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 2fa1_1_A DATA FIRST_RESID 83 DATA SEQUENCE HMNAQARFSQ NLLDQGSHPT SEKLLSVLRP ASGHVADALG ITEGENVIHL DATA SEQUENCE RTLRRVNGVA LCLIDHYFAD LTLWPTLQRF DSGSLHDFLR EQTGIALRRS DATA SEQUENCE QTRISARRAQ AKECQRLEIP NMSPLLCVRT LNHRDGESSP AEYSVSLTRA DATA SEQUENCE DMIEFTMEH 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 83 H HA 0.000 nan 4.556 nan 0.000 0.296 83 H C 0.000 175.338 175.328 0.017 0.000 0.993 83 H CA 0.000 56.059 56.048 0.019 0.000 1.023 83 H CB 0.000 29.771 29.762 0.015 0.000 1.292 84 M N 2.119 121.732 119.600 0.021 0.000 2.249 84 M HA 0.285 4.767 4.480 0.003 0.000 0.351 84 M C 0.160 176.468 176.300 0.012 0.000 1.180 84 M CA -0.328 54.984 55.300 0.019 0.000 1.127 84 M CB 0.986 33.602 32.600 0.027 0.000 1.546 84 M HN 0.792 nan 8.290 nan 0.000 0.461 85 N N 1.066 119.770 118.700 0.007 0.000 2.513 85 N HA 0.362 5.103 4.740 0.003 0.000 0.268 85 N C -0.606 174.903 175.510 -0.002 0.000 1.180 85 N CA -0.375 52.675 53.050 -0.000 0.000 0.948 85 N CB 0.905 39.389 38.487 -0.003 0.000 1.083 85 N HN 0.729 nan 8.380 nan 0.000 0.455 86 A N 1.827 124.640 122.820 -0.012 0.000 2.409 86 A HA 0.061 4.382 4.320 0.003 0.000 0.262 86 A C 0.748 178.317 177.584 -0.025 0.000 1.113 86 A CA -0.220 51.806 52.037 -0.018 0.000 0.790 86 A CB 0.415 19.396 19.000 -0.031 0.000 1.046 86 A HN 0.764 nan 8.150 nan 0.000 0.496 87 Q N 0.294 120.083 119.800 -0.019 0.000 2.360 87 Q HA 0.295 4.637 4.340 0.003 0.000 0.202 87 Q C 0.264 176.244 176.000 -0.032 0.000 0.915 87 Q CA 0.665 56.457 55.803 -0.018 0.000 0.943 87 Q CB 0.366 29.103 28.738 -0.002 0.000 1.064 87 Q HN 0.824 nan 8.270 nan 0.000 0.511 88 A N -0.093 122.696 122.820 -0.051 0.000 2.556 88 A HA 0.452 4.774 4.320 0.003 0.000 0.294 88 A C 0.177 177.681 177.584 -0.132 0.000 1.091 88 A CA -0.631 51.364 52.037 -0.071 0.000 0.704 88 A CB 1.414 20.385 19.000 -0.048 0.000 1.300 88 A HN 0.063 nan 8.150 nan 0.000 0.406 89 R N 0.418 120.794 120.500 -0.206 0.000 2.094 89 R HA -0.054 4.288 4.340 0.003 0.000 0.239 89 R C -0.385 175.536 176.300 -0.631 0.000 1.137 89 R CA 2.078 57.897 56.100 -0.468 0.000 0.943 89 R CB -0.466 29.473 30.300 -0.601 0.000 0.850 89 R HN 0.598 nan 8.270 nan 0.000 0.433 90 F N -0.827 119.075 119.950 -0.080 0.000 2.522 90 F HA 0.475 5.004 4.527 0.003 0.000 0.324 90 F C -0.058 175.673 175.800 -0.114 0.000 1.077 90 F CA -0.998 56.947 58.000 -0.092 0.000 0.944 90 F CB 2.303 41.232 39.000 -0.118 0.000 1.175 90 F HN -0.208 nan 8.300 nan 0.000 0.468 91 S N 1.201 116.959 115.700 0.096 0.000 2.482 91 S HA 0.534 5.006 4.470 0.003 0.000 0.303 91 S C -1.110 173.486 174.600 -0.007 0.000 1.091 91 S CA -0.688 57.514 58.200 0.003 0.000 1.057 91 S CB 1.788 64.999 63.200 0.019 0.000 1.031 91 S HN 0.509 nan 8.310 nan 0.000 0.485 92 Q N 2.273 122.020 119.800 -0.088 0.000 2.353 92 Q HA 0.396 4.738 4.340 0.003 0.000 0.268 92 Q C -0.892 175.181 176.000 0.122 0.000 1.045 92 Q CA -0.659 55.129 55.803 -0.026 0.000 0.811 92 Q CB 1.104 29.720 28.738 -0.203 0.000 1.305 92 Q HN 0.542 nan 8.270 nan 0.000 0.447 93 N N 3.731 122.518 118.700 0.145 0.000 2.442 93 N HA 0.002 4.744 4.740 0.003 0.000 0.265 93 N C 0.354 175.997 175.510 0.222 0.000 1.138 93 N CA -0.014 53.129 53.050 0.154 0.000 0.956 93 N CB 0.775 39.315 38.487 0.087 0.000 1.067 93 N HN 0.809 nan 8.380 nan 0.000 0.474 94 L N 4.703 126.060 121.223 0.222 0.000 2.131 94 L HA -0.001 4.340 4.340 0.003 0.000 0.210 94 L C 1.468 178.360 176.870 0.037 0.000 1.092 94 L CA 1.686 56.596 54.840 0.117 0.000 0.759 94 L CB -0.099 41.967 42.059 0.011 0.000 0.903 94 L HN 0.704 nan 8.230 nan 0.000 0.435 95 L N -1.201 120.048 121.223 0.042 0.000 2.567 95 L HA 0.102 4.444 4.340 0.003 0.000 0.225 95 L C 0.207 177.107 176.870 0.050 0.000 1.119 95 L CA -0.375 54.483 54.840 0.030 0.000 0.871 95 L CB -0.537 41.530 42.059 0.013 0.000 1.036 95 L HN 0.047 nan 8.230 nan 0.000 0.459 96 D N 1.847 122.287 120.400 0.065 0.000 2.493 96 D HA 0.008 4.650 4.640 0.003 0.000 0.240 96 D C 0.329 176.661 176.300 0.053 0.000 1.142 96 D CA 0.563 54.602 54.000 0.064 0.000 0.872 96 D CB 0.666 41.511 40.800 0.075 0.000 1.173 96 D HN 0.033 nan 8.370 nan 0.000 0.467 97 Q N 1.166 121.001 119.800 0.059 0.000 2.261 97 Q HA 0.463 4.805 4.340 0.003 0.000 0.252 97 Q C 1.089 176.943 176.000 -0.243 0.000 0.915 97 Q CA -0.282 55.557 55.803 0.059 0.000 0.915 97 Q CB 1.560 30.491 28.738 0.322 0.000 1.204 97 Q HN 0.719 nan 8.270 nan 0.000 0.421 98 G N 2.371 110.759 108.800 -0.687 0.000 2.552 98 G HA2 -0.279 3.683 3.960 0.003 0.000 0.267 98 G HA3 -0.279 3.683 3.960 0.003 0.000 0.267 98 G C -0.319 174.466 174.900 -0.193 0.000 1.174 98 G CA 0.108 44.639 45.100 -0.948 0.000 0.955 98 G HN 1.046 nan 8.290 nan 0.000 0.546 99 S N -0.335 115.303 115.700 -0.104 0.000 2.634 99 S HA 0.653 5.125 4.470 0.003 0.000 0.296 99 S C -0.269 174.380 174.600 0.082 0.000 1.104 99 S CA 0.130 58.363 58.200 0.056 0.000 0.920 99 S CB 1.981 65.242 63.200 0.102 0.000 1.111 99 S HN 1.159 nan 8.310 nan 0.000 0.493 100 H N 1.288 120.373 119.070 0.025 0.000 2.771 100 H HA 0.189 4.747 4.556 0.003 0.000 0.364 100 H C -1.842 173.507 175.328 0.034 0.000 1.133 100 H CA -0.979 55.078 56.048 0.014 0.000 1.423 100 H CB 1.065 30.815 29.762 -0.019 0.000 1.425 100 H HN 0.380 nan 8.280 nan 0.000 0.606 101 P HA -0.107 nan 4.420 nan 0.000 0.223 101 P C 0.925 178.214 177.300 -0.019 0.000 1.144 101 P CA 1.560 64.547 63.100 -0.188 0.000 0.783 101 P CB 0.012 31.559 31.700 -0.254 0.000 0.771 102 T N -5.080 109.580 114.554 0.176 0.000 3.145 102 T HA 0.162 4.514 4.350 0.003 0.000 0.255 102 T C 0.625 