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 2f7a_1_B DATA FIRST_RESID 90 DATA SEQUENCE KTIRIGFVGS LLFGLLPRII HLYRQAHPNL RIELYEMGTK AQTEALKEGR DATA SEQUENCE IDAGFGRLKI SDPAIKRTLL RNERLMVAVH ASHPLNQMKD KGVHLNDLID DATA SEQUENCE EKILLYPSSP KPNFSTHVMN IFSDHGLEPT KINEVREVQL ALGLVAAGEG DATA SEQUENCE ISLVPASTQS IQLFNLSYVP LLDPDAITPI YIAVRNMEES TYIYSLYETI DATA SEQUENCE RQIYAYEGFT EPP 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 90 K HA 0.000 nan 4.320 nan 0.000 0.191 90 K C 0.000 176.479 176.600 -0.201 0.000 0.988 90 K CA 0.000 56.192 56.287 -0.158 0.000 0.838 90 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 91 T N 1.725 116.137 114.554 -0.237 0.000 2.949 91 T HA 0.494 4.844 4.350 0.000 0.000 0.300 91 T C -1.480 173.111 174.700 -0.182 0.000 0.988 91 T CA -0.508 61.497 62.100 -0.158 0.000 0.993 91 T CB 1.505 70.333 68.868 -0.066 0.000 0.984 91 T HN 0.324 nan 8.240 nan 0.000 0.442 92 I N 3.044 123.528 120.570 -0.143 0.000 2.404 92 I HA 0.604 4.774 4.170 0.000 0.000 0.293 92 I C -0.686 175.450 176.117 0.031 0.000 0.992 92 I CA -1.009 60.244 61.300 -0.079 0.000 1.149 92 I CB 1.076 39.036 38.000 -0.066 0.000 1.315 92 I HN 0.456 nan 8.210 nan 0.000 0.446 93 R N 7.599 128.136 120.500 0.063 0.000 2.310 93 R HA 0.603 4.943 4.340 0.000 0.000 0.324 93 R C -1.216 175.179 176.300 0.157 0.000 0.955 93 R CA -0.384 55.827 56.100 0.185 0.000 0.830 93 R CB 1.471 31.861 30.300 0.150 0.000 1.154 93 R HN 0.556 nan 8.270 nan 0.000 0.458 94 I N 1.930 122.641 120.570 0.235 0.000 2.378 94 I HA 0.395 4.565 4.170 0.000 0.000 0.291 94 I C 0.642 176.965 176.117 0.344 0.000 0.992 94 I CA -0.712 60.711 61.300 0.205 0.000 1.154 94 I CB 2.153 40.280 38.000 0.212 0.000 1.315 94 I HN 0.630 nan 8.210 nan 0.000 0.448 95 G N 5.872 114.804 108.800 0.220 0.000 2.389 95 G HA2 0.693 4.653 3.960 0.000 0.000 0.317 95 G HA3 0.693 4.653 3.960 0.000 0.000 0.317 95 G C -1.091 173.998 174.900 0.315 0.000 1.137 95 G CA -0.253 44.969 45.100 0.203 0.000 0.870 95 G HN 0.578 nan 8.290 nan 0.000 0.496 96 F N 0.427 120.468 119.950 0.150 0.000 2.665 96 F HA 0.601 5.128 4.527 0.000 0.000 0.308 96 F C -0.441 175.431 175.800 0.119 0.000 1.112 96 F CA -1.736 56.370 58.000 0.177 0.000 0.972 96 F CB 1.036 40.145 39.000 0.182 0.000 1.295 96 F HN 0.596 nan 8.300 nan 0.000 0.440 97 V N 1.342 121.375 119.914 0.198 0.000 2.686 97 V HA 0.602 4.723 4.120 0.000 0.000 0.295 97 V C 1.254 177.493 176.094 0.241 0.000 1.055 97 V CA 0.416 62.781 62.300 0.109 0.000 1.050 97 V CB 0.711 32.607 31.823 0.121 0.000 0.984 97 V HN 1.279 nan 8.190 nan 0.000 0.482 98 G N 3.226 112.116 108.800 0.150 0.000 2.505 98 G HA2 -0.300 3.661 3.960 0.000 0.000 0.220 98 G HA3 -0.300 3.661 3.960 0.000 0.000 0.220 98 G C 1.597 176.652 174.900 0.259 0.000 1.145 98 G CA 1.480 46.720 45.100 0.235 0.000 0.761 98 G HN 1.312 nan 8.290 nan 0.000 0.571 99 S N 0.774 116.615 115.700 0.234 0.000 2.420 99 S HA -0.072 4.399 4.470 0.000 0.000 0.237 99 S C 2.265 176.995 174.600 0.218 0.000 1.023 99 S CA 1.308 59.672 58.200 0.273 0.000 0.991 99 S CB -0.418 62.834 63.200 0.087 0.000 0.792 99 S HN 0.346 nan 8.310 nan 0.000 0.488 100 L N 0.554 121.863 121.223 0.143 0.000 2.201 100 L HA 0.009 4.349 4.340 0.000 0.000 0.212 100 L C 2.480 179.305 176.870 -0.075 0.000 1.105 100 L CA 0.778 55.644 54.840 0.043 0.000 0.775 100 L CB -0.730 41.362 42.059 0.055 0.000 0.913 100 L HN 0.303 nan 8.230 nan 0.000 0.440 101 L N -1.042 120.089 121.223 -0.154 0.000 2.127 101 L HA -0.222 4.118 4.340 0.000 0.000 0.211 101 L C 2.154 178.796 176.870 -0.380 0.000 1.089 101 L CA 1.387 56.000 54.840 -0.378 0.000 0.757 101 L CB -0.412 41.325 42.059 -0.537 0.000 0.899 101 L HN 0.183 nan 8.230 nan 0.000 0.434 102 F N -0.806 119.121 119.950 -0.038 0.000 2.780 102 F HA 0.101 4.628 4.527 0.000 0.000 0.299 102 F C 1.718 177.488 175.800 -0.051 0.000 1.146 102 F CA 0.447 58.423 58.000 -0.041 0.000 1.428 102 F CB -0.504 38.474 39.000 -0.036 0.000 1.115 102 F HN -0.034 nan 8.300 nan 0.000 0.583 103 G N -0.617 108.223 108.800 0.066 0.000 3.414 103 G HA2 0.292 4.252 3.960 0.000 0.000 0.196 103 G HA3 0.292 4.252 3.960 0.000 0.000 0.196 103 G C 0.440 175.331 174.900 -0.015 0.000 1.486 103 G CA -0.255 44.860 45.100 0.026 0.000 0.811 103 G HN -0.034 nan 8.290 nan 0.000 0.704 104 L N 0.437 121.645 121.223 -0.025 0.000 2.509 104 L HA 0.272 4.612 4.340 0.000 0.000 0.222 104 L C 2.387 179.202 176.870 -0.092 0.000 1.123 104 L CA 0.345 55.175 54.840 -0.017 0.000 0.856 104 L CB -0.273 41.813 42.059 0.046 0.000 0.985 104 L HN 0.350 nan 8.230 nan 0.000 0.456 105 L N 0.949 122.075 121.223 -0.163 0.000 1.989 105 L HA -0.114 4.226 4.340 0.000 0.000 0.211 105 L C -0.475 176.273 176.870 -0.203 0.000 1.071 105 L CA 2.263 56.949 54.840 -0.257 0.000 0.749 105 L CB -1.559 40.300 42.059 -0.332 0.000 0.890 105 L HN 0.160 nan 8.230 nan 0.000 0.431 106 P HA -0.175 nan 4.420 nan 0.000 0.217 106 P C 1.309 178.583 177.300 -0.043 0.000 1.150 106 P CA 1.831 64.859 63.100 -0.120 0.000 0.832 106 P CB -0.203 31.421 31.700 -0.126 0.000 0.787 107 R N -0.460 120.017 120.500 -0.039 0.000 2.115 107 R HA -0.003 4.337 4.340 0.000 0.000 0.230 107 R C 2.084 178.408 176.300 0.040 0.000 1.111 107 R CA 1.201 57.303 56.100 0.004 0.000 0.976 107 R CB -1.501 28.793 30.300 -0.010 0.000 0.870 107 R HN 0.157 nan 8.270 nan 0.000 0.445 108 I N 1.293 121.857 120.570 -0.010 0.000 2.142 108 I HA -0.240 3.930 4.170 0.000 0.000 0.240 108 I C 2.381 178.523 176.117 0.042 0.000 1.078 108 I CA 1.452 62.741 61.300 -0.018 0.000 1.343 108 I CB -0.246 37.674 38.000 -0.133 0.000 1.046 108 I HN 0.092 nan 8.210 nan 0.000 0.405 109 I N -0.034 120.543 120.570 0.012 0.000 2.264 109 I HA -0.370 3.800 4.170 0.000 0.000 0.248 109 I C 2.702 178.912 176.117 0.156 0.000 1.111 109 I CA 1.430 62.783 61.300 0.089 0.000 1.382 109 I CB -0.655 37.352 38.000 0.011 0.000 1.060 109 I HN 0.385 nan 8.210 nan 0.000 0.418 110 H N 0.883 119.972 119.070 0.032 0.000 2.326 110 H HA -0.174 4.382 4.556 0.000 0.000 0.301 110 H C 2.214 177.561 175.328 0.032 0.000 1.081 110 H CA 1.724 57.784 56.048 0.020 0.000 1.334 110 H CB 0.002 29.754 29.762 -0.016 0.000 1.385 110 H HN 0.238 nan 8.280 nan 0.000 0.504 111 L N 0.583 121.855 121.223 0.082 0.000 2.083 111 L HA -0.185 4.156 4.340 0.000 0.000 0.209 111 L C 2.435 179.323 176.870 0.030 0.000 1.083 111 L CA 1.550 56.402 54.840 0.019 0.000 0.752 111 L CB -1.075 41.017 42.059 0.054 0.000 0.899 111 L HN 0.224 nan 8.230 nan 0.000 0.433 112 Y N 0.363 120.657 120.300 -0.010 0.000 2.165 112 Y HA -0.310 4.240 4.550 0.000 0.000 0.286 112 Y C 2.810 178.756 175.900 0.077 0.000 1.155 112 Y CA 2.160 60.300 58.100 0.067 0.000 1.164 112 Y CB -0.290 38.234 38.460 0.106 0.000 0.978 112 Y HN 0.243 nan 8.280 nan 0.000 0.513 113 R N 0.562 121.074 120.500 0.019 0.000 2.091 113 R HA -0.181 4.159 4.340 0.000 0.000 0.238 113 R C 1.912 178.113 176.300 -0.166 0.000 1.136 113 R CA 2.011 58.062 56.100 -0.081 0.000 0.959 113 R CB -0.730 29.518 30.300 -0.087 0.000 0.856 113 R HN 0.320 nan 8.270 nan 0.000 0.437 114 Q N -0.062 119.606 119.800 -0.221 0.000 2.234 114 Q HA -0.040 4.300 4.340 0.000 0.000 0.206 114 Q C 1.902 177.774 176.000 -0.215 0.000 0.980 114 Q CA 1.792 57.469 55.803 -0.210 0.000 0.869 114 Q CB -0.494 28.120 28.738 -0.205 0.000 0.912 114 Q HN 0.519 nan 8.270 nan 0.000 0.436 115 A N -0.197 122.442 122.820 -0.302 0.000 2.123 115 A HA -0.027 4.293 4.320 0.000 0.000 0.214 115 A C -0.021 177.138 