 334 S N 1.459 117.089 115.700 -0.116 0.000 2.419 334 S HA -0.188 4.282 4.470 0.001 0.000 0.235 334 S C 0.695 175.331 174.600 0.061 0.000 1.019 334 S CA 1.525 59.710 58.200 -0.025 0.000 0.982 334 S CB -0.171 63.011 63.200 -0.030 0.000 0.789 334 S HN 0.625 nan 8.310 nan 0.000 0.490 335 E N 0.000 120.278 120.200 0.130 0.000 2.725 335 E HA 0.000 4.351 4.350 0.001 0.000 0.291 335 E CA 0.000 56.526 56.400 0.210 0.000 0.976 335 E CB 0.000 29.759 29.700 0.099 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440