175.408 174.700 0.139 0.000 1.039 102 T CA -0.385 61.822 62.100 0.179 0.000 0.928 102 T CB -0.765 68.228 68.868 0.208 0.000 1.029 102 T HN 0.087 nan 8.240 nan 0.000 0.554 103 S N 1.429 117.231 115.700 0.170 0.000 2.572 103 S HA 0.316 4.787 4.470 0.003 0.000 0.279 103 S C -0.242 174.410 174.600 0.088 0.000 1.341 103 S CA -0.624 57.655 58.200 0.132 0.000 1.043 103 S CB 0.696 64.002 63.200 0.178 0.000 0.887 103 S HN 0.361 nan 8.310 nan 0.000 0.516 104 E N 1.221 121.452 120.200 0.051 0.000 2.202 104 E HA 0.285 4.637 4.350 0.003 0.000 0.272 104 E C -0.540 176.088 176.600 0.047 0.000 0.951 104 E CA -0.760 55.633 56.400 -0.011 0.000 0.813 104 E CB 1.704 31.383 29.700 -0.035 0.000 1.151 104 E HN 0.715 nan 8.360 nan 0.000 0.398 105 K N 2.202 122.594 120.400 -0.015 0.000 2.368 105 K HA 0.060 4.382 4.320 0.003 0.000 0.282 105 K C 0.433 177.041 176.600 0.013 0.000 1.035 105 K CA -0.219 56.111 56.287 0.072 0.000 0.973 105 K CB 0.475 32.983 32.500 0.014 0.000 0.957 105 K HN 0.201 nan 8.250 nan 0.000 0.474 106 L N 4.338 125.579 121.223 0.030 0.000 2.286 106 L HA 0.246 4.587 4.340 0.003 0.000 0.203 106 L C -0.045 176.820 176.870 -0.007 0.000 1.068 106 L CA 0.793 55.635 54.840 0.003 0.000 0.811 106 L CB -0.130 41.932 42.059 0.005 0.000 0.989 106 L HN 0.563 nan 8.230 nan 0.000 0.467 107 L N -1.604 119.607 121.223 -0.021 0.000 2.388 107 L HA 0.575 4.917 4.340 0.003 0.000 0.264 107 L C -0.668 176.205 176.870 0.005 0.000 0.998 107 L CA -0.116 54.700 54.840 -0.041 0.000 0.817 107 L CB 2.185 44.141 42.059 -0.172 0.000 1.338 107 L HN -0.006 nan 8.230 nan 0.000 0.414 108 S N 1.319 117.070 115.700 0.084 0.000 2.720 108 S HA 0.868 5.340 4.470 0.003 0.000 0.278 108 S C -0.865 173.958 174.600 0.372 0.000 1.172 108 S CA -0.708 57.628 58.200 0.225 0.000 1.019 108 S CB 1.255 64.602 63.200 0.245 0.000 1.049 108 S HN 0.687 nan 8.310 nan 0.000 0.483 109 V N 0.410 120.475 119.914 0.252 0.000 3.114 109 V HA 0.724 4.846 4.120 0.003 0.000 0.308 109 V C -0.963 175.016 176.094 -0.191 0.000 1.168 109 V CA -1.364 60.990 62.300 0.089 0.000 1.015 109 V CB 1.441 33.318 31.823 0.090 0.000 1.050 109 V HN 0.851 nan 8.190 nan 0.000 0.433 110 L N 3.439 124.401 121.223 -0.435 0.000 2.312 110 L HA 0.818 5.160 4.340 0.003 0.000 0.281 110 L C 0.333 177.134 176.870 -0.115 0.000 1.070 110 L CA -0.346 54.271 54.840 -0.371 0.000 0.805 110 L CB 1.167 42.890 42.059 -0.561 0.000 1.174 110 L HN 0.977 nan 8.230 nan 0.000 0.434 111 R N 2.063 122.547 120.500 -0.027 0.000 2.663 111 R HA 0.561 4.903 4.340 0.003 0.000 0.267 111 R C -3.149 173.161 176.300 0.016 0.000 1.038 111 R CA -2.069 54.044 56.100 0.022 0.000 0.886 111 R CB 1.221 31.583 30.300 0.104 0.000 1.249 111 R HN 0.145 nan 8.270 nan 0.000 0.463 112 P HA 0.031 nan 4.420 nan 0.000 0.265 112 P C -0.570 176.718 177.300 -0.019 0.000 1.193 112 P CA 0.142 63.236 63.100 -0.009 0.000 0.765 112 P CB 0.800 32.495 31.700 -0.009 0.000 0.823 113 A N 3.430 126.226 122.820 -0.041 0.000 2.492 113 A HA 0.346 4.668 4.320 0.003 0.000 0.254 113 A C 0.872 178.403 177.584 -0.089 0.000 1.091 113 A CA 0.033 52.015 52.037 -0.092 0.000 0.768 113 A CB -0.565 18.376 19.000 -0.099 0.000 1.028 113 A HN 0.612 nan 8.150 nan 0.000 0.498 114 S N 2.461 118.094 115.700 -0.112 0.000 2.596 114 S HA 0.357 4.829 4.470 0.003 0.000 0.260 114 S C 1.460 176.025 174.600 -0.060 0.000 1.336 114 S CA -0.071 58.095 58.200 -0.056 0.000 0.993 114 S CB 0.719 63.919 63.200 0.000 0.000 0.923 114 S HN 1.280 nan 8.310 nan 0.000 0.567 115 G N 0.455 109.243 108.800 -0.020 0.000 2.418 115 G HA2 -0.249 3.713 3.960 0.003 0.000 0.217 115 G HA3 -0.249 3.713 3.960 0.003 0.000 0.217 115 G C 1.340 176.222 174.900 -0.030 0.000 1.158 115 G CA 1.228 46.311 45.100 -0.029 0.000 0.771 115 G HN 1.101 nan 8.290 nan 0.000 0.545 116 H N -0.710 118.284 119.070 -0.127 0.000 2.357 116 H HA 0.076 4.634 4.556 0.003 0.000 0.301 116 H C 2.331 177.496 175.328 -0.271 0.000 1.082 116 H CA 1.197 57.154 56.048 -0.153 0.000 1.342 116 H CB -0.252 29.471 29.762 -0.065 0.000 1.389 116 H HN 0.107 nan 8.280 nan 0.000 0.511 117 V N 1.475 121.070 119.914 -0.532 0.000 2.307 117 V HA -0.235 3.887 4.120 0.003 0.000 0.245 117 V C 2.982 178.820 176.094 -0.427 0.000 1.045 117 V CA 1.662 63.572 62.300 -0.650 0.000 1.024 117 V CB -1.179 30.211 31.823 -0.722 0.000 0.651 117 V HN 0.761 nan 8.190 nan 0.000 0.449 118 A N -0.184 122.471 122.820 -0.274 0.000 1.908 118 A HA -0.291 4.031 4.320 0.003 0.000 0.218 118 A C 2.023 179.490 177.584 -0.195 0.000 1.181 118 A CA 2.181 54.107 52.037 -0.186 0.000 0.627 118 A CB -0.708 18.219 19.000 -0.122 0.000 0.818 118 A HN 0.539 nan 8.150 nan 0.000 0.445 119 D N -0.112 120.163 120.400 -0.208 0.000 2.123 119 D HA -0.078 4.564 4.640 0.003 0.000 0.196 119 D C 2.264 178.403 176.300 -0.268 0.000 0.992 119 D CA 1.558 55.441 54.000 -0.195 0.000 0.833 119 D CB -0.405 40.299 40.800 -0.161 0.000 0.954 119 D HN 0.425 nan 8.370 nan 0.000 0.455 120 A N 0.419 122.957 122.820 -0.470 0.000 1.902 120 A HA -0.092 4.230 4.320 0.003 0.000 0.217 120 A C 2.294 179.666 177.584 -0.353 0.000 1.181 120 A CA 0.867 52.551 52.037 -0.588 0.000 0.623 120 A CB -0.635 17.487 19.000 -1.463 0.000 0.818 120 A HN 0.240 nan 8.150 nan 0.000 0.443 121 L N -0.972 120.074 121.223 -0.295 0.000 2.554 121 L HA 0.158 4.500 4.340 0.003 0.000 0.226 121 L C 1.495 178.299 176.870 -0.109 0.000 1.137 121 L CA 0.417 55.160 54.840 -0.163 0.000 0.863 121 L CB -0.287 41.702 42.059 -0.117 0.000 0.985 121 L HN 0.587 nan 8.230 nan 0.000 0.451 122 G N 1.957 110.686 108.800 -0.119 0.000 2.295 122 G HA2 -0.288 3.673 3.960 0.003 0.000 0.287 122 