177.584 -0.708 0.000 1.152 115 A CA 0.372 52.113 52.037 -0.494 0.000 0.728 115 A CB -0.102 18.540 19.000 -0.596 0.000 0.814 115 A HN 0.376 nan 8.150 nan 0.000 0.464 116 H N -0.936 118.009 119.070 -0.209 0.000 2.607 116 H HA 0.247 4.803 4.556 0.000 0.000 0.248 116 H C -2.114 173.153 175.328 -0.102 0.000 1.355 116 H CA -1.410 54.547 56.048 -0.152 0.000 1.524 116 H CB 1.202 30.838 29.762 -0.210 0.000 1.563 116 H HN 0.176 nan 8.280 nan 0.000 0.509 117 P HA -0.067 nan 4.420 nan 0.000 0.229 117 P C -0.066 177.243 177.300 0.015 0.000 1.160 117 P CA 0.836 63.931 63.100 -0.008 0.000 0.777 117 P CB 0.468 32.154 31.700 -0.024 0.000 0.814 118 N N -0.753 117.973 118.700 0.043 0.000 2.351 118 N HA 0.170 4.910 4.740 0.000 0.000 0.254 118 N C -0.394 175.140 175.510 0.041 0.000 1.241 118 N CA -0.423 52.650 53.050 0.038 0.000 0.883 118 N CB 0.301 38.812 38.487 0.039 0.000 1.202 118 N HN 0.012 nan 8.380 nan 0.000 0.512 119 L N 1.075 122.322 121.223 0.041 0.000 2.307 119 L HA 0.372 4.712 4.340 0.000 0.000 0.282 119 L C 0.116 176.971 176.870 -0.026 0.000 1.051 119 L CA -0.669 54.161 54.840 -0.016 0.000 0.804 119 L CB 0.859 42.891 42.059 -0.044 0.000 1.197 119 L HN 0.013 nan 8.230 nan 0.000 0.431 120 R N 5.596 126.064 120.500 -0.054 0.000 2.220 120 R HA 0.454 4.794 4.340 0.000 0.000 0.340 120 R C -1.087 175.201 176.300 -0.021 0.000 1.076 120 R CA -0.265 55.818 56.100 -0.029 0.000 0.920 120 R CB 0.012 30.295 30.300 -0.028 0.000 1.062 120 R HN 0.729 nan 8.270 nan 0.000 0.469 121 I N 4.180 124.757 120.570 0.010 0.000 2.331 121 I HA 0.222 4.392 4.170 0.000 0.000 0.292 121 I C -0.133 175.985 176.117 0.002 0.000 0.998 121 I CA -0.322 61.000 61.300 0.037 0.000 1.267 121 I CB 1.640 39.694 38.000 0.090 0.000 1.386 121 I HN 0.492 nan 8.210 nan 0.000 0.476 122 E N 7.263 127.467 120.200 0.007 0.000 2.199 122 E HA 0.580 4.930 4.350 0.000 0.000 0.265 122 E C -1.266 175.242 176.600 -0.154 0.000 0.882 122 E CA -0.688 55.655 56.400 -0.094 0.000 0.759 122 E CB 2.583 32.295 29.700 0.021 0.000 1.148 122 E HN 0.451 nan 8.360 nan 0.000 0.412 123 L N 3.186 124.224 121.223 -0.309 0.000 2.329 123 L HA 0.525 4.865 4.340 0.000 0.000 0.279 123 L C -1.116 175.608 176.870 -0.244 0.000 1.014 123 L CA -0.973 53.828 54.840 -0.065 0.000 0.814 123 L CB 0.734 42.807 42.059 0.023 0.000 1.257 123 L HN 0.539 nan 8.230 nan 0.000 0.424 124 Y N 1.009 121.495 120.300 0.309 0.000 2.327 124 Y HA 0.243 4.793 4.550 0.000 0.000 0.325 124 Y C 0.051 175.716 175.900 -0.391 0.000 0.999 124 Y CA -0.718 57.400 58.100 0.030 0.000 1.195 124 Y CB 1.647 40.104 38.460 -0.006 0.000 1.132 124 Y HN 0.477 nan 8.280 nan 0.000 0.455 125 E N 6.259 126.144 120.200 -0.525 0.000 2.299 125 E HA 0.364 4.714 4.350 0.000 0.000 0.272 125 E C -0.798 175.574 176.600 -0.380 0.000 1.043 125 E CA 0.181 56.014 56.400 -0.945 0.000 0.895 125 E CB 0.476 29.817 29.700 -0.598 0.000 1.011 125 E HN 0.838 nan 8.360 nan 0.000 0.432 126 M N 1.259 120.659 119.600 -0.333 0.000 2.643 126 M HA 0.494 4.974 4.480 0.000 0.000 0.276 126 M C -0.054 176.197 176.300 -0.083 0.000 1.200 126 M CA -1.077 54.140 55.300 -0.139 0.000 0.863 126 M CB 1.033 33.580 32.600 -0.090 0.000 1.711 126 M HN 0.286 nan 8.290 nan 0.000 0.492 127 G N 0.442 109.225 108.800 -0.028 0.000 2.636 127 G HA2 0.408 4.368 3.960 0.000 0.000 0.246 127 G HA3 0.408 4.368 3.960 0.000 0.000 0.246 127 G C 0.371 175.278 174.900 0.012 0.000 1.216 127 G CA -0.075 45.032 45.100 0.012 0.000 0.854 127 G HN 0.862 nan 8.290 nan 0.000 0.572 128 T N 0.303 114.878 114.554 0.035 0.000 2.788 128 T HA -0.131 4.219 4.350 0.000 0.000 0.268 128 T C 2.343 177.041 174.700 -0.003 0.000 1.044 128 T CA 1.535 63.650 62.100 0.026 0.000 1.139 128 T CB -0.114 68.779 68.868 0.042 0.000 0.867 128 T HN 0.438 nan 8.240 nan 0.000 0.454 129 K N 1.614 122.013 120.400 -0.001 0.000 2.097 129 K HA 0.139 4.459 4.320 0.000 0.000 0.205 129 K C 2.287 178.874 176.600 -0.021 0.000 1.050 129 K CA 1.169 57.448 56.287 -0.013 0.000 0.938 129 K CB -0.623 31.874 32.500 -0.005 0.000 0.718 129 K HN 0.279 nan 8.250 nan 0.000 0.442 130 A N 0.370 123.179 122.820 -0.018 0.000 1.969 130 A HA -0.177 4.143 4.320 0.000 0.000 0.218 130 A C 1.989 179.549 177.584 -0.041 0.000 1.169 130 A CA 1.451 53.471 52.037 -0.029 0.000 0.635 130 A CB -0.448 18.535 19.000 -0.028 0.000 0.810 130 A HN 0.463 nan 8.150 nan 0.000 0.445 131 Q N -0.928 118.850 119.800 -0.036 0.000 2.170 131 Q HA -0.117 4.224 4.340 0.000 0.000 0.203 131 Q C 2.085 178.053 176.000 -0.053 0.000 0.976 131 Q CA 1.811 57.588 55.803 -0.044 0.000 0.858 131 Q CB -0.331 28.389 28.738 -0.030 0.000 0.907 131 Q HN 0.653 nan 8.270 nan 0.000 0.433 132 T N 0.942 115.467 114.554 -0.048 0.000 2.701 132 T HA -0.126 4.224 4.350 0.000 0.000 0.263 132 T C 1.546 176.216 174.700 -0.051 0.000 1.040 132 T CA 1.071 63.140 62.100 -0.052 0.000 1.147 132 T CB -0.090 68.749 68.868 -0.049 0.000 0.865 132 T HN 0.231 nan 8.240 nan 0.000 0.426 133 E N 1.338 121.510 120.200 -0.046 0.000 2.077 133 E HA -0.062 4.288 4.350 0.000 0.000 0.193 133 E C 2.523 179.089 176.600 -0.056 0.000 0.989 133 E CA 1.155 57.527 56.400 -0.046 0.000 0.800 133 E CB -0.515 29.161 29.700 -0.041 0.000 0.746 133 E HN 0.502 nan 8.360 nan 0.000 0.452 134 A N 1.128 123.909 122.820 -0.065 0.000 1.933 134 A HA -0.127 4.193 4.320 0.000 0.000 0.218 134 A C 2.397 179.932 177.584 -0.082 0.000 1.175 134 A CA 1.020 53.007 52.037 -0.083 0.000 0.628 134 A CB -0.669 18.273 19.000 -0.098 0.000 0.814 134 A HN 0.164 nan 8.150 nan 0.000 0.444 135 L N -0.630 120.549 121.223 -0.074 0.000 2.046 135 L HA -0.198 4.142 4.340 0.000 0.000 0.208 135 L C 2.582 179.415 176.870 -0.063 0.000 1.077 135 L CA 1.692 56.489 54.840 -0.072 0.000 0.747 135 L CB -0.373 41.642 42.059 -0.074 0.000 0.896 135 L HN 0.331 nan 8.230 nan 0.000 0.432 136 K N 0.003 120.369 120.400 -0.057 0.000 2.097 136 K HA -0.174 4.146 4.320 0.000 0.000 0.206 136 K C 1.779 178.351 176.600 -0.047 0.000 1.049 136 K CA 1.362 57.620 56.287 -0.048 0.000 0.933 136 K CB -0.099 32.375 32.500 -0.043 0.000 0.717 136 K HN 0.407 nan 8.250 nan 0.000 0.442 137 E N -0.483 119.686 120.200 -0.053 0.000 2.481 137 E HA -0.003 4.347 4.350 0.000 0.000 0.195 137 E C 0.745 177.310 176.600 -0.058 0.000 1.047 137 E CA 0.319 56.687 56.400 -0.053 0.000 0.867 137 E CB 0.318 29.984 29.700 -0.057 0.000 0.858 137 E HN 0.491 nan 8.360 nan 0.000 0.513 138 G N 2.014 110.776 108.800 -0.063 0.000 2.143 138 G HA2 -0.358 3.602 3.960 0.000 0.000 0.248 138 G HA3 -0.358 3.602 3.960 0.000 0.000 0.248 138 G C 0.851 175.701 174.900 -0.083 0.000 0.991 138 G CA 0.533 45.594 45.100 -0.064 0.000 0.689 138 G HN 0.275 nan 8.290 nan 0.000 0.522 139 R N -0.029 120.407 120.500 -0.107 0.000 2.119 139 R HA 0.259 4.599 4.340 0.000 0.000 0.222 139 R C 1.583 177.764 176.300 -0.198 0.000 1.088 139 R CA 1.471 57.474 56.100 -0.162 0.000 0.984 139 R CB -0.110 30.081 30.300 -0.181 0.000 0.884 139 R HN 0.816 nan 8.270 nan 0.000 0.447 140 I N -3.650 116.837 120.570 -0.139 0.000 3.002 140 I HA 0.350 4.520 4.170 0.000 0.000 0.310 140 I C -0.537 175.539 176.117 -0.068 0.000 1.087 140 I CA -0.937 60.308 61.300 -0.092 0.000 1.017 140 I CB 2.195 40.156 38.000 -0.065 0.000 1.226 140 I HN -0.250 nan 8.210 nan 0.000 0.443 141 D N 2.144 122.514 120.400 -0.050 0.000 2.380 141 D HA 0.340 4.981 4.640 0.000 0.000 0.212 141 D C 0.394 176.633 176.300 -0.101 0.000 1.021 141 D CA 0.669 54.631 54.000 -0.064 0.000 0.884 141 D CB 1.105 41.878 40.800 -0.045 0.000 1.001 141 D HN 0.676 nan 8.370 nan 0.000 0.506 142 A N 0.076 122.819 122.820 -0.129 0.000 2.520 142 A HA 0.663 4.983 4.320 0.000 0.000 0.298 142 A C -0.417 176.986 177.584 -0.301 0.000 1.051 142 A CA -0.421 51.467 52.037 -0.250 0.000 0.690 142 A CB 2.044 20.847 19.000 -0.328 0.000 1.281 142 A HN 0.024 nan 8.150 nan 0.000 0.402 143 G N 0.353 108.935 108.800 -0.363 0.000 2.609 143 G HA2 0.620 4.580 3.960 0.000 0.000 0.308 143 G HA3 0.620 4.580 3.960 0.000 0.000 0.308 143 G C -1.367 173.336 174.900 -0.328 0.000 1.369 143 G CA -0.378 44.573 45.100 -0.248 0.000 0.958 143 G HN 0.376 nan 8.290 nan 0.000 0.499 144 F N 1.912 121.935 119.950 0.121 0.000 2.361 144 F HA 0.687 5.214 4.527 0.000 0.000 0.364 144 F C 0.845 176.730 175.800 0.141 0.000 1.117 144 F CA -0.515 57.564 58.000 0.132 0.000 1.071 144 F CB 2.152 41.230 39.000 0.129 0.000 1.188 144 F HN 0.648 nan 8.300 nan 0.000 0.464 145 G N 2.223 111.209 108.800 0.311 0.000 2.949 145 G HA2 0.623 4.583 3.960 0.000 0.000 0.285 145 G HA3 0.623 4.583 3.960 0.000 0.000 0.285 145 G C -0.269 174.803 174.900 0.287 0.000 1.395 145 G CA -0.876 44.368 45.100 0.239 0.000 0.901 145 G HN 0.504 nan 8.290 nan 0.000 0.519 146 R N -0.999 119.643 120.500 0.237 0.000 2.616 146 R HA 0.346 4.686 4.340 0.000 0.000 0.427 146 R C -0.534 175.878 176.300 0.186 0.000 1.030 146 R CA -0.044 56.187 56.100 0.218 0.000 1.133 146 R CB 0.404 30.781 30.300 0.129 0.000 1.444 146 R HN 0.232 nan 8.270 nan 0.000 0.578 147 L N 1.350 122.668 121.223 0.158 0.000 2.388 147 L HA 0.433 4.773 4.340 0.000 0.000 0.264 147 L C -0.582 176.096 176.870 -0.319 0.000 0.998 147 L CA -1.114 53.735 54.840 0.016 0.000 0.817 147 L CB 2.442 44.512 42.059 0.020 0.000 1.338 147 L HN 0.010 nan 8.230 nan 0.000 0.414 148 K N 2.638 122.803 120.400 -0.391 0.000 2.244 148 K HA 0.481 4.801 4.320 0.000 0.000 0.263 148 K C -0.889 175.567 176.600 -0.240 0.000 1.103 148 K CA -0.445 55.509 56.287 -0.555 0.000 0.966 148 K CB 0.507 32.733 32.500 -0.456 0.000 1.429 148 K HN 0.249 nan 8.250 nan 0.000 0.434 149 I N 2.270 122.716 120.570 -0.207 0.000 2.312 149 I HA 0.072 4.243 4.170 0.000 0.000 0.291 149 I C 0.278 176.332 176.117 -0.104 0.000 1.031 149 I CA -0.320 60.911 61.300 -0.114 0.000 1.293 149 I CB 0.992 38.942 38.000 -0.084 0.000 1.403 149 I HN 0.627 nan 8.210 nan 0.000 0.484 150 S N 5.958 121.613 115.700 -0.075 0.000 2.505 150 S HA 0.234 4.704 4.470 0.000 0.000 0.276 150 S C -0.418 174.153 174.600 -0.047 0.000 1.274 150 S CA -0.129 58.036 58.200 -0.058 0.000 1.053 150 S CB 0.106 63.281 63.200 -0.042 0.000 0.919 150 S HN 0.673 nan 8.310 nan 0.000 0.490 151 D N 4.749 125.121 120.400 -0.045 0.000 2.688 151 D HA 0.243 4.884 4.640 0.000 0.000 0.210 151 D C -2.276 174.003 176.300 -0.035 0.000 1.333 151 D CA -1.232 52.745 54.000 -0.038 0.000 0.920 151 D CB 1.885 42.660 40.800 -0.042 0.000 1.554 151 D HN 0.170 nan 8.370 nan 0.000 0.579 152 P HA -0.136 nan 4.420 nan 0.000 0.218 152 P C 1.031 178.315 177.300 -0.028 0.000 1.150 152 P CA 1.341 64.426 63.100 -0.025 0.000 0.841 152 P CB 0.276 31.964 31.700 -0.020 0.000 0.784 153 A N -1.797 121.004 122.820 -0.031 0.000 2.206 153 A HA 0.018 4.338 4.320 0.000 0.000 0.211 153 A C 0.909 178.468 177.584 -0.041 0.000 1.158 153 A CA 0.721 52.737 52.037 -0.034 0.000 0.761 153 A CB -0.501 18.479 19.000 -0.034 0.000 0.801 153 A HN 0.056 nan 8.150 nan 0.000 0.473 154 I N 0.060 120.603 120.570 -0.044 0.000 2.433 154 I HA 0.342 4.512 4.170 0.000 0.000 0.292 154 I C -0.323 175.765 176.117 -0.049 0.000 1.001 154 I CA -0.952 60.317 61.300 -0.052 0.000 1.119 154 I CB 1.605 39.571 38.000 -0.057 0.000 1.289 154 I HN -0.093 nan 8.210 nan 0.000 0.438 155 K N 6.660 127.028 120.400 -0.054 0.000 2.248 155 K HA 0.350 4.670 4.320 0.000 0.000 0.281 155 K C -0.455 176.121 176.600 -0.040 0.000 1.054 155 K CA -0.382 55.877 56.287 -0.047 0.000 0.903 155 K CB 0.867 33.331 32.500 -0.060 0.000 1.077 155 K HN 0.628 nan 8.250 nan 0.000 0.474 156 R N 2.314 122.804 120.500 -0.018 0.000 2.514 156 R HA 0.461 4.801 4.340 0.000 0.000 0.301 156 R C -1.013 175.339 176.300 0.086 0.000 0.962 156 R CA -0.340 55.771 56.100 0.018 0.000 0.882 156 R CB 1.230 31.509 30.300 -0.035 0.000 1.143 156 R HN 0.516 nan 8.270 nan 0.000 0.452 157 T N 4.483 119.136 114.554 0.165 0.000 2.881 157 T HA 0.211 4.561 4.350 0.000 0.000 0.290 157 T C -1.015 173.865 174.700 0.300 0.000 1.000 157 T CA -0.664 61.560 62.100 0.205 0.000 0.978 157 T CB 1.445 70.406 68.868 0.154 0.000 0.997 157 T HN 0.443 nan 8.240 nan 0.000 0.443 158 L N 4.326 125.702 121.223 0.255 0.000 2.418 158 L HA 0.349 4.690 4.340 0.000 0.000 0.274 158 L C 0.534 177.457 176.870 0.089 0.000 1.135 158 L CA 0.190 55.080 54.840 0.083 0.000 0.870 158 L CB -0.220 41.869 42.059 0.050 0.000 1.154 158 L HN 0.747 nan 8.230 nan 0.000 0.462 159 L N 4.808 126.057 121.223 0.043 0.000 2.189 159 L HA 0.252 4.592 4.340 0.000 0.000 0.199 159 L C 0.777 177.742 176.870 0.159 0.000 1.074 159 L CA 0.400 55.329 54.840 0.149 0.000 0.783 159 L CB -0.228 41.935 42.059 0.174 0.000 0.955 159 L HN 0.778 nan 8.230 nan 0.000 0.460 160 R N -1.311 119.171 120.500 -0.030 0.000 2.690 160 R HA 0.273 4.613 4.340 0.000 0.000 0.269 160 R C -1.534 174.650 176.300 -0.193 0.000 1.037 160 R CA -0.801 55.215 56.100 -0.140 0.000 0.877 160 R CB 0.715 30.797 30.300 -0.363 0.000 1.255 160 R HN -0.207 nan 8.270 nan 0.000 0.467 161 N N 1.709 120.314 118.700 -0.157 0.000 2.558 161 N HA 0.091 4.831 4.740 0.000 0.000 0.233 161 N C -1.021 174.413 175.510 -0.126 0.000 1.038 161 N CA -0.197 52.783 53.050 -0.117 0.000 0.934 161 N CB 1.436 39.890 38.487 -0.055 0.000 1.175 161 N HN 0.549 nan 8.380 nan 0.000 0.512 162 E N 1.758 121.876 120.200 -0.136 0.000 2.366 162 E HA 0.142 4.492 4.350 0.000 0.000 0.266 162 E C -0.215 176.368 176.600 -0.029 0.000 1.051 162 E CA -0.560 55.768 56.400 -0.120 0.000 0.884 162 E CB 1.110 30.733 29.700 -0.128 0.000 1.006 162 E HN 0.269 nan 8.360 nan 0.000 0.417 163 R N 2.967 123.458 120.500 -0.015 0.000 2.490 163 R HA 0.302 4.642 4.340 0.000 0.000 0.278 163 R C -0.214 176.119 176.300 0.056 0.000 1.069 163 R CA -0.502 55.610 56.100 0.020 0.000 1.080 163 R CB 0.626 30.932 30.300 0.009 0.000 1.030 163 R HN 0.514 nan 8.270 nan 0.000 0.491 164 L N 3.094 124.364 121.223 0.077 0.000 2.375 164 L HA 0.413 4.753 4.340 0.000 0.000 0.271 164 L C 0.319 177.241 176.870 0.087 0.000 1.107 164 L CA -0.125 54.784 54.840 0.116 0.000 0.806 164 L CB 0.919 43.048 42.059 0.116 0.000 1.146 164 L HN 0.403 nan 8.230 nan 0.000 0.447 165 M N 1.720 121.396 119.600 0.126 0.000 2.690 165 M HA 0.494 4.974 4.480 0.000 0.000 0.302 165 M C -1.093 175.288 176.300 0.135 0.000 1.234 165 M CA -0.990 54.382 55.300 0.121 0.000 0.853 165 M CB 2.544 35.242 32.600 0.164 0.000 1.748 165 M HN 0.121 nan 8.290 nan 0.000 0.469 166 V N 1.486 121.455 119.914 0.093 0.000 2.350 166 V HA 0.558 4.678 4.120 0.000 0.000 0.276 166 V C 0.035 176.129 176.094 -0.001 0.000 1.028 166 V CA -0.854 61.477 62.300 0.053 0.000 0.860 166 V CB 0.918 32.748 31.823 0.012 0.000 0.990 166 V HN 0.895 nan 8.190 nan 0.000 0.453 167 A N 5.622 128.415 122.820 -0.045 0.000 2.309 167 A HA 0.772 5.092 4.320 0.000 0.000 0.290 167 A C -0.125 177.333 177.584 -0.210 0.000 1.206 167 A CA -0.293 51.593 52.037 -0.252 0.000 0.850 167 A CB 0.674 19.505 19.000 -0.282 0.000 1.118 167 A HN 1.410 nan 8.150 nan 0.000 0.523 168 V N 0.672 120.443 119.914 -0.238 0.000 3.130 168 V HA 0.515 4.635 