G HA3 -0.288 3.673 3.960 0.003 0.000 0.287 122 G C 0.071 174.937 174.900 -0.056 0.000 1.055 122 G CA 0.813 45.869 45.100 -0.074 0.000 0.922 122 G HN 0.515 nan 8.290 nan 0.000 0.503 123 I N -4.141 116.388 120.570 -0.068 0.000 3.264 123 I HA 0.854 5.026 4.170 0.003 0.000 0.309 123 I C 0.304 176.389 176.117 -0.054 0.000 1.099 123 I CA -1.330 59.940 61.300 -0.050 0.000 0.989 123 I CB 1.601 39.575 38.000 -0.043 0.000 1.250 123 I HN -0.048 nan 8.210 nan 0.000 0.478 124 T N 1.409 115.938 114.554 -0.041 0.000 2.832 124 T HA 0.146 4.498 4.350 0.003 0.000 0.296 124 T C -0.101 174.572 174.700 -0.045 0.000 0.968 124 T CA -0.157 61.920 62.100 -0.039 0.000 1.107 124 T CB 0.593 69.444 68.868 -0.028 0.000 0.916 124 T HN 0.697 nan 8.240 nan 0.000 0.517 125 E N 1.509 121.680 120.200 -0.048 0.000 2.529 125 E HA 0.190 4.542 4.350 0.003 0.000 0.259 125 E C 1.330 177.908 176.600 -0.037 0.000 0.966 125 E CA 1.024 57.395 56.400 -0.048 0.000 0.937 125 E CB -0.283 29.392 29.700 -0.041 0.000 0.923 125 E HN 0.908 nan 8.360 nan 0.000 0.468 126 G N 3.529 112.307 108.800 -0.037 0.000 2.258 126 G HA2 -0.301 3.661 3.960 0.003 0.000 0.233 126 G HA3 -0.301 3.661 3.960 0.003 0.000 0.233 126 G C 0.004 174.890 174.900 -0.025 0.000 1.006 126 G CA 0.195 45.279 45.100 -0.027 0.000 0.620 126 G HN 0.627 nan 8.290 nan 0.000 0.511 127 E N 1.355 121.539 120.200 -0.028 0.000 2.413 127 E HA 0.228 4.579 4.350 0.003 0.000 0.263 127 E C 0.244 176.831 176.600 -0.022 0.000 1.015 127 E CA -0.382 56.005 56.400 -0.023 0.000 0.916 127 E CB 0.286 29.972 29.700 -0.022 0.000 0.947 127 E HN 0.313 nan 8.360 nan 0.000 0.440 128 N N 1.100 119.786 118.700 -0.023 0.000 2.479 128 N HA 0.121 4.863 4.740 0.003 0.000 0.257 128 N C -0.517 174.990 175.510 -0.005 0.000 1.232 128 N CA -0.033 53.000 53.050 -0.028 0.000 0.920 128 N CB 0.988 39.438 38.487 -0.062 0.000 1.105 128 N HN 0.276 nan 8.380 nan 0.000 0.444 129 V N -1.327 118.600 119.914 0.023 0.000 3.160 129 V HA 0.613 4.735 4.120 0.003 0.000 0.310 129 V C -0.137 176.021 176.094 0.107 0.000 1.181 129 V CA -1.070 61.285 62.300 0.092 0.000 1.047 129 V CB 1.544 33.453 31.823 0.142 0.000 1.068 129 V HN 0.420 nan 8.190 nan 0.000 0.441 130 I N 2.129 122.823 120.570 0.207 0.000 2.342 130 I HA 0.408 4.579 4.170 0.003 0.000 0.291 130 I C -0.127 176.239 176.117 0.414 0.000 1.010 130 I CA -0.146 61.292 61.300 0.229 0.000 1.308 130 I CB 0.659 38.848 38.000 0.315 0.000 1.400 130 I HN 0.836 nan 8.210 nan 0.000 0.488 131 H N 7.243 126.433 119.070 0.199 0.000 2.511 131 H HA 0.520 5.077 4.556 0.003 0.000 0.328 131 H C -1.589 173.826 175.328 0.145 0.000 1.044 131 H CA -0.976 55.148 56.048 0.127 0.000 1.212 131 H CB 1.456 31.298 29.762 0.135 0.000 1.428 131 H HN 0.397 nan 8.280 nan 0.000 0.483 132 L N 5.219 126.524 121.223 0.137 0.000 2.346 132 L HA 0.428 4.770 4.340 0.003 0.000 0.276 132 L C -0.266 176.583 176.870 -0.034 0.000 1.006 132 L CA -0.456 54.408 54.840 0.039 0.000 0.817 132 L CB 1.775 43.926 42.059 0.152 0.000 1.272 132 L HN 0.620 nan 8.230 nan 0.000 0.421 133 R N 1.358 121.796 120.500 -0.105 0.000 2.562 133 R HA 0.792 5.134 4.340 0.003 0.000 0.298 133 R C -1.083 175.271 176.300 0.089 0.000 0.961 133 R CA -0.322 55.767 56.100 -0.018 0.000 0.881 133 R CB 1.549 31.783 30.300 -0.110 0.000 1.159 133 R HN 0.779 nan 8.270 nan 0.000 0.450 134 T N 1.080 115.718 114.554 0.140 0.000 2.916 134 T HA 0.656 5.008 4.350 0.003 0.000 0.292 134 T C -1.041 173.711 174.700 0.087 0.000 1.064 134 T CA -0.895 61.298 62.100 0.156 0.000 1.011 134 T CB 1.771 70.785 68.868 0.244 0.000 1.152 134 T HN 0.377 nan 8.240 nan 0.000 0.510 135 L N 0.440 121.705 121.223 0.069 0.000 2.472 135 L HA 0.680 5.022 4.340 0.003 0.000 0.260 135 L C -0.732 176.144 176.870 0.011 0.000 0.963 135 L CA -0.780 54.076 54.840 0.026 0.000 0.829 135 L CB 2.319 44.385 42.059 0.010 0.000 1.348 135 L HN 0.954 nan 8.230 nan 0.000 0.408 136 R N 3.978 124.462 120.500 -0.027 0.000 2.393 136 R HA 0.748 5.090 4.340 0.003 0.000 0.310 136 R C -1.038 175.192 176.300 -0.117 0.000 0.968 136 R CA -0.559 55.490 56.100 -0.086 0.000 0.867 136 R CB 1.088 31.295 30.300 -0.155 0.000 1.124 136 R HN 0.773 nan 8.270 nan 0.000 0.450 137 R N 2.268 122.696 120.500 -0.120 0.000 2.854 137 R HA 0.557 4.899 4.340 0.003 0.000 0.271 137 R C -1.361 174.850 176.300 -0.148 0.000 0.994 137 R CA -1.035 54.998 56.100 -0.112 0.000 0.945 137 R CB 2.671 32.932 30.300 -0.065 0.000 1.194 137 R HN 0.295 nan 8.270 nan 0.000 0.476 138 V N 2.700 122.536 119.914 -0.131 0.000 2.525 138 V HA 0.180 4.302 4.120 0.003 0.000 0.299 138 V C -0.358 175.719 176.094 -0.028 0.000 1.034 138 V CA -0.979 61.258 62.300 -0.105 0.000 0.863 138 V CB 1.605 33.332 31.823 -0.159 0.000 0.999 138 V HN 0.832 nan 8.190 nan 0.000 0.423 139 N N 4.029 122.721 118.700 -0.015 0.000 2.714 139 N HA -0.230 4.512 4.740 0.003 0.000 0.252 139 N C 1.244 176.750 175.510 -0.006 0.000 1.014 139 N CA 1.737 54.786 53.050 -0.001 0.000 0.735 139 N CB -0.859 37.638 38.487 0.017 0.000 0.924 139 N HN 1.550 nan 8.380 nan 0.000 0.540 140 G N -2.990 105.799 108.800 -0.018 0.000 2.225 140 G HA2 -0.337 3.625 3.960 0.003 0.000 0.254 140 G HA3 -0.337 3.625 3.960 0.003 0.000 0.254 140 G C 0.067 174.957 174.900 -0.017 0.000 0.988 140 G CA 0.290 45.380 45.100 -0.016 0.000 0.625 140 G HN 0.483 nan 8.290 nan 0.000 0.527 141 V N 2.070 121.974 119.914 -0.017 0.000 2.406 141 V HA 0.669 4.791 4.120 0.003 0.000 0.272 141 V C 0.997 177.072 176.094 -0.031 0.000 1.043 141 V CA -0.198 62.095 62.300 -0.012 0.000 0.915 141 V CB 1.127 32.954 31.823 0.008 0.000 0.988 141 V HN 1.086 nan 8.190 nan 0.000 