4.120 0.000 0.000 0.310 168 V C 0.068 176.106 176.094 -0.094 0.000 1.158 168 V CA -1.017 61.178 62.300 -0.175 0.000 1.029 168 V CB 1.432 33.130 31.823 -0.210 0.000 1.057 168 V HN 0.949 nan 8.190 nan 0.000 0.436 169 H N 1.469 120.499 119.070 -0.068 0.000 2.790 169 H HA 0.355 4.911 4.556 0.000 0.000 0.358 169 H C 1.379 176.698 175.328 -0.016 0.000 1.103 169 H CA 0.542 56.572 56.048 -0.030 0.000 1.426 169 H CB 2.129 31.906 29.762 0.025 0.000 1.424 169 H HN 1.079 nan 8.280 nan 0.000 0.599 170 A N 3.427 125.885 122.820 -0.604 0.000 1.927 170 A HA -0.257 4.063 4.320 0.000 0.000 0.220 170 A C 2.367 179.874 177.584 -0.129 0.000 1.185 170 A CA 2.361 54.181 52.037 -0.361 0.000 0.639 170 A CB -0.828 17.896 19.000 -0.459 0.000 0.820 170 A HN 0.771 nan 8.150 nan 0.000 0.451 171 S N -1.549 114.154 115.700 0.004 0.000 2.603 171 S HA 0.006 4.476 4.470 0.000 0.000 0.220 171 S C 0.759 175.436 174.600 0.128 0.000 0.967 171 S CA -0.208 58.059 58.200 0.113 0.000 0.920 171 S CB -0.571 62.744 63.200 0.192 0.000 0.773 171 S HN 0.618 nan 8.310 nan 0.000 0.529 172 H N 3.064 122.182 119.070 0.079 0.000 2.928 172 H HA 0.145 4.701 4.556 0.000 0.000 0.338 172 H C -1.796 173.546 175.328 0.024 0.000 1.047 172 H CA -0.980 55.099 56.048 0.052 0.000 1.435 172 H CB 1.264 31.054 29.762 0.048 0.000 1.428 172 H HN 0.069 nan 8.280 nan 0.000 0.590 173 P HA -0.155 nan 4.420 nan 0.000 0.217 173 P C 1.727 179.110 177.300 0.138 0.000 1.148 173 P CA 1.072 64.187 63.100 0.025 0.000 0.828 173 P CB 0.156 31.823 31.700 -0.055 0.000 0.783 174 L N -1.345 120.069 121.223 0.319 0.000 2.265 174 L HA -0.131 4.209 4.340 0.000 0.000 0.215 174 L C 1.873 178.800 176.870 0.096 0.000 1.117 174 L CA 1.075 56.025 54.840 0.183 0.000 0.782 174 L CB -0.847 41.295 42.059 0.139 0.000 0.914 174 L HN -0.010 nan 8.230 nan 0.000 0.441 175 N N -0.447 118.315 118.700 0.103 0.000 2.398 175 N HA -0.071 4.669 4.740 0.000 0.000 0.188 175 N C 0.955 176.482 175.510 0.028 0.000 1.122 175 N CA 0.386 53.461 53.050 0.042 0.000 0.866 175 N CB 0.321 38.825 38.487 0.028 0.000 0.970 175 N HN 0.233 nan 8.380 nan 0.000 0.462 176 Q N -0.549 119.274 119.800 0.038 0.000 2.172 176 Q HA 0.267 4.607 4.340 0.000 0.000 0.217 176 Q C -0.048 175.965 176.000 0.021 0.000 0.832 176 Q CA 0.078 55.894 55.803 0.023 0.000 1.010 176 Q CB 0.345 29.096 28.738 0.021 0.000 1.133 176 Q HN 0.434 nan 8.270 nan 0.000 0.489 177 M N -0.021 119.593 119.600 0.023 0.000 2.876 177 M HA 0.198 4.678 4.480 0.000 0.000 0.367 177 M C 1.082 177.388 176.300 0.010 0.000 1.242 177 M CA -0.145 55.167 55.300 0.021 0.000 0.889 177 M CB 0.833 33.451 32.600 0.030 0.000 1.353 177 M HN -0.188 nan 8.290 nan 0.000 0.511 178 K N 1.768 122.171 120.400 0.006 0.000 2.057 178 K HA -0.156 4.164 4.320 0.000 0.000 0.206 178 K C 0.998 177.599 176.600 0.000 0.000 1.050 178 K CA 2.581 58.868 56.287 0.000 0.000 0.935 178 K CB -0.153 32.347 32.500 -0.001 0.000 0.715 178 K HN 0.555 nan 8.250 nan 0.000 0.439 179 D N 0.073 120.476 120.400 0.004 0.000 2.321 179 D HA -0.245 4.395 4.640 0.000 0.000 0.194 179 D C 1.376 177.681 176.300 0.009 0.000 1.013 179 D CA 1.873 55.877 54.000 0.006 0.000 0.863 179 D CB -0.319 40.486 40.800 0.009 0.000 1.011 179 D HN 0.084 nan 8.370 nan 0.000 0.457 180 K N -0.698 119.711 120.400 0.015 0.000 2.334 180 K HA 0.359 4.679 4.320 0.000 0.000 0.195 180 K C 0.725 177.333 176.600 0.013 0.000 1.045 180 K CA 0.701 57.003 56.287 0.024 0.000 1.004 180 K CB 0.894 33.419 32.500 0.040 0.000 0.837 180 K HN 0.490 nan 8.250 nan 0.000 0.510 181 G N -0.233 108.564 108.800 -0.006 0.000 2.756 181 G HA2 -0.181 3.779 3.960 0.000 0.000 0.678 181 G HA3 -0.181 3.779 3.960 0.000 0.000 0.678 181 G C -1.077 173.786 174.900 -0.062 0.000 1.349 181 G CA -0.630 44.441 45.100 -0.049 0.000 0.847 181 G HN -0.020 nan 8.290 nan 0.000 0.548 182 V N 1.344 121.181 119.914 -0.127 0.000 2.540 182 V HA 0.674 4.794 4.120 0.000 0.000 0.302 182 V C 0.079 176.038 176.094 -0.226 0.000 1.035 182 V CA -0.708 61.539 62.300 -0.088 0.000 0.873 182 V CB 1.834 33.642 31.823 -0.024 0.000 0.992 182 V HN 0.901 nan 8.190 nan 0.000 0.428 183 H N 2.518 121.589 119.070 0.001 0.000 2.595 183 H HA 0.507 5.063 4.556 0.000 0.000 0.346 183 H C 0.904 176.229 175.328 -0.006 0.000 1.181 183 H CA -0.719 55.316 56.048 -0.022 0.000 1.242 183 H CB 1.525 31.268 29.762 -0.032 0.000 1.652 183 H HN 0.472 nan 8.280 nan 0.000 0.548 184 L N 0.560 121.832 121.223 0.082 0.000 2.081 184 L HA -0.243 4.098 4.340 0.000 0.000 0.212 184 L C 1.939 178.938 176.870 0.214 0.000 1.080 184 L CA 1.489 56.350 54.840 0.035 0.000 0.754 184 L CB -0.389 41.540 42.059 -0.217 0.000 0.893 184 L HN 0.728 nan 8.230 nan 0.000 0.433 185 N N -1.266 117.529 118.700 0.158 0.000 2.520 185 N HA -0.187 4.553 4.740 0.000 0.000 0.185 185 N C 1.011 176.601 175.510 0.134 0.000 1.068 185 N CA 1.102 54.242 53.050 0.149 0.000 0.911 185 N CB -0.558 37.971 38.487 0.070 0.000 0.961 185 N HN 0.326 nan 8.380 nan 0.000 0.446 186 D N 0.373 120.860 120.400 0.145 0.000 2.317 186 D HA 0.038 4.678 4.640 0.000 0.000 0.211 186 D C 1.471 177.847 176.300 0.128 0.000 0.966 186 D CA 0.385 54.459 54.000 0.123 0.000 0.876 186 D CB 0.293 41.165 40.800 0.120 0.000 0.927 186 D HN 0.397 nan 8.370 nan 0.000 0.519 187 L N 0.908 122.233 121.223 0.169 0.000 2.607 187 L HA 0.191 4.531 4.340 0.000 0.000 0.228 187 L C 2.280 179.193 176.870 0.072 0.000 1.123 187 L CA 0.034 54.967 54.840 0.155 0.000 0.890 187 L CB -0.210 42.006 42.059 0.263 0.000 1.103 187 L HN 0.004 nan 8.230 nan 0.000 0.468 188 I N -2.634 117.971 120.570 0.057 0.000 2.493 188 I HA -0.131 4.039 4.170 0.000 0.000 0.254 188 I C 0.926 177.013 176.117 -0.049 0.000 1.160 188 I CA 1.367 62.644 61.300 -0.040 0.000 1.445 188 I CB -0.258 37.741 38.000 -0.001 0.000 1.086 188 I HN 0.089 nan 8.210 nan 0.000 0.433 189 D N 1.107 121.505 120.400 -0.003 0.000 2.368 189 D HA 0.141 4.781 4.640 0.000 0.000 0.218 189 D C 0.379 176.687 176.300 0.015 0.000 1.112 189 D CA 0.219 54.218 54.000 -0.002 0.000 0.834 189 D CB 0.154 40.960 40.800 0.010 0.000 0.953 189 D HN 0.438 nan 8.370 nan 0.000 0.505 190 E N 0.802 121.017 120.200 0.024 0.000 2.318 190 E HA 0.206 4.556 4.350 0.000 0.000 0.265 190 E C 0.271 176.882 176.600 0.018 0.000 1.069 190 E CA -0.316 56.115 56.400 0.053 0.000 0.893 190 E CB 1.421 31.167 29.700 0.077 0.000 1.076 190 E HN -0.027 nan 8.360 nan 0.000 0.414 191 K N 1.814 122.236 120.400 0.036 0.000 2.338 191 K HA 0.273 4.593 4.320 0.000 0.000 0.290 191 K C -0.043 176.566 176.600 0.015 0.000 1.069 191 K CA 0.087 56.385 56.287 0.018 0.000 0.941 191 K CB 0.194 32.711 32.500 0.027 0.000 1.023 191 K HN 0.280 nan 8.250 nan 0.000 0.477 192 I N 4.736 125.305 120.570 -0.001 0.000 2.359 192 I HA 0.214 4.384 4.170 0.000 0.000 0.294 192 I C -0.261 175.878 176.117 0.037 0.000 0.987 192 I CA -0.831 60.477 61.300 0.012 0.000 1.225 192 I CB 1.137 39.124 38.000 -0.022 0.000 1.366 192 I HN 0.334 nan 8.210 nan 0.000 0.466 193 L N 7.060 128.327 121.223 0.074 0.000 2.262 193 L HA 0.422 4.762 4.340 0.000 0.000 0.288 193 L C -0.614 176.367 176.870 0.186 0.000 1.035 193 L CA -0.514 54.393 54.840 0.111 0.000 0.820 193 L CB 1.039 43.162 42.059 0.106 0.000 1.204 193 L HN 0.366 nan 8.230 nan 0.000 0.424 194 L N 4.227 125.551 121.223 0.169 0.000 2.298 194 L HA 0.686 5.026 4.340 0.000 0.000 0.268 194 L C -0.579 176.462 176.870 0.285 0.000 1.010 194 L CA -0.690 54.250 54.840 0.167 0.000 0.812 194 L CB 1.688 43.769 42.059 0.036 0.000 1.331 194 L HN 0.457 nan 8.230 nan 0.000 0.450 195 Y N -1.597 118.828 120.300 0.209 0.000 2.702 195 Y HA 0.708 5.258 4.550 -0.000 0.000 0.336 195 Y C -3.098 172.965 175.900 0.272 0.000 1.203 195 Y CA -2.042 56.173 58.100 0.192 0.000 1.072 195 Y CB 0.583 39.137 38.460 0.157 0.000 1.327 195 Y HN 0.403 nan 8.280 nan 0.000 0.456 196 P HA 0.191 nan 4.420 nan 0.000 0.279 196 P C 0.072 177.479 177.300 0.178 0.000 1.282 196 P CA -0.185 63.089 63.100 0.291 0.000 0.788 196 P CB 1.338 33.172 31.700 0.223 0.000 1.139 197 S N -2.852 112.929 115.700 0.137 0.000 2.572 197 S HA 0.113 4.583 4.470 0.000 0.000 0.228 197 S C 0.837 175.478 174.600 0.070 0.000 0.963 197 S CA -0.402 57.853 58.200 0.092 0.000 0.939 197 S CB -1.073 62.174 63.200 0.080 0.000 0.804 197 S HN 0.527 nan 8.310 nan 0.000 0.480 198 S N 2.047 117.792 115.700 0.074 0.000 2.617 198 S HA 0.450 4.920 4.470 0.000 0.000 0.259 198 S C -2.704 171.923 174.600 0.046 0.000 1.301 198 S CA -1.089 57.144 58.200 0.054 0.000 0.984 198 S CB -0.881 62.352 63.200 0.055 0.000 0.954 198 S HN 0.139 nan 8.310 nan 0.000 0.572 199 P HA 0.191 nan 4.420 nan 0.000 0.267 199 P C -0.582 176.734 177.300 0.028 0.000 1.200 199 P CA -0.109 63.006 63.100 0.025 0.000 0.772 199 P CB 0.270 31.980 31.700 0.016 0.000 0.855 200 K N 2.917 123.330 120.400 0.022 0.000 2.118 200 K HA 0.374 4.694 4.320 0.000 0.000 0.264 200 K C -1.836 174.773 176.600 0.015 0.000 1.000 200 K CA -1.427 54.873 56.287 0.022 0.000 0.929 200 K CB -0.239 32.271 32.500 0.015 0.000 1.021 200 K HN 0.454 nan 8.250 nan 0.000 0.463 201 P HA 0.178 nan 4.420 nan 0.000 0.284 201 P C -1.398 175.928 177.300 0.043 0.000 1.253 201 P CA -0.482 62.633 63.100 0.025 0.000 0.800 201 P CB 0.874 32.587 31.700 0.020 0.000 0.961 202 N N 0.110 118.845 118.700 0.058 0.000 3.316 202 N HA 0.140 4.880 4.740 0.000 0.000 0.300 202 N C 0.269 175.853 175.510 0.124 0.000 1.567 202 N CA -0.908 52.200 53.050 0.096 0.000 0.821 202 N CB -0.325 38.220 38.487 0.097 0.000 1.748 202 N HN 0.154 nan 8.380 nan 0.000 0.603 203 F N 0.981 120.930 119.950 -0.002 0.000 2.161 203 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 203 F C 2.222 177.992 175.800 -0.051 0.000 1.089 203 F CA 2.493 60.468 58.000 -0.041 0.000 1.282 203 F CB -0.448 38.462 39.000 -0.150 0.000 1.010 203 F HN 0.592 nan 8.300 nan 0.000 0.485 204 S N -0.981 114.632 115.700 -0.145 0.000 2.402 204 S HA -0.210 4.260 4.470 0.000 0.000 0.229 204 S C 2.099 176.612 174.600 -0.146 0.000 1.021 204 S CA 1.428 59.504 58.200 -0.206 0.000 0.974 204 S CB -1.603 61.553 63.200 -0.074 0.000 0.800 204 S HN 0.604 nan 8.310 nan 0.000 0.484 205 T N -0.324 114.189 114.554 -0.068 0.000 2.746 205 T HA -0.193 4.157 4.350 0.000 0.000 0.267 205 T C 1.751 176.419 174.700 -0.054 0.000 1.039 205 T CA 1.610 63.687 62.100 -0.038 0.000 1.142 205 T CB -1.063 67.805 68.868 0.000 0.000 0.866 205 T HN 0.659 nan 8.240 nan 0.000 0.444 206 H N 1.097 120.069 119.070 -0.163 0.000 2.319 206 H HA 0.005 4.561 4.556 0.000 0.000 0.299 206 H C 2.062 177.251 175.328 -0.231 0.000 1.092 206 H CA 1.920 57.864 56.048 -0.174 0.000 1.302 206 H CB -0.606 29.051 29.762 -0.175 0.000 1.373 206 H HN 0.221 nan 8.280 nan 0.000 0.497 207 V N 0.319 120.005 119.914 -0.381 0.000 2.307 207 V HA -0.257 3.863 4.120 0.000 0.000 0.245 207 V C 2.445 178.500 176.094 -0.066 0.000 1.045 207 V CA 1.806 63.916 62.300 -0.315 0.000 1.024 207 V CB -0.437 31.180 31.823 -0.344 0.000 0.651 207 V HN 0.485 nan 8.190 nan 0.000 0.449 208 M N 0.049 119.638 119.600 -0.019 0.000 2.213 208 M HA -0.110 4.370 4.480 0.000 0.000 0.263 208 M C 2.004 178.338 176.300 0.057 0.000 1.062 208 M CA 1.382 56.737 55.300 0.091 0.000 1.105 208 M CB -1.641 30.961 32.600 0.004 0.000 1.385 208 M HN 0.376 nan 8.290 nan 0.000 0.417 209 N N 0.871 119.537 118.700 -0.057 0.000 2.149 209 N HA -0.063 4.677 4.740 0.000 0.000 0.188 209 N C 1.754 177.191 175.510 -0.122 0.000 1.019 209 N CA 1.141 54.138 53.050 -0.089 0.000 0.857 209 N CB -0.356 38.053 38.487 -0.129 0.000 0.997 209 N HN 0.411 nan 8.380 nan 0.000 0.426 210 I N -0.472 119.984 120.570 -0.189 0.000 2.252 210 I HA -0.219 3.952 4.170 0.000 0.000 0.245 210 I C 1.530 177.579 176.117 -0.114 0.000 1.102 210 I CA 0.775 61.950 61.300 -0.210 0.000 1.385 210 I CB -0.248 37.567 38.000 -0.308 0.000 1.064 210 I HN -0.041 nan 8.210 nan 0.000 0.414 211 F N 1.385 121.313 119.950 -0.037 0.000 2.069 211 F HA -0.272 4.255 4.527 0.001 0.000 0.298 211 F C 3.033 178.832 175.800 -0.002 0.000 1.113 211 F CA 2.000 60.007 58.000 0.012 0.000 1.214 211 F CB -0.872 38.119 39.000 -0.016 0.000 0.978 211 F HN 0.128 nan 8.300 nan 0.000 0.474 212 S N -0.690 115.093 115.700 0.138 0.000 2.402 212 S HA -0.178 4.293 4.470 0.000 0.000 0.229 212 S C 1.707 176.281 174.600 -0.043 0.000 1.021 212 S CA 1.291 59.518 58.200 0.045 0.000 0.974 212 S CB -0.642 62.566 63.200 0.012 0.000 0.800 212 S HN 0.267 nan 8.310 nan 0.000 0.484 213 D N 1.448 121.762 120.400 -0.143 0.000 2.239 213 D HA -0.120 4.521 4.640 0.000 0.000 0.202 213 D C 0.965 176.966 176.300 -0.497 0.000 0.993 213 D CA 1.183 54.980 54.000 -0.339 0.000 0.874 213 D CB -0.278 40.230 40.800 -0.487 0.000 0.922 213 D HN 0.639 nan 8.370 nan 0.000 0.464 214 H N -1.784 117.288 119.070 0.003 0.000 2.512 214 H HA 0.371 4.927 4.556 0.000 0.000 0.276 214 H C 1.202 176.547 175.328 0.028 0.000 1.126 214 H CA 0.413 56.466 56.048 0.008 0.000 1.060 214 H CB 0.658 30.418 29.762 -0.003 0.000 1.646 214 H HN 0.069 nan 8.280 nan 0.000 0.571 215 G N 1.607 110.458 108.800 0.085 0.000 2.221 215 G HA2 -0.269 3.691 3.960 0.000 0.000 0.265 215 G HA3 -0.269 3.691 3.960 0.000 0.000 0.265 215 G C -0.055 174.899 174.900 0.091 0.000 1.041 215 G CA 0.108 45.250 45.100 0.069 0.000 0.807 215 G HN 0.301 nan 8.290 nan 0.000 0.502 216 L N -0.355 120.954 121.223 0.143 0.000 2.329 216 L HA 0.723 5.063 4.340 0.000 0.000 0.279 216 L C 0.280 177.207 176.870 0.095 0.000 1.014 216 L CA -0.754 54.182 54.840 0.160 0.000 0.814 216 L CB 2.033 44.297 42.059 0.341 0.000 1.257 216 L HN 0.175 nan 8.230 nan 0.000 0.424 217 E N 4.157 124.352 120.200 -0.008 0.000 2.580 217 E HA 0.330 4.680 4.350 0.000 0.000 0.248 217 E C -2.556 173.943 176.600 -0.168 0.000 1.018 217 E CA -1.701 54.649 56.400 -0.084 0.000 0.775 217 E CB 1.788 31.462 29.700 -0.044 0.000 1.378 217 E HN 0.293 nan 8.360 nan 0.000 0.401 218 P HA 0.021 nan 4.420 nan 0.000 0.263 218 P C 0.710 177.892 177.300 -0.197 0.000 1.195 218 P CA 0.175 63.071 63.100 -0.340 0.000 0.762 218 P CB 0.866 32.204 31.700 -0.604 0.000 0.799 219 T N -0.255 114.223 114.554 -0.126 0.000 3.067 219 T HA 0.068 4.418 4.350 0.000 0.000 0.257 219 T C 0.601 175.261 174.700 -0.066 0.000 1.105 219 T CA 0.486 62.538 62.100 -0.080 0.000 1.104 219 T CB -0.074 68.762 68.868 -0.054 0.000 0.925 219 T HN 0.212 nan 8.240 nan 0.000 0.498 220 K N 1.844 122.201 120.400 -0.071 0.000 2.432 220 K HA 0.416 4.736 4.320 0.000 0.000 0.226 220 K C -1.135 175.437 176.600 -0.047 0.000 1.057 220 K CA -0.479 55.780 56.287 -0.045 0.000 1.034 220 K CB 0.579 33.062 32.500 -0.029 0.000 1.561 220 K HN 0.244 nan 8.250 nan 0.000 0.492 221 I N 1.900 122.445 120.570 -0.042 0.000 2.433 221 I HA 0.312 4.482 4.170 0.000 0.000 0.292 221 I C -0.571 175.543 176.117 -0.004 0.000 1.001 221 I CA -0.991 60.291 61.300 -0.031 0.000 1.119 221 I CB 1.648 39.620 38.000 -0.047 0.000 1.289 221 I HN 0.370 nan 8.210 nan 0.000 0.438 222 N N 4.242 122.952 118.700 0.017 0.000 2.410 222 N HA 0.297 