0.466 142 A N 5.660 128.465 122.820 -0.025 0.000 2.450 142 A HA 0.531 4.853 4.320 0.003 0.000 0.255 142 A C 0.726 178.286 177.584 -0.041 0.000 1.096 142 A CA -0.006 52.010 52.037 -0.035 0.000 0.778 142 A CB 0.228 19.217 19.000 -0.018 0.000 1.031 142 A HN 0.908 nan 8.150 nan 0.000 0.494 143 L N 1.307 122.487 121.223 -0.071 0.000 2.600 143 L HA 0.202 4.544 4.340 0.003 0.000 0.213 143 L C 0.516 177.348 176.870 -0.063 0.000 1.045 143 L CA 0.372 55.163 54.840 -0.081 0.000 0.863 143 L CB 0.599 42.552 42.059 -0.177 0.000 1.189 143 L HN 0.716 nan 8.230 nan 0.000 0.484 144 C N 1.199 120.460 119.300 -0.066 0.000 2.505 144 C HA 0.621 5.083 4.460 0.003 0.000 0.342 144 C C -0.908 174.073 174.990 -0.014 0.000 1.121 144 C CA -0.890 58.108 59.018 -0.034 0.000 1.306 144 C CB 0.604 28.314 27.740 -0.049 0.000 1.897 144 C HN 0.208 nan 8.230 nan 0.000 0.446 145 L N 7.550 128.771 121.223 -0.003 0.000 2.329 145 L HA 0.841 5.182 4.340 0.003 0.000 0.279 145 L C -0.860 175.993 176.870 -0.029 0.000 1.014 145 L CA -0.161 54.677 54.840 -0.003 0.000 0.814 145 L CB 1.252 43.312 42.059 0.003 0.000 1.257 145 L HN 0.674 nan 8.230 nan 0.000 0.424 146 I N 3.756 124.292 120.570 -0.057 0.000 2.533 146 I HA 0.367 4.539 4.170 0.003 0.000 0.290 146 I C -1.117 174.842 176.117 -0.263 0.000 1.056 146 I CA -0.709 60.464 61.300 -0.213 0.000 1.057 146 I CB 2.065 39.873 38.000 -0.319 0.000 1.240 146 I HN 0.497 nan 8.210 nan 0.000 0.423 147 D N 5.117 125.329 120.400 -0.314 0.000 2.280 147 D HA 0.343 4.985 4.640 0.003 0.000 0.236 147 D C -0.639 175.287 176.300 -0.624 0.000 1.082 147 D CA -0.206 53.610 54.000 -0.306 0.000 0.834 147 D CB 1.322 42.045 40.800 -0.129 0.000 1.100 147 D HN 0.424 nan 8.370 nan 0.000 0.486 148 H N 2.253 121.076 119.070 -0.411 0.000 2.489 148 H HA 0.291 4.848 4.556 0.003 0.000 0.343 148 H C -0.824 174.202 175.328 -0.505 0.000 1.086 148 H CA -0.415 55.389 56.048 -0.406 0.000 1.198 148 H CB 1.416 31.089 29.762 -0.148 0.000 1.490 148 H HN 0.367 nan 8.280 nan 0.000 0.504 149 Y N 2.194 122.401 120.300 -0.156 0.000 2.346 149 Y HA 0.265 4.817 4.550 0.002 0.000 0.332 149 Y C -0.741 175.042 175.900 -0.195 0.000 0.985 149 Y CA -0.683 57.408 58.100 -0.015 0.000 1.112 149 Y CB 1.122 39.582 38.460 -0.000 0.000 1.170 149 Y HN 0.432 nan 8.280 nan 0.000 0.447 150 F N 0.852 120.941 119.950 0.230 0.000 2.469 150 F HA 0.578 5.107 4.527 0.003 0.000 0.332 150 F C 0.970 176.835 175.800 0.108 0.000 1.103 150 F CA -0.720 57.367 58.000 0.144 0.000 0.979 150 F CB 2.019 41.091 39.000 0.119 0.000 1.137 150 F HN 0.647 nan 8.300 nan 0.000 0.463 151 A N 0.644 123.597 122.820 0.222 0.000 2.021 151 A HA -0.038 4.284 4.320 0.003 0.000 0.216 151 A C 0.675 178.333 177.584 0.124 0.000 1.163 151 A CA 0.617 52.731 52.037 0.128 0.000 0.676 151 A CB -0.274 18.762 19.000 0.059 0.000 0.818 151 A HN 0.636 nan 8.150 nan 0.000 0.453 152 D N 0.617 121.111 120.400 0.157 0.000 2.393 152 D HA 0.305 4.947 4.640 0.003 0.000 0.232 152 D C 0.931 177.298 176.300 0.113 0.000 1.192 152 D CA -0.209 53.857 54.000 0.111 0.000 0.882 152 D CB 0.464 41.323 40.800 0.098 0.000 1.038 152 D HN 0.279 nan 8.370 nan 0.000 0.499 153 L N 2.666 123.941 121.223 0.087 0.000 2.362 153 L HA -0.109 4.233 4.340 0.003 0.000 0.219 153 L C 2.310 179.260 176.870 0.134 0.000 1.134 153 L CA 1.093 55.987 54.840 0.090 0.000 0.807 153 L CB -0.670 41.407 42.059 0.031 0.000 0.927 153 L HN 0.443 nan 8.230 nan 0.000 0.447 154 T N -2.763 111.851 114.554 0.100 0.000 3.113 154 T HA -0.035 4.317 4.350 0.003 0.000 0.263 154 T C 1.572 176.326 174.700 0.090 0.000 1.143 154 T CA 0.483 62.640 62.100 0.094 0.000 1.090 154 T CB -0.298 68.604 68.868 0.057 0.000 0.922 154 T HN 0.314 nan 8.240 nan 0.000 0.521 155 L N -0.656 120.620 121.223 0.088 0.000 2.610 155 L HA 0.218 4.560 4.340 0.003 0.000 0.232 155 L C 2.352 179.287 176.870 0.108 0.000 1.149 155 L CA 0.079 54.941 54.840 0.037 0.000 0.872 155 L CB -0.599 41.418 42.059 -0.069 0.000 0.992 155 L HN 0.457 nan 8.230 nan 0.000 0.447 156 W N 2.861 124.138 121.300 -0.037 0.000 2.338 156 W HA -0.156 4.505 4.660 0.001 0.000 0.304 156 W C -0.835 175.681 176.519 -0.005 0.000 1.212 156 W CA 1.158 58.493 57.345 -0.018 0.000 1.264 156 W CB -0.935 28.530 29.460 0.008 0.000 1.142 156 W HN 0.129 nan 8.180 nan 0.000 0.512 157 P HA -0.173 nan 4.420 nan 0.000 0.217 157 P C 1.525 178.716 177.300 -0.181 0.000 1.148 157 P CA 2.769 65.751 63.100 -0.197 0.000 0.828 157 P CB -0.246 31.412 31.700 -0.070 0.000 0.783 158 T N -0.983 113.508 114.554 -0.106 0.000 2.814 158 T HA 0.029 4.381 4.350 0.003 0.000 0.254 158 T C 1.722 176.459 174.700 0.061 0.000 1.037 158 T CA 0.843 62.918 62.100 -0.042 0.000 1.143 158 T CB -0.828 67.986 68.868 -0.090 0.000 0.866 158 T HN 0.026 nan 8.240 nan 0.000 0.431 159 L N 1.687 122.891 121.223 -0.031 0.000 2.093 159 L HA -0.126 4.216 4.340 0.003 0.000 0.208 159 L C 2.975 179.781 176.870 -0.106 0.000 1.085 159 L CA 1.233 56.065 54.840 -0.014 0.000 0.755 159 L CB -0.739 41.256 42.059 -0.106 0.000 0.904 159 L HN 0.456 nan 8.230 nan 0.000 0.435 160 Q N 0.466 119.974 119.800 -0.487 0.000 2.291 160 Q HA -0.206 4.136 4.340 0.003 0.000 0.206 160 Q C 1.774 177.582 176.000 -0.320 0.000 0.976 160 Q CA 1.262 56.651 55.803 -0.690 0.000 0.875 160 Q CB -0.213 27.648 28.738 -1.462 0.000 0.927 160 Q HN 0.475 nan 8.270 nan 0.000 0.450 161 R N -0.236 120.158 120.500 -0.176 0.000 2.310 161 R HA 0.143 4.485 4.340 0.003 0.000 0.202 161 R C -0.098 176.093 176.300 -0.182 0.000 0.933 161 R CA -0.306 55.741 56.100 -0.087 0.000 1.054 161 R CB 0.074 30.400 30.300 0.044 0.000 0.985 161 R HN 0.181 nan 8.270 