5.037 4.740 0.000 0.000 0.287 222 N C -0.831 174.714 175.510 0.057 0.000 1.044 222 N CA -0.594 52.475 53.050 0.032 0.000 0.881 222 N CB 1.958 40.464 38.487 0.033 0.000 1.405 222 N HN 0.319 nan 8.380 nan 0.000 0.490 223 E N 1.199 121.434 120.200 0.059 0.000 2.200 223 E HA 0.335 4.685 4.350 0.000 0.000 0.283 223 E C -0.041 176.619 176.600 0.099 0.000 1.015 223 E CA -0.528 55.925 56.400 0.087 0.000 0.819 223 E CB 1.551 31.293 29.700 0.069 0.000 1.081 223 E HN 0.405 nan 8.360 nan 0.000 0.397 224 V N 0.376 120.376 119.914 0.143 0.000 3.158 224 V HA 0.438 4.558 4.120 0.000 0.000 0.315 224 V C 1.274 177.456 176.094 0.148 0.000 1.148 224 V CA -0.939 61.435 62.300 0.122 0.000 1.042 224 V CB 2.035 33.918 31.823 0.101 0.000 1.101 224 V HN 0.595 nan 8.190 nan 0.000 0.448 225 R N 0.628 121.189 120.500 0.100 0.000 2.081 225 R HA 0.040 4.380 4.340 0.000 0.000 0.235 225 R C 0.482 176.849 176.300 0.112 0.000 1.131 225 R CA 2.091 58.248 56.100 0.094 0.000 0.960 225 R CB 0.077 30.413 30.300 0.060 0.000 0.856 225 R HN 0.969 nan 8.270 nan 0.000 0.436 226 E N -2.239 117.994 120.200 0.056 0.000 2.437 226 E HA 0.058 4.409 4.350 0.000 0.000 0.280 226 E C 0.098 176.495 176.600 -0.338 0.000 1.044 226 E CA -0.520 55.857 56.400 -0.039 0.000 0.826 226 E CB 1.182 30.886 29.700 0.007 0.000 1.358 226 E HN -0.186 nan 8.360 nan 0.000 0.459 227 V N 1.150 120.669 119.914 -0.659 0.000 2.407 227 V HA -0.296 3.824 4.120 0.000 0.000 0.248 227 V C 2.390 178.204 176.094 -0.467 0.000 1.055 227 V CA 2.852 64.563 62.300 -0.981 0.000 1.049 227 V CB -0.647 30.677 31.823 -0.832 0.000 0.662 227 V HN 0.773 nan 8.190 nan 0.000 0.455 228 Q N -0.636 118.987 119.800 -0.294 0.000 2.167 228 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 228 Q C 2.172 178.097 176.000 -0.125 0.000 0.970 228 Q CA 2.156 57.828 55.803 -0.218 0.000 0.855 228 Q CB -0.549 28.129 28.738 -0.099 0.000 0.911 228 Q HN 0.571 nan 8.270 nan 0.000 0.438 229 L N 1.347 122.511 121.223 -0.098 0.000 2.072 229 L HA 0.034 4.374 4.340 0.000 0.000 0.205 229 L C 2.460 179.302 176.870 -0.046 0.000 1.079 229 L CA 2.037 56.849 54.840 -0.047 0.000 0.752 229 L CB -0.955 41.094 42.059 -0.016 0.000 0.906 229 L HN 0.261 nan 8.230 nan 0.000 0.436 230 A N -0.285 122.488 122.820 -0.079 0.000 1.883 230 A HA -0.203 4.117 4.320 0.000 0.000 0.217 230 A C 2.276 179.840 177.584 -0.034 0.000 1.186 230 A CA 2.223 54.245 52.037 -0.024 0.000 0.624 230 A CB -0.974 18.027 19.000 0.002 0.000 0.822 230 A HN 0.510 nan 8.150 nan 0.000 0.444 231 L N -0.906 120.266 121.223 -0.085 0.000 2.056 231 L HA -0.098 4.242 4.340 0.000 0.000 0.207 231 L C 2.872 179.712 176.870 -0.050 0.000 1.078 231 L CA 1.075 55.867 54.840 -0.081 0.000 0.749 231 L CB -0.883 41.113 42.059 -0.106 0.000 0.901 231 L HN 0.495 nan 8.230 nan 0.000 0.433 232 G N 0.108 108.885 108.800 -0.038 0.000 2.442 232 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 232 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 232 G C 1.633 176.538 174.900 0.009 0.000 1.141 232 G CA 0.571 45.667 45.100 -0.006 0.000 0.763 232 G HN 0.229 nan 8.290 nan 0.000 0.554 233 L N 0.108 121.333 121.223 0.004 0.000 2.109 233 L HA -0.037 4.304 4.340 0.000 0.000 0.207 233 L C 2.957 179.838 176.870 0.017 0.000 1.086 233 L CA 0.191 55.039 54.840 0.014 0.000 0.760 233 L CB -0.389 41.680 42.059 0.017 0.000 0.910 233 L HN 0.077 nan 8.230 nan 0.000 0.437 234 V N 0.297 120.217 119.914 0.009 0.000 2.287 234 V HA -0.316 3.804 4.120 0.000 0.000 0.248 234 V C 2.749 178.876 176.094 0.055 0.000 1.053 234 V CA 1.945 64.253 62.300 0.012 0.000 1.027 234 V CB -0.801 31.002 31.823 -0.032 0.000 0.646 234 V HN 0.496 nan 8.190 nan 0.000 0.447 235 A N -0.303 122.551 122.820 0.057 0.000 2.019 235 A HA -0.021 4.299 4.320 0.000 0.000 0.219 235 A C 2.257 179.932 177.584 0.153 0.000 1.164 235 A CA 1.745 53.865 52.037 0.137 0.000 0.644 235 A CB -0.545 18.513 19.000 0.096 0.000 0.805 235 A HN 0.592 nan 8.150 nan 0.000 0.449 236 A N -1.891 120.972 122.820 0.071 0.000 2.206 236 A HA 0.405 4.725 4.320 0.000 0.000 0.211 236 A C 1.672 179.247 177.584 -0.016 0.000 1.158 236 A CA 1.264 53.323 52.037 0.037 0.000 0.761 236 A CB -0.706 18.309 19.000 0.026 0.000 0.801 236 A HN 1.853 nan 8.150 nan 0.000 0.473 237 G N -0.990 107.790 108.800 -0.034 0.000 2.135 237 G HA2 -0.151 3.809 3.960 0.000 0.000 0.183 237 G HA3 -0.151 3.809 3.960 0.000 0.000 0.183 237 G C 0.379 175.262 174.900 -0.028 0.000 1.004 237 G CA 0.335 45.381 45.100 -0.090 0.000 0.677 237 G HN 0.388 nan 8.290 nan 0.000 0.512 238 E N -0.136 120.065 120.200 0.001 0.000 2.385 238 E HA 0.360 4.710 4.350 0.000 0.000 0.194 238 E C 1.556 178.170 176.600 0.023 0.000 1.013 238 E CA 1.248 57.654 56.400 0.011 0.000 0.866 238 E CB 0.742 30.451 29.700 0.016 0.000 0.832 238 E HN 1.335 nan 8.360 nan 0.000 0.500 239 G N 1.177 109.996 108.800 0.032 0.000 2.403 239 G HA2 0.121 4.081 3.960 0.000 0.000 0.223 239 G HA3 0.121 4.081 3.960 0.000 0.000 0.223 239 G C -1.188 173.716 174.900 0.007 0.000 1.287 239 G CA -0.319 44.804 45.100 0.039 0.000 0.982 239 G HN 0.128 nan 8.290 nan 0.000 0.471 240 I N -2.444 118.116 120.570 -0.017 0.000 3.108 240 I HA 0.933 5.103 4.170 0.000 0.000 0.312 240 I C -0.411 175.713 176.117 0.012 0.000 1.095 240 I CA -1.018 60.246 61.300 -0.060 0.000 1.000 240 I CB 2.188 40.101 38.000 -0.146 0.000 1.229 240 I HN 0.832 nan 8.210 nan 0.000 0.454 241 S N 2.153 117.870 115.700 0.029 0.000 2.564 241 S HA 0.761 5.231 4.470 0.000 0.000 0.274 241 S C -1.393 173.300 174.600 0.155 0.000 1.124 241 S CA -0.529 57.745 58.200 0.123 0.000 0.869 241 S CB 1.665 64.962 63.200 0.161 0.000 1.105 241 S HN 0.527 nan 8.310 nan 0.000 0.472 242 L N 3.461 124.825 121.223 0.234 0.000 2.296 242 L HA 0.753 5.093 4.340 0.000 0.000 0.286 242 L C -0.393 176.723 176.870 0.410 0.000 1.023 242 L CA -0.423 54.568 54.840 0.253 0.000 0.812 242 L CB 1.565 43.745 42.059 0.201 0.000 1.223 242 L HN 0.520 nan 8.230 nan 0.000 0.421 243 V N 1.400 121.534 119.914 0.366 0.000 3.078 243 V HA 0.774 4.894 4.120 0.000 0.000 0.311 243 V C -2.788 173.470 176.094 0.273 0.000 1.138 243 V CA -2.628 59.901 62.300 0.383 0.000 1.007 243 V CB 2.024 34.031 31.823 0.306 0.000 1.045 243 V HN 0.444 nan 8.190 nan 0.000 0.432 244 P HA 0.278 nan 4.420 nan 0.000 0.269 244 P C 0.764 178.094 177.300 0.050 0.000 1.209 244 P CA 0.562 63.723 63.100 0.103 0.000 0.776 244 P CB 1.029 32.746 31.700 0.029 0.000 0.876 245 A N 2.779 125.612 122.820 0.021 0.000 1.978 245 A HA -0.183 4.137 4.320 0.000 0.000 0.220 245 A C 1.957 179.488 177.584 -0.089 0.000 1.170 245 A CA 2.186 54.204 52.037 -0.031 0.000 0.636 245 A CB -1.589 17.400 19.000 -0.018 0.000 0.810 245 A HN 0.609 nan 8.150 nan 0.000 0.448 246 S N -0.365 115.304 115.700 -0.051 0.000 2.555 246 S HA -0.079 4.391 4.470 0.000 0.000 0.230 246 S C 1.493 176.064 174.600 -0.048 0.000 0.978 246 S CA 1.308 59.483 58.200 -0.042 0.000 0.934 246 S CB -1.104 62.089 63.200 -0.011 0.000 0.766 246 S HN 0.764 nan 8.310 nan 0.000 0.533 247 T N -0.870 113.634 114.554 -0.084 0.000 3.148 247 T HA 0.127 4.477 4.350 0.000 0.000 0.253 247 T C 1.358 175.881 174.700 -0.296 0.000 1.134 247 T CA 0.100 62.122 62.100 -0.129 0.000 1.051 247 T CB -0.515 68.285 68.868 -0.114 0.000 0.959 247 T HN 0.452 nan 8.240 nan 0.000 0.525 248 Q N 1.560 121.071 119.800 -0.482 0.000 2.561 248 Q HA -0.053 4.287 4.340 0.000 0.000 0.217 248 Q C 2.263 178.086 176.000 -0.294 0.000 0.980 248 Q CA 1.086 56.452 55.803 -0.728 0.000 0.927 248 Q CB -0.282 28.071 28.738 -0.643 0.000 0.980 248 Q HN 0.845 nan 8.270 nan 0.000 0.525 249 S N 0.013 115.630 115.700 -0.138 0.000 2.474 249 S HA -0.056 4.414 4.470 0.000 0.000 0.235 249 S C 0.914 175.514 174.600 -0.000 0.000 0.997 249 S CA 0.348 58.535 58.200 -0.023 0.000 0.949 249 S CB -0.174 63.071 63.200 0.074 0.000 0.766 249 S HN 0.258 nan 8.310 nan 0.000 0.517 250 I N 2.737 123.275 120.570 -0.053 0.000 2.294 250 I HA 0.198 4.368 4.170 0.000 0.000 0.295 250 I C -0.134 176.041 176.117 0.096 0.000 1.098 250 I CA -0.153 61.136 61.300 -0.018 0.000 1.277 250 I CB 0.465 38.377 38.000 -0.146 0.000 1.434 250 I HN 0.105 nan 8.210 nan 0.000 0.498 251 Q N 7.567 127.417 119.800 0.083 0.000 2.563 251 Q HA 0.454 4.794 4.340 0.000 0.000 0.232 251 Q C -0.545 175.510 176.000 0.091 0.000 1.106 251 Q CA -0.328 55.541 55.803 0.110 0.000 0.913 251 Q CB 1.631 30.414 28.738 0.075 0.000 1.175 251 Q HN 0.634 nan 8.270 nan 0.000 0.540 252 L N 1.149 122.423 121.223 0.085 0.000 2.399 252 L HA 0.382 4.722 4.340 0.000 0.000 0.266 252 L C 0.580 177.512 176.870 0.103 0.000 1.114 252 L CA -0.962 53.932 54.840 0.091 0.000 0.804 252 L CB 0.324 42.421 42.059 0.063 0.000 1.146 252 L HN 0.364 nan 8.230 nan 0.000 0.451 253 F N 3.907 123.858 119.950 0.002 0.000 2.593 253 F HA -0.100 4.427 4.527 0.000 0.000 0.393 253 F C 1.110 176.893 175.800 -0.029 0.000 1.037 253 F CA 0.486 58.483 58.000 -0.006 0.000 1.195 253 F CB -0.171 38.834 39.000 0.008 0.000 1.034 253 F HN 0.613 nan 8.300 nan 0.000 0.552 254 N N 3.174 121.502 118.700 -0.621 0.000 2.741 254 N HA -0.259 4.481 4.740 0.000 0.000 0.250 254 N C -0.954 174.325 175.510 -0.385 0.000 1.115 254 N CA 1.008 53.701 53.050 -0.595 0.000 0.724 254 N CB -1.381 36.714 38.487 -0.653 0.000 1.090 254 N HN 0.550 nan 8.380 nan 0.000 0.558 255 L N -0.016 121.068 121.223 -0.232 0.000 2.307 255 L HA 0.664 5.004 4.340 0.000 0.000 0.284 255 L C 0.027 176.758 176.870 -0.231 0.000 1.023 255 L CA -0.292 54.415 54.840 -0.222 0.000 0.810 255 L CB 1.885 43.838 42.059 -0.176 0.000 1.231 255 L HN 0.051 nan 8.230 nan 0.000 0.423 256 S N 3.722 119.254 115.700 -0.280 0.000 2.526 256 S HA 0.644 5.114 4.470 0.000 0.000 0.293 256 S C -1.443 172.999 174.600 -0.264 0.000 1.092 256 S CA -0.378 57.715 58.200 -0.178 0.000 0.980 256 S CB 0.666 63.795 63.200 -0.118 0.000 1.048 256 S HN 0.452 nan 8.310 nan 0.000 0.483 257 Y N 2.507 122.784 120.300 -0.040 0.000 2.331 257 Y HA 0.535 5.085 4.550 0.000 0.000 0.338 257 Y C -0.036 175.850 175.900 -0.024 0.000 0.976 257 Y CA -0.795 57.290 58.100 -0.026 0.000 1.137 257 Y CB 1.518 39.965 38.460 -0.021 0.000 1.172 257 Y HN 0.331 nan 8.280 nan 0.000 0.478 258 V N 6.090 126.060 119.914 0.094 0.000 2.398 258 V HA 0.396 4.516 4.120 0.000 0.000 0.286 258 V C -2.252 173.868 176.094 0.043 0.000 1.026 258 V CA -2.478 59.849 62.300 0.046 0.000 0.868 258 V CB 1.550 33.378 31.823 0.008 0.000 0.982 258 V HN 0.567 nan 8.190 nan 0.000 0.443 259 P HA 0.281 nan 4.420 nan 0.000 0.272 259 P C -0.818 176.462 177.300 -0.034 0.000 1.223 259 P CA -0.181 62.919 63.100 0.000 0.000 0.784 259 P CB 0.624 32.316 31.700 -0.014 0.000 0.923 260 L N 2.292 123.488 121.223 -0.044 0.000 2.317 260 L HA 0.322 4.662 4.340 0.000 0.000 0.281 260 L C 1.488 178.277 176.870 -0.134 0.000 1.024 260 L CA -0.530 54.255 54.840 -0.091 0.000 0.810 260 L CB 1.192 43.213 42.059 -0.063 0.000 1.240 260 L HN 0.337 nan 8.230 nan 0.000 0.427 261 L N 0.694 121.759 121.223 -0.262 0.000 2.307 261 L HA 0.032 4.372 4.340 0.000 0.000 0.211 261 L C 0.003 176.799 176.870 -0.123 0.000 1.099 261 L CA 0.252 54.925 54.840 -0.278 0.000 0.816 261 L CB -0.031 41.656 42.059 -0.620 0.000 0.952 261 L HN 0.668 nan 8.230 nan 0.000 0.455 262 D N 1.061 121.417 120.400 -0.074 0.000 2.412 262 D HA 0.001 4.641 4.640 0.000 0.000 0.257 262 D C -1.546 174.737 176.300 -0.027 0.000 1.217 262 D CA -0.828 53.164 54.000 -0.013 0.000 0.897 262 D CB 0.597 41.355 40.800 -0.070 0.000 1.132 262 D HN -0.047 nan 8.370 nan 0.000 0.493 263 P HA -0.166 nan 4.420 nan 0.000 0.218 263 P C 0.553 177.859 177.300 0.010 0.000 1.146 263 P CA 1.046 64.147 63.100 0.002 0.000 0.813 263 P CB 0.129 31.836 31.700 0.012 0.000 0.778 264 D N -1.377 119.034 120.400 0.019 0.000 2.342 264 D HA 0.092 4.732 4.640 0.000 0.000 0.221 264 D C 0.431 176.736 176.300 0.009 0.000 1.101 264 D CA -0.331 53.691 54.000 0.037 0.000 0.837 264 D CB -0.807 40.045 40.800 0.087 0.000 0.938 264 D HN -0.017 nan 8.370 nan 0.000 0.508 265 A N 1.490 124.298 122.820 -0.020 0.000 3.030 265 A HA 0.444 4.764 4.320 0.000 0.000 0.273 265 A C 0.563 178.155 177.584 0.015 0.000 1.841 265 A CA -0.483 51.530 52.037 -0.040 0.000 1.479 265 A CB -1.411 17.551 19.000 -0.064 0.000 1.048 265 A HN 0.552 nan 8.150 nan 0.000 0.612 266 I N -2.751 117.852 120.570 0.055 0.000 3.042 266 I HA 0.774 4.944 4.170 0.000 0.000 0.310 266 I C -0.333 175.925 176.117 0.236 0.000 1.117 266 I CA -0.786 60.575 61.300 0.101 0.000 1.003 266 I CB 2.599 40.639 38.000 0.066 0.000 1.228 266 I HN 0.011 nan 8.210 nan 0.000 0.443 267 T N 3.828 118.496 114.554 0.190 0.000 3.068 267 T HA 0.532 4.882 4.350 0.000 0.000 0.364 267 T C -2.714 171.993 174.700 0.012 0.000 1.161 267 T CA -1.589 60.618 62.100 0.179 0.000 1.155 267 T CB 0.657 69.689 68.868 0.273 0.000 1.060 267 T HN 0.469 nan 8.240 nan 0.000 0.513 268 P HA 0.343 nan 4.420 nan 0.000 0.269 268 P C -0.629 176.498 177.300 -0.287 0.000 1.209 268 P CA -0.228 62.738 63.100 -0.224 0.000 0.776 268 P CB 0.570 32.070 31.700 -0.332 0.000 0.876 269 I N 2.759 123.132 120.570 -0.328 0.000 2.378 269 I HA 0.338 4.508 4.170 0.000 0.000 0.291 269 I C -0.366 175.609 176.117 -0.238 0.000 0.992 269 I CA -0.662 60.542 61.300 -0.160 0.000 1.154 269 I CB 0.836 38.808 38.000 -0.046 0.000 1.315 269 I HN 0.292 nan 8.210 nan 0.000 0.448 270 Y N 5.762 126.141 120.300 0.132 0.000 2.446 270 Y HA 0.577 5.127 4.550 0.000 0.000 0.338 270 Y C -0.061 175.957 175.900 0.196 0.000 1.055 270 Y CA -0.878 57.306 58.100 0.140 0.000 1.101 270 Y CB 1.895 40.407 38.460 0.086 0.000 1.221 270 Y HN 0.404 nan 8.280 nan 0.000 0.460 271 I N 2.245 123.015 120.570 0.332 0.000 2.392 271 I HA 0.754 4.924 4.170 0.000 0.000 0.295 271 I C -0.860 175.290 176.117 0.055 0.000 0.985 271 I CA -0.512 60.881 61.300 0.154 0.000 1.221 271 I CB 0.692 38.810 38.000 0.197 0.000 1.366 271 I HN 0.765 nan 8.210 nan 0.000 0.467 272 A N 7.689 130.464 122.820 -0.075 0.000 2.343 272 A HA 0.755 5.075 4.320 0.000 0.000 0.316 272 A C -0.967 176.538 177.584 -0.131 0.000 1.104 272 A CA -0.442 51.550 52.037 -0.076 0.000 0.768 272 A CB 1.461 20.422 19.000 -0.064 0.000 1.213 272 A HN 0.707 nan 8.150 nan 0.000 0.456 273 V N -0.068 119.779 119.914 -0.111 0.000 3.160 273 V HA 0.680 4.800 4.120 0.000 0.000 0.310 273 V C -0.144 175.894 176.094 -0.094 0.000 1.181 273 V CA -1.458 60.770 62.300 -0.119 0.000 1.047 273 V CB 1.393 33.131 31.823 -0.143 0.000 1.068 273 V HN 0.929 nan 8.190 nan 0.000 0.441 274 R N 1.227 121.675 120.500 -0.087 0.000 2.623 274 R HA 0.117 4.457 4.340 0.000 0.000 0.271 274 R C 1.078 177.337 176.300 -0.067 0.000 1.043 274 R CA 0.376 56.434 56.100 -0.070 0.000 1.083 274 R CB 0.018 30.281 30.300 -0.062 0.000 0.974 274 R HN 0.893 nan 8.270 nan 0.000 0.436 275 N N 1.693 120.361 118.700 -0.053 0.000 2.205 275 N HA -0.136 4.604 4.740 0.000 0.000 0.186 275 N C 0.326 175.810 175.510 -0.044 0.000 1.015 275 N CA 1.491 54.514 53.050 -0.046 0.000 0.862 275 N CB 