nan 0.000 0.489 162 F N 1.211 120.881 119.950 -0.467 0.000 2.529 162 F HA -0.036 4.492 4.527 0.003 0.000 0.365 162 F C 1.008 176.510 175.800 -0.497 0.000 1.102 162 F CA 0.159 57.608 58.000 -0.917 0.000 1.271 162 F CB 0.857 39.398 39.000 -0.766 0.000 1.120 162 F HN -0.160 nan 8.300 nan 0.000 0.579 163 D N 1.550 121.112 120.400 -1.397 0.000 2.932 163 D HA 0.139 4.781 4.640 0.003 0.000 0.294 163 D C -0.500 175.145 176.300 -1.090 0.000 1.119 163 D CA 1.151 54.603 54.000 -0.914 0.000 0.980 163 D CB 0.581 41.056 40.800 -0.542 0.000 1.361 163 D HN 0.519 nan 8.370 nan 0.000 0.466 164 S N -1.576 113.394 115.700 -1.217 0.000 2.587 164 S HA 0.677 5.149 4.470 0.003 0.000 0.269 164 S C 0.153 174.531 174.600 -0.371 0.000 1.154 164 S CA -0.001 57.791 58.200 -0.679 0.000 0.824 164 S CB 1.664 64.675 63.200 -0.315 0.000 1.118 164 S HN 0.749 nan 8.310 nan 0.000 0.462 165 G N 0.815 109.619 108.800 0.008 0.000 2.466 165 G HA2 0.217 4.179 3.960 0.003 0.000 0.316 165 G HA3 0.217 4.179 3.960 0.003 0.000 0.316 165 G C -0.265 174.807 174.900 0.288 0.000 1.270 165 G CA -0.265 44.914 45.100 0.131 0.000 0.982 165 G HN 1.952 nan 8.290 nan 0.000 0.506 166 S N -0.320 115.497 115.700 0.195 0.000 2.465 166 S HA 0.322 4.794 4.470 0.003 0.000 0.280 166 S C 1.585 176.286 174.600 0.168 0.000 1.232 166 S CA 0.380 58.662 58.200 0.136 0.000 1.066 166 S CB 0.764 64.011 63.200 0.079 0.000 0.929 166 S HN 1.661 nan 8.310 nan 0.000 0.494 167 L N 6.480 127.653 121.223 -0.083 0.000 2.093 167 L HA -0.019 4.323 4.340 0.003 0.000 0.208 167 L C 1.992 178.890 176.870 0.045 0.000 1.085 167 L CA 1.974 56.547 54.840 -0.444 0.000 0.755 167 L CB -0.804 40.765 42.059 -0.818 0.000 0.904 167 L HN 0.918 nan 8.230 nan 0.000 0.435 168 H N -1.309 117.737 119.070 -0.041 0.000 2.395 168 H HA -0.104 4.454 4.556 0.004 0.000 0.299 168 H C 1.481 176.833 175.328 0.041 0.000 1.070 168 H CA 0.796 56.857 56.048 0.022 0.000 1.356 168 H CB 0.259 30.048 29.762 0.044 0.000 1.401 168 H HN 0.401 nan 8.280 nan 0.000 0.524 169 D N 0.677 121.187 120.400 0.184 0.000 2.117 169 D HA -0.149 4.493 4.640 0.003 0.000 0.198 169 D C 1.911 178.296 176.300 0.143 0.000 0.982 169 D CA 0.667 54.745 54.000 0.131 0.000 0.828 169 D CB -0.499 40.371 40.800 0.116 0.000 0.967 169 D HN 0.233 nan 8.370 nan 0.000 0.464 170 F N 1.397 121.387 119.950 0.066 0.000 2.075 170 F HA -0.179 4.349 4.527 0.003 0.000 0.297 170 F C 2.108 177.914 175.800 0.010 0.000 1.113 170 F CA 0.883 58.929 58.000 0.077 0.000 1.218 170 F CB -0.447 38.671 39.000 0.196 0.000 0.984 170 F HN -0.087 nan 8.300 nan 0.000 0.472 171 L N 0.969 122.197 121.223 0.010 0.000 2.042 171 L HA -0.185 4.157 4.340 0.003 0.000 0.210 171 L C 2.595 179.363 176.870 -0.171 0.000 1.076 171 L CA 1.973 56.724 54.840 -0.148 0.000 0.749 171 L CB -0.960 41.055 42.059 -0.073 0.000 0.893 171 L HN 0.217 nan 8.230 nan 0.000 0.432 172 R N -0.552 119.895 120.500 -0.089 0.000 2.075 172 R HA -0.152 4.190 4.340 0.003 0.000 0.232 172 R C 2.163 178.402 176.300 -0.102 0.000 1.126 172 R CA 1.709 57.764 56.100 -0.073 0.000 0.963 172 R CB -0.177 30.109 30.300 -0.022 0.000 0.858 172 R HN 0.531 nan 8.270 nan 0.000 0.435 173 E N -0.231 119.897 120.200 -0.120 0.000 2.110 173 E HA -0.190 4.162 4.350 0.003 0.000 0.193 173 E C 2.107 178.590 176.600 -0.196 0.000 0.988 173 E CA 0.913 57.236 56.400 -0.129 0.000 0.804 173 E CB 0.123 29.760 29.700 -0.105 0.000 0.745 173 E HN 0.350 nan 8.360 nan 0.000 0.458 174 Q N -0.658 118.942 119.800 -0.333 0.000 2.269 174 Q HA -0.038 4.303 4.340 0.003 0.000 0.201 174 Q C 1.921 177.791 176.000 -0.215 0.000 0.946 174 Q CA 1.639 57.236 55.803 -0.343 0.000 0.877 174 Q CB 0.574 28.951 28.738 -0.602 0.000 0.963 174 Q HN 0.411 nan 8.270 nan 0.000 0.472 175 T N -6.207 108.241 114.554 -0.178 0.000 3.009 175 T HA 0.375 4.727 4.350 0.003 0.000 0.267 175 T C 1.272 175.922 174.700 -0.084 0.000 0.942 175 T CA 0.691 62.719 62.100 -0.121 0.000 0.883 175 T CB 0.952 69.751 68.868 -0.115 0.000 1.192 175 T HN 0.281 nan 8.240 nan 0.000 0.524 176 G N 1.895 110.645 108.800 -0.083 0.000 2.199 176 G HA2 -0.213 3.749 3.960 0.003 0.000 0.254 176 G HA3 -0.213 3.749 3.960 0.003 0.000 0.254 176 G C 0.034 174.908 174.900 -0.043 0.000 0.982 176 G CA 0.053 45.121 45.100 -0.054 0.000 0.632 176 G HN 0.676 nan 8.290 nan 0.000 0.529 177 I N 1.866 122.404 120.570 -0.052 0.000 2.517 177 I HA 0.456 4.628 4.170 0.003 0.000 0.285 177 I C 0.782 176.873 176.117 -0.042 0.000 1.106 177 I CA 0.480 61.756 61.300 -0.040 0.000 1.402 177 I CB 1.236 39.210 38.000 -0.042 0.000 1.399 177 I HN 0.335 nan 8.210 nan 0.000 0.535 178 A N 8.209 131.014 122.820 -0.024 0.000 2.310 178 A HA 0.667 4.989 4.320 0.003 0.000 0.304 178 A C -0.515 177.060 177.584 -0.015 0.000 1.231 178 A CA -0.580 51.446 52.037 -0.018 0.000 0.799 178 A CB 0.516 19.518 19.000 0.005 0.000 1.162 178 A HN 0.655 nan 8.150 nan 0.000 0.486 179 L N 2.311 123.499 121.223 -0.059 0.000 2.397 179 L HA 0.549 4.890 4.340 0.003 0.000 0.271 179 L C 0.716 177.608 176.870 0.037 0.000 1.148 179 L CA -0.413 54.404 54.840 -0.040 0.000 0.825 179 L CB 0.796 42.748 42.059 -0.179 0.000 1.117 179 L HN 0.886 nan 8.230 nan 0.000 0.456 180 R N 1.477 122.021 120.500 0.073 0.000 2.514 180 R HA 0.590 4.932 4.340 0.003 0.000 0.301 180 R C -0.669 175.711 176.300 0.134 0.000 0.962 180 R CA -0.965 55.192 56.100 0.094 0.000 0.882 180 R CB 1.122 31.470 30.300 0.080 0.000 1.143 180 R HN 0.402 nan 8.270 nan 0.000 0.452 181 R N 1.520 122.090 120.500 0.117 0.000 2.389 181 R HA 0.128 4.470 4.340 0.003 0.000 0.295 181 R C 0.247 176.626 176.300 0.132 0.000 1.075 181 R CA 0.713 56.889 56.100 0.126 0.000 1.005 181 R CB 0.817 31.171 30.300 0.089 0.000 0.987 181 R HN 1.034 nan 8.270 nan 0.000 0.452 182 S N 2.604 118.418 115.700 0.190 0.000 2.506 182 S HA 0.154 4.625 4.470 0.003 0.000 0.230 182 S C 0.073 174.722 174.600 0.082 0.000 1.066 182 S CA -0.112 58.157 58.200 0.116 0.000 0.940 182 S CB 0.258 63.522 63.200 0.106 0.000 0.818 182 S HN 0.664 nan 8.310 nan 0.000 0.518 183 Q N 0.148 120.008 119.800 0.100 0.000 2.379 183 Q HA 0.593 4.935 4.340 0.003 0.000 0.278 183 Q C -1.727 174.308 176.000 0.058 0.000 1.068 183 Q CA -0.500 55.343 55.803 0.066 0.000 0.816 183 Q CB 2.537 31.317 28.738 0.069 0.000 1.387 183 Q HN 0.225 nan 8.270 nan 0.000 0.413 184 T N 1.510 116.083 114.554 0.033 0.000 2.886 184 T HA 0.551 4.903 4.350 0.003 0.000 0.292 184 T C -0.843 173.859 174.700 0.005 0.000 1.012 184 T CA -0.738 61.366 62.100 0.008 0.000 0.982 184 T CB 1.323 70.177 68.868 -0.023 0.000 1.018 184 T HN 0.315 nan 8.240 nan 0.000 0.451 185 R N 2.083 122.584 120.500 0.001 0.000 2.561 185 R HA 0.642 4.983 4.340 0.003 0.000 0.297 185 R C -1.019 175.263 176.300 -0.031 0.000 0.969 185 R CA -0.718 55.383 56.100 0.002 0.000 0.879 185 R CB 1.904 32.223 30.300 0.032 0.000 1.178 185 R HN 0.536 nan 8.270 nan 0.000 0.445 186 I N 2.225 122.772 120.570 -0.038 0.000 2.389 186 I HA 0.290 4.462 4.170 0.003 0.000 0.288 186 I C 0.090 176.197 176.117 -0.016 0.000 0.999 186 I CA -0.335 60.930 61.300 -0.058 0.000 1.129 186 I CB 1.925 39.874 38.000 -0.085 0.000 1.288 186 I HN 0.674 nan 8.210 nan 0.000 0.444 187 S N 4.581 120.278 115.700 -0.004 0.000 2.740 187 S HA 0.966 5.438 4.470 0.003 0.000 0.300 187 S C -0.759 173.858 174.600 0.027 0.000 1.147 187 S CA -0.848 57.361 58.200 0.014 0.000 0.871 187 S CB 2.370 65.579 63.200 0.015 0.000 1.173 187 S HN 0.724 nan 8.310 nan 0.000 0.510 188 A N 0.575 123.413 122.820 0.029 0.000 2.449 188 A HA 0.939 5.261 4.320 0.003 0.000 0.302 188 A C -0.431 177.169 177.584 0.027 0.000 1.048 188 A CA -1.042 51.017 52.037 0.036 0.000 0.708 188 A CB 1.336 20.362 19.000 0.042 0.000 1.274 188 A HN 1.211 nan 8.150 nan 0.000 0.410 189 R N 0.645 121.161 120.500 0.027 0.000 2.766 189 R HA 0.714 5.056 4.340 0.003 0.000 0.270 189 R C -1.244 175.067 176.300 0.018 0.000 1.035 189 R CA -1.038 55.073 56.100 0.019 0.000 0.911 189 R CB 1.152 31.460 30.300 0.013 0.000 1.243 189 R HN 0.545 nan 8.270 nan 0.000 0.460 190 R N 0.440 120.948 120.500 0.013 0.000 2.294 190 R HA 0.487 4.829 4.340 0.003 0.000 0.319 190 R C -0.492 175.814 176.300 0.011 0.000 0.984 190 R CA -0.470 55.637 56.100 0.012 0.000 0.861 190 R CB 1.931 32.237 30.300 0.010 0.000 1.104 190 R HN 0.712 nan 8.270 nan 0.000 0.451 191 A N 3.485 126.312 122.820 0.012 0.000 2.477 191 A HA 0.148 4.469 4.320 0.003 0.000 0.246 191 A C -0.258 177.331 177.584 0.008 0.000 1.078 191 A CA 0.189 52.232 52.037 0.011 0.000 0.770 191 A CB 0.483 19.491 19.000 0.013 0.000 1.011 191 A HN 0.712 nan 8.150 nan 0.000 0.494 192 Q N 0.348 120.152 119.800 0.007 0.000 2.456 192 Q HA 0.587 4.929 4.340 0.003 0.000 0.284 192 Q C 0.431 176.435 176.000 0.006 0.000 1.061 192 Q CA -0.269 55.537 55.803 0.006 0.000 0.799 192 Q CB 2.131 30.871 28.738 0.003 0.000 1.445 192 Q HN 1.864 nan 8.270 nan 0.000 0.411 193 A N 1.705 124.529 122.820 0.007 0.000 5.236 193 A HA -0.345 3.976 4.320 0.003 0.000 0.326 193 A C 1.318 178.909 177.584 0.011 0.000 1.825 193 A CA 2.042 54.084 52.037 0.008 0.000 0.710 193 A CB -1.644 17.360 19.000 0.006 0.000 1.383 193 A HN 0.880 nan 8.150 nan 0.000 0.386 194 K N 1.476 121.885 120.400 0.014 0.000 2.288 194 K HA -0.040 4.281 4.320 0.003 0.000 0.201 194 K C 1.431 178.044 176.600 0.021 0.000 1.048 194 K CA 2.121 58.420 56.287 0.020 0.000 0.956 194 K CB -0.670 31.846 32.500 0.026 0.000 0.746 194 K HN 0.806 nan 8.250 nan 0.000 0.461 195 E N 0.594 120.804 120.200 0.017 0.000 2.077 195 E HA -0.123 4.229 4.350 0.003 0.000 0.193 195 E C 2.053 178.662 176.600 0.015 0.000 0.989 195 E CA 1.660 58.070 56.400 0.017 0.000 0.800 195 E CB -0.266 29.442 29.700 0.014 0.000 0.746 195 E HN 0.340 nan 8.360 nan 0.000 0.452 196 C N 0.766 120.073 119.300 0.013 0.000 2.450 196 C HA -0.083 4.379 4.460 0.003 0.000 0.279 196 C C 2.547 177.544 174.990 0.011 0.000 1.335 196 C CA 0.499 59.524 59.018 0.011 0.000 1.749 196 C CB -0.693 27.053 27.740 0.010 0.000 1.963 196 C HN 0.439 nan 8.230 nan 0.000 0.501 197 Q N 0.453 120.261 119.800 0.013 0.000 2.020 197 Q HA -0.077 4.265 4.340 0.003 0.000 0.198 197 Q C 2.468 178.477 176.000 0.014 0.000 0.974 197 Q CA 1.220 57.031 55.803 0.014 0.000 0.829 197 Q CB -0.153 28.594 28.738 0.016 0.000 0.894 197 Q HN 0.633 nan 8.270 nan 0.000 0.433 198 R N 0.284 120.795 120.500 0.018 0.000 2.092 198 R HA -0.038 4.304 4.340 0.003 0.000 0.231 198 R C 1.858 178.165 176.300 0.012 0.000 1.119 198 R CA 0.943 57.053 56.100 0.018 0.000 0.970 198 R CB -0.182 30.133 30.300 0.026 0.000 0.864 198 R HN 0.227 nan 8.270 nan 0.000 0.440 199 L N 0.932 122.162 121.223 0.011 0.000 2.592 199 L HA 0.081 4.423 4.340 0.003 0.000 0.227 199 L C -0.287 176.586 176.870 0.005 0.000 1.127 199 L CA 0.106 54.950 54.840 0.006 0.000 0.884 199 L CB -0.098 41.966 42.059 0.008 0.000 1.065 199 L HN 0.212 nan 8.230 nan 0.000 0.457 200 E N 1.291 121.495 120.200 0.006 0.000 2.271 200 E HA -0.220 4.132 4.350 0.003 0.000 0.223 200 E C -0.401 176.202 176.600 0.006 0.000 1.223 200 E CA 0.437 56.840 56.400 0.005 0.000 0.704 200 E CB -1.546 28.156 29.700 0.003 0.000 1.194 200 E HN 0.591 nan 8.360 nan 0.000 0.375 201 I N -4.236 116.338 120.570 0.007 0.000 3.042 201 I HA 0.716 4.887 4.170 0.003 0.000 0.310 201 I C -2.509 173.613 176.117 0.008 0.000 1.117 201 I CA -3.156 58.149 61.300 0.008 0.000 1.003 201 I CB 1.921 39.926 38.000 0.009 0.000 1.228 201 I HN -0.291 nan 8.210 nan 0.000 0.443 202 P HA 0.108 nan 4.420 nan 0.000 0.272 202 P C -0.764 176.540 177.300 0.007 0.000 1.230 202 P CA -0.258 62.846 63.100 0.007 0.000 0.788 202 P CB 0.351 32.055 31.700 0.006 0.000 0.949 203 N N 2.520 121.224 118.700 0.006 0.000 2.292 203 N HA -0.079 4.662 4.740 0.003 0.000 0.258 203 N C 0.769 176.283 175.510 0.007 0.000 1.261 203 N CA 0.683 53.737 53.050 0.006 0.000 0.845 203 N CB -0.274 38.217 38.487 0.005 0.000 1.064 203 N HN 0.364 nan 8.380 nan 0.000 0.471 204 M N -0.643 118.961 119.600 0.007 0.000 2.970 204 M HA -0.228 4.254 4.480 0.003 0.000 0.202 204 M C -0.303 176.003 176.300 0.010 0.000 0.601 204 M CA 0.492 55.797 55.300 0.008 0.000 0.767 204 M CB -2.889 29.715 32.600 0.007 0.000 2.747 204 M HN 0.416 nan 8.290 nan 0.000 0.312 205 S N 2.604 118.310 115.700 0.010 0.000 2.549 205 S HA 0.330 4.802 4.470 0.003 0.000 0.286 205 S C -1.634 172.975 174.600 0.015 0.000 1.314 205 S CA -0.608 57.599 58.200 0.012 0.000 1.062 205 S CB 0.648 63.855 63.200 0.012 0.000 0.865 205 S HN 0.224 nan 8.310 nan 0.000 0.498 206 P HA 0.230 nan 4.420 nan 0.000 0.271 206 P C -1.037 176.280 177.300 0.028 0.000 1.216 206 P CA -0.061 63.052 63.100 0.023 0.000 0.771 206 P CB 0.387 32.101 31.700 0.023 0.000 0.864 207 L N 2.687 123.930 121.223 0.034 0.000 2.388 207 L HA 0.492 4.834 4.340 0.003 0.000 0.264 207 L C 0.171 177.080 176.870 0.065 0.000 0.998 207 L CA -1.152 53.716 54.840 0.046 0.000 0.817 207 L CB 1.981 44.063 42.059 0.038 0.000 1.338 207 L HN 0.199 nan 8.230 nan 0.000 0.414 208 L N 1.933 123.216 121.223 0.101 0.000 2.289 208 L HA 0.430 4.772 4.340 0.003 0.000 0.285 208 L C -0.449 176.492 176.870 0.118 0.000 1.049 208 L CA -0.292 54.634 54.840 0.143 0.000 0.804 208 L CB 1.620 43.855 42.059 0.293 0.000 1.195 208 L HN 0.621 nan 8.230 nan 0.000 0.428 209 C N 4.936 124.274 119.300 0.062 0.000 2.319 209 C HA 0.738 5.199 4.460 0.003 0.000 0.323 209 C C -0.314 174.661 174.990 -0.025 0.000 1.277 209 C CA -0.445 58.589 59.018 0.027 0.000 1.517 209 C CB 0.571 28.323 27.740 0.021 0.000 2.206 209 C HN 0.553 nan 8.230 nan 0.000 0.486 210 V N 7.812 127.686 119.914 -0.066 0.000 2.444 210 V HA 0.612 4.734 4.120 0.003 0.000 0.294 210 V C -0.151 175.877 176.094 -0.111 0.000 1.022 210 V CA -0.435 61.772 62.300 -0.154 0.000 0.850 210 V CB 1.509 33.127 31.823 -0.341 0.000 0.992 210 V HN 0.854 nan 8.190 nan 0.000 0.426 211 R N 2.650 123.110 120.500 -0.068 0.000 2.534 211 R HA 0.757 5.099 4.340 0.003 0.000 0.301 211 R C -0.560 175.751 176.300 0.018 0.000 0.961 211 R CA -0.535 55.544 56.100 -0.034 0.000 0.871 211 R CB 2.399 32.756 30.300 0.095 0.000 1.170 211 R HN 0.848 nan 8.270 nan 0.000 0.446 212 T N -0.002 114.562 114.554 0.015 0.000 2.909 212 T HA 0.540 4.892 4.350 0.003 0.000 0.299 212 T C -0.476 174.314 174.700 0.149 0.000 1.073 212 T CA -0.838 61.300 62.100 0.064 0.000 0.999 212 T CB 1.356 70.234 68.868 0.018 0.000 1.098 212 T HN 0.275 nan 8.240 nan 0.000 0.477 213 L N 2.918 124.221 121.223 0.134 0.000 2.322 213 L HA 0.599 4.941 4.340 0.003 0.000 0.281 213 L C -0.380 176.533 176.870 0.072 0.000 1.014 213 L CA -0.951 53.945 54.840 0.093 0.000 0.815 213 L CB 1.488 43.601 42.059 0.090 0.000 1.247 213 L HN 0.700 nan 8.230 nan 0.000 0.421 214 N N 1.308 119.980 118.700 -0.047 0.000 2.229 214 N HA 0.535 5.276 4.740 0.003 0.000 0.298 214 N C -1.338 174.050 175.510 -0.204 0.000 1.114 214 N CA -0.807 52.245 53.050 0.003 0.000 0.776 214 N CB 2.261 40.774 38.487 0.044 0.000 1.501 214 N HN 0.528 nan 8.380 nan 0.000 0.474 215 H N -0.247 118.839 119.070 0.027 0.000 2.768 215 H HA 0.397 4.955 4.556 0.003 0.000 0.371 215 H C -0.320 175.018 175.328 0.017 0.000 1.151 215 H CA -0.599 55.462 56.048 0.023 0.000 1.165 215 H CB 1.792 31.565 29.762 0.018 0.000 1.722 215 H HN 0.156 nan 8.280 nan 0.000 0.543 216 R N 1.611 122.184 120.500 0.121 0.000 2.347 216 R HA 0.092 4.434 4.340 0.003 0.000 0.304 216 R C -0.620 175.734 176.300 0.090 0.000 1.072 216 R CA -0.576 55.570 56.100 0.077 0.000 0.980 216 R CB 0.012 30.345 30.300 0.054 0.000 0.986 216 R HN 0.812 nan 8.270 nan 0.000 0.448 217 D N 2.259 122.696 120.400 0.061 0.000 8.267 217 D HA -0.212 4.430 4.640 0.003 0.000 0.138 217 D C 0.989 177.310 176.300 0.035 0.000 1.262 217 D CA 1.220 55.245 54.000 0.040 0.000 0.885 217 D CB -0.394 40.420 40.800 0.025 0.000 1.723 217 D HN 0.829 nan 8.370 nan 0.000 0.984 218 G N 2.131 110.946 108.800 0.025 0.000 2.604 218 G HA2 -0.250 3.712 3.960 0.003 0.000 0.205 218 G HA3 -0.250 3.712 3.960 0.003 0.000 0.205 218 G C -0.039 174.857 174.900 -0.006 0.000 1.186 218 G CA -0.137 44.964 45.100 0.003 0.000 0.753 218 G HN 0.709 nan 8.290 nan 0.000 0.526 219 E N 1.548 121.777 120.200 0.049 0.000 2.349 219 E HA 0.681 5.033 4.350 0.003 0.000 0.262 219 E C 1.102 177.761 176.600 0.098 0.000 1.088 219 E CA 0.060 56.499 56.400 0.065 0.000 0.899 219 E CB 1.420 31.169 29.700 0.082 0.000 1.044 219 E HN 0.114 nan 8.360 nan 0.000 0.420 220 S N 0.881 116.619 115.700 0.063 0.000 2.351 220 S HA -0.127 4.344 4.470 0.003 0.000 0.220 220 S C 0.564 175.267 174.600 0.171 0.000 1.035 220 S CA 0.907 59.150 58.200 0.070 0.000 1.031 220 S CB -0.141 63.080 63.200 0.035 0.000 0.928 220 S HN 0.493 nan 8.310 nan 0.000 0.433 221 S N 3.776 119.549 115.700 0.122 0.000 2.737 221 S HA 0.099 4.571 4.470 0.003 0.000 0.315 221 S C -2.262 172.382 174.600 0.073 0.000 1.236 221 S CA -0.706 57.544 58.200 0.084 0.000 1.093 221 S CB 0.085 63.315 63.200 0.049 0.000 0.832 221 S HN 0.243 nan 8.310 nan 0.000 0.507 222 P HA 0.193 nan 4.420 nan 0.000 0.272 222 P C 0.305 177.460 177.300 -0.242 0.000 1.240 222 P CA -0.310 62.446 63.100 -0.573 0.000 0.791 222 P CB 0.588 31.981 31.700 -0.512 0.000 0.978 223 A N 0.612 123.291 122.820 -0.235 0.000 1.956 223 A HA 0.056 4.378 4.320 0.003 0.000 0.212 223 A C 0.722 178.289 177.584 -0.029 0.000 1.188 223 A CA 1.030 53.045 52.037 -0.036 0.000 0.675 223 A CB -0.234 18.782 19.000 0.028 0.000 0.845 223 A HN 0.625 nan 8.150 nan 0.000 0.455 224 E N -1.408 118.707 120.200 -0.142 0.000 2.335 224 E HA 0.414 4.765 4.350 0.003 0.000 0.280 224 E C -2.279 174.268 176.600 -0.088 0.000 0.918 224 E CA -0.686 55.555 56.400 -0.266 0.000 0.765 224 E CB 1.555 30.987 29.700 -0.446 0.000 1.218 224 E HN 0.148 nan 8.360 nan 0.000 0.425 225 Y N 2.835 123.017 120.300 -0.196 0.000 2.364 225 Y HA 0.540 5.091 4.550 0.003 0.000 0.340 225 Y C -1.134 174.742 175.900 -0.039 0.000 0.975 225 Y CA -0.858 57.184 58.100 -0.097 0.000 1.089 225 Y CB 1.493 39.897 38.460 -0.092 0.000 1.192 225 Y HN 0.474 nan 8.280 nan 0.000 0.454 226 S N 4.647 120.123 115.700 -0.372 0.000 2.548 226 S HA 0.876 5.347 4.470 0.003 0.000 0.286 226 S C -1.921 172.337 174.600 -0.571 0.000 1.098 226 S CA -0.766 57.146 58.200 -0.480 0.000 0.930 226 S CB 1.722 64.716 63.200 -0.343 0.000 1.070 226 S HN 0.494 nan 8.310 nan 0.000 0.480 227 V N 1.971 121.603 119.914 -0.471 0.000 2.447 227 V HA 0.624 4.746 4.120 0.003 0.000 0.292 227 V C -0.084 175.891 176.094 -0.199 0.000 1.021 227 V CA -0.583 61.539 62.300 -0.296 0.000 0.850 227 V CB 1.322 33.038 31.823 -0.179 0.000 1.005 227 V HN 0.983 nan 8.190 nan 0.000 0.426 228 S N 5.667 121.285 115.700 -0.137 0.000 2.489 228 S HA 0.832 5.304 4.470 0.003 0.000 0.291 228 S C -0.808 173.790 174.600 -0.003 0.000 1.151 228 S CA -0.451 57.709 58.200 -0.068 0.000 1.082 228 S CB 0.666 63.856 63.200 -0.016 0.000 1.019 228 S HN 0.582 nan 8.310 nan 0.000 0.492 229 L N 3.897 125.130 121.223 0.016 0.000 2.381 229 L HA 0.556 4.897 4.340 0.003 0.000 0.274 229 L C -0.461 176.439 176.870 0.050 0.000 0.988 229 L CA -0.544 54.319 54.840 0.038 0.000 0.824 229 L CB 2.413 44.486 42.059 0.022 0.000 1.263 229 L HN 0.574 nan 8.230 nan 0.000 0.410 230 T N 1.561 116.160 114.554 0.074 0.000 2.893 230 T HA 0.414 4.766 4.350 0.003 0.000 0.293 230 T C -0.334 174.391 174.700 0.041 0.000 1.027 230 T CA -0.760 61.374 62.100 0.056 0.000 0.988 230 T CB 2.037 70.968 68.868 0.105 0.000 1.043 230 T HN 0.414 nan 8.240 nan 0.000 0.461 231 R N 1.526 122.035 120.500 0.015 0.000 2.351 231 R HA 0.358 4.700 4.340 0.003 0.000 0.318 231 R C 1.165 177.476 176.300 0.018 0.000 1.055 231 R CA -0.220 55.891 56.100 0.018 0.000 0.968 231 R CB 0.504 30.812 30.300 0.015 0.000 0.974 231 R HN 0.776 nan 8.270 nan 0.000 0.439 232 A N 3.169 126.006 122.820 0.028 0.000 2.119 232 A HA -0.138 4.184 4.320 0.003 0.000 0.217 232 A C 1.337 178.930 177.584 0.015 0.000 1.153 232 A CA 1.176 53.229 52.037 0.028 0.000 0.692 232 A CB -0.102 18.924 19.000 0.043 0.000 0.799 232 A HN 0.822 nan 8.150 nan 0.000 0.458 233 D N -0.735 119.674 120.400 0.015 0.000 2.371 233 D HA -0.091 4.550 4.640 0.003 0.000 0.221 233 D C 1.447 177.753 176.300 0.009 0.000 0.986 233 D CA 0.759 54.764 54.000 0.009 0.000 0.899 233 D CB -0.241 40.564 40.800 0.009 0.000 0.902 233 D HN 0.498 nan 8.370 nan 0.000 0.530 234 M N -0.534 119.083 119.600 0.028 0.000 2.740 234 M HA 0.299 4.781 4.480 0.003 0.000 0.253 234 M C 0.526 176.882 176.300 0.093 0.000 1.341 234 M CA 0.175 55.526 55.300 0.085 0.000 1.176 234 M CB 1.260 33.944 32.600 0.139 0.000 1.310 234 M HN -0.148 nan 8.290 nan 0.000 0.531 235 I N 0.935 121.506 120.570 0.003 0.000 2.498 235 I HA 0.252 4.424 4.170 0.003 0.000 0.290 235 I C -0.504 175.501 176.117 -0.186 0.000 1.032 235 I CA -0.512 60.730 61.300 -0.097 0.000 1.073 235 I CB 2.719 40.588 38.000 -0.219 0.000 1.251 235 I HN 0.095 nan 8.210 nan 0.000 0.426 236 E N 5.525 125.609 120.200 -0.193 0.000 2.227 236 E HA 0.526 4.878 4.350 0.003 0.000 0.268 236 E C -1.637 174.819 176.600 -0.240 0.000 0.907 236 E CA -0.565 55.749 56.400 -0.144 0.000 0.786 236 E CB 1.590 31.269 29.700 -0.035 0.000 1.191 236 E HN 0.303 nan 8.360 nan 0.000 0.411 237 F N 1.390 121.361 119.950 0.035 0.000 2.397 237 F HA 0.354 4.883 4.527 0.003 0.000 0.331 237 F C 0.648 176.465 175.800 0.028 0.000 1.090 237 F CA -0.197 57.822 58.000 0.032 0.000 1.065 237 F CB 1.984 40.999 39.000 0.026 0.000 1.184 237 F HN 0.415 nan 8.300 nan 0.000 0.499 238 T N 0.993 115.679 114.554 0.219 0.000 2.924 238 T HA 0.758 5.110 4.350 0.003 0.000 0.291 238 T C -0.779 173.969 174.700 0.080 0.000 1.045 238 T CA -0.888 61.284 62.100 0.120 0.000 1.015 238 T CB 2.041 70.951 68.868 0.070 0.000 1.103 238 T HN 0.723 nan 8.240 nan 0.000 0.496 239 M N 1.389 120.992 119.600 0.004 0.000 2.371 239 M HA 0.494 4.976 4.480 0.003 0.000 0.287 239 M C -1.834 174.289 176.300 -0.295 0.000 1.149 239 M CA -0.473 54.745 55.300 -0.136 0.000 0.929 239 M CB 2.166 34.674 32.600 -0.154 0.000 1.683 239 M HN 0.614 nan 8.290 nan 0.000 0.470 240 E N 3.670 123.695 120.200 -0.292 0.000 2.191 240 E HA 0.445 4.797 4.350 0.003 0.000 0.278 240 E C -1.012 175.361 176.600 -0.378 0.000 0.972 240 E CA -0.410 55.848 56.400 -0.236 0.000 0.804 240 E CB 1.448 31.101 29.700 -0.078 0.000 1.110 240 E HN 0.686 nan 8.360 nan 0.000 0.394 241 H N 0.000 119.086 119.070 0.027 0.000 2.539 241 H HA 0.000 4.558 4.556 0.003 0.000 0.296 241 H CA 0.000 56.062 56.048 0.023 0.000 1.023 241 H CB 0.000 29.774 29.762 0.021 0.000 1.292 241 H HN 0.000 nan 8.280 nan 0.000 0.496