0.284 38.751 38.487 -0.035 0.000 0.986 275 N HN 0.424 nan 8.380 nan 0.000 0.429 276 M N 0.896 120.472 119.600 -0.040 0.000 3.123 276 M HA 0.207 4.687 4.480 0.000 0.000 0.283 276 M C -0.362 175.913 176.300 -0.042 0.000 1.191 276 M CA -0.273 55.008 55.300 -0.032 0.000 1.012 276 M CB -0.044 32.544 32.600 -0.019 0.000 1.247 276 M HN -0.002 nan 8.290 nan 0.000 0.542 277 E N 1.879 122.036 120.200 -0.071 0.000 2.289 277 E HA 0.143 4.493 4.350 0.000 0.000 0.278 277 E C -0.340 176.185 176.600 -0.124 0.000 1.032 277 E CA 0.543 56.884 56.400 -0.099 0.000 0.854 277 E CB 0.646 30.263 29.700 -0.138 0.000 1.046 277 E HN 0.371 nan 8.360 nan 0.000 0.409 278 E N 2.917 123.067 120.200 -0.084 0.000 4.172 278 E HA 0.122 4.472 4.350 0.000 0.000 0.197 278 E C -1.315 175.315 176.600 0.050 0.000 1.088 278 E CA -0.117 56.276 56.400 -0.013 0.000 1.461 278 E CB 0.389 30.132 29.700 0.072 0.000 1.180 278 E HN 0.382 nan 8.360 nan 0.000 0.419 279 S N -0.766 114.910 115.700 -0.039 0.000 2.541 279 S HA 0.222 4.692 4.470 0.000 0.000 0.283 279 S C 1.273 175.962 174.600 0.147 0.000 1.196 279 S CA -0.235 58.009 58.200 0.072 0.000 1.062 279 S CB 1.539 64.793 63.200 0.090 0.000 1.009 279 S HN 0.237 nan 8.310 nan 0.000 0.502 280 T N 4.269 118.914 114.554 0.151 0.000 2.720 280 T HA -0.115 4.235 4.350 0.000 0.000 0.268 280 T C 1.057 175.811 174.700 0.090 0.000 1.037 280 T CA 1.850 64.019 62.100 0.114 0.000 1.144 280 T CB -0.627 68.177 68.868 -0.106 0.000 0.864 280 T HN 0.760 nan 8.240 nan 0.000 0.444 281 Y N 0.679 121.047 120.300 0.113 0.000 2.181 281 Y HA -0.033 4.518 4.550 0.000 0.000 0.288 281 Y C 2.184 178.189 175.900 0.174 0.000 1.146 281 Y CA 0.440 58.596 58.100 0.092 0.000 1.164 281 Y CB -0.577 37.890 38.460 0.012 0.000 0.982 281 Y HN 0.146 nan 8.280 nan 0.000 0.515 282 I N -1.669 119.029 120.570 0.214 0.000 2.353 282 I HA -0.260 3.910 4.170 0.000 0.000 0.248 282 I C 1.929 178.099 176.117 0.088 0.000 1.119 282 I CA 1.222 62.562 61.300 0.066 0.000 1.417 282 I CB -0.890 37.049 38.000 -0.102 0.000 1.078 282 I HN 0.157 nan 8.210 nan 0.000 0.421 283 Y N -0.514 119.872 120.300 0.143 0.000 2.145 283 Y HA -0.309 4.241 4.550 0.000 0.000 0.286 283 Y C 2.984 179.019 175.900 0.226 0.000 1.145 283 Y CA 1.822 60.011 58.100 0.147 0.000 1.148 283 Y CB -0.529 37.984 38.460 0.087 0.000 0.981 283 Y HN 0.102 nan 8.280 nan 0.000 0.507 284 S N 0.099 116.050 115.700 0.418 0.000 2.383 284 S HA -0.204 4.266 4.470 0.000 0.000 0.229 284 S C 2.022 176.919 174.600 0.494 0.000 1.030 284 S CA 1.292 59.748 58.200 0.427 0.000 1.002 284 S CB -0.614 62.893 63.200 0.512 0.000 0.829 284 S HN 0.370 nan 8.310 nan 0.000 0.467 285 L N 0.594 122.111 121.223 0.490 0.000 2.012 285 L HA -0.045 4.295 4.340 0.000 0.000 0.210 285 L C 2.020 179.001 176.870 0.186 0.000 1.073 285 L CA 2.110 57.055 54.840 0.175 0.000 0.748 285 L CB -1.127 40.877 42.059 -0.091 0.000 0.891 285 L HN 0.501 nan 8.230 nan 0.000 0.431 286 Y N 0.320 120.691 120.300 0.118 0.000 2.181 286 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 286 Y C 2.455 178.397 175.900 0.069 0.000 1.146 286 Y CA 1.942 60.094 58.100 0.087 0.000 1.164 286 Y CB -0.013 38.508 38.460 0.103 0.000 0.982 286 Y HN 0.290 nan 8.280 nan 0.000 0.515 287 E N -0.727 119.593 120.200 0.200 0.000 2.110 287 E HA -0.151 4.199 4.350 0.000 0.000 0.193 287 E C 2.153 178.761 176.600 0.012 0.000 0.988 287 E CA 1.673 58.127 56.400 0.090 0.000 0.804 287 E CB -0.642 29.149 29.700 0.152 0.000 0.745 287 E HN 0.478 nan 8.360 nan 0.000 0.458 288 T N 1.668 116.265 114.554 0.071 0.000 2.788 288 T HA -0.077 4.273 4.350 0.000 0.000 0.268 288 T C 2.138 176.802 174.700 -0.060 0.000 1.044 288 T CA 0.850 62.984 62.100 0.056 0.000 1.139 288 T CB -0.187 68.792 68.868 0.184 0.000 0.867 288 T HN 0.111 nan 8.240 nan 0.000 0.454 289 I N 0.756 121.219 120.570 -0.178 0.000 2.226 289 I HA -0.174 3.996 4.170 0.000 0.000 0.245 289 I C 2.762 178.573 176.117 -0.510 0.000 1.100 289 I CA 1.343 62.408 61.300 -0.392 0.000 1.374 289 I CB -0.335 37.340 38.000 -0.541 0.000 1.057 289 I HN 0.105 nan 8.210 nan 0.000 0.413 290 R N 0.156 120.398 120.500 -0.431 0.000 2.120 290 R HA -0.207 4.133 4.340 0.000 0.000 0.234 290 R C 2.300 178.571 176.300 -0.048 0.000 1.123 290 R CA 1.238 57.177 56.100 -0.268 0.000 0.975 290 R CB -0.318 29.862 30.300 -0.201 0.000 0.866 290 R HN 0.474 nan 8.270 nan 0.000 0.446 291 Q N 0.499 120.282 119.800 -0.027 0.000 2.079 291 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 291 Q C 2.008 178.068 176.000 0.101 0.000 0.974 291 Q CA 1.080 56.907 55.803 0.040 0.000 0.840 291 Q CB 0.212 28.962 28.738 0.021 0.000 0.898 291 Q HN 0.238 nan 8.270 nan 0.000 0.430 292 I N 0.125 120.753 120.570 0.096 0.000 2.226 292 I HA -0.265 3.905 4.170 0.000 0.000 0.245 292 I C 2.060 178.391 176.117 0.358 0.000 1.100 292 I CA 1.366 62.781 61.300 0.192 0.000 1.374 292 I CB -1.206 36.894 38.000 0.167 0.000 1.057 292 I HN 0.289 nan 8.210 nan 0.000 0.413 293 Y N 1.358 121.741 120.300 0.138 0.000 2.145 293 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 293 Y C 2.782 178.737 175.900 0.092 0.000 1.145 293 Y CA 0.897 59.117 58.100 0.200 0.000 1.148 293 Y CB -1.346 37.219 38.460 0.176 0.000 0.981 293 Y HN 0.137 nan 8.280 nan 0.000 0.507 294 A N -0.964 122.006 122.820 0.250 0.000 1.908 294 A HA -0.274 4.046 4.320 0.000 0.000 0.218 294 A C 2.185 179.826 177.584 0.095 0.000 1.181 294 A CA 1.765 53.884 52.037 0.137 0.000 0.627 294 A CB -1.390 17.679 19.000 0.116 0.000 0.818 294 A HN 0.552 nan 8.150 nan 0.000 0.445 295 Y N 0.070 120.379 120.300 0.014 0.000 2.242 295 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 295 Y C 2.160 178.005 175.900 -0.091 0.000 1.137 295 Y CA 2.079 60.164 58.100 -0.024 0.000 1.181 295 Y CB -0.045 38.413 38.460 -0.003 0.000 0.989 295 Y HN 0.358 nan 8.280 nan 0.000 0.527 296 E N -0.374 119.815 120.200 -0.018 0.000 2.481 296 E HA 0.126 4.476 4.350 0.000 0.000 0.195 296 E C 1.429 177.669 176.600 -0.600 0.000 1.047 296 E CA 0.800 57.003 56.400 -0.327 0.000 0.867 296 E CB -0.150 29.325 29.700 -0.376 0.000 0.858 296 E HN 0.552 nan 8.360 nan 0.000 0.513 297 G N -0.265 108.315 108.800 -0.367 0.000 2.136 297 G HA2 -0.276 3.684 3.960 0.000 0.000 0.242 297 G HA3 -0.276 3.684 3.960 0.000 0.000 0.242 297 G C -0.088 174.651 174.900 -0.270 0.000 0.989 297 G CA 0.171 45.092 45.100 -0.297 0.000 0.682 297 G HN 0.147 nan 8.290 nan 0.000 0.522 298 F N 1.450 121.337 119.950 -0.105 0.000 2.410 298 F HA 0.505 5.032 4.527 0.000 0.000 0.334 298 F C 1.510 177.267 175.800 -0.072 0.000 1.134 298 F CA -0.182 57.701 58.000 -0.194 0.000 1.227 298 F CB 0.469 39.134 39.000 -0.559 0.000 1.194 298 F HN -0.046 nan 8.300 nan 0.000 0.571 299 T N 1.608 116.257 114.554 0.158 0.000 2.888 299 T HA 0.071 4.421 4.350 0.000 0.000 0.301 299 T C -0.004 174.821 174.700 0.207 0.000 1.001 299 T CA -0.310 61.869 62.100 0.131 0.000 1.147 299 T CB 0.255 69.175 68.868 0.086 0.000 0.931 299 T HN 0.358 nan 8.240 nan 0.000 0.541 300 E N 4.215 124.530 120.200 0.192 0.000 2.360 300 E HA 0.229 4.579 4.350 0.000 0.000 0.269 300 E C -1.774 174.931 176.600 0.176 0.000 1.022 300 E CA -1.527 54.998 56.400 0.208 0.000 0.887 300 E CB 0.401 30.182 29.700 0.135 0.000 0.990 300 E HN 0.337 nan 8.360 nan 0.000 0.426 301 P HA 0.268 nan 4.420 nan 0.000 0.277 301 P C -2.428 174.992 177.300 0.201 0.000 1.271 301 P CA -1.124 62.082 63.100 0.176 0.000 0.795 301 P CB -0.132 31.673 31.700 0.175 0.000 1.101 302 P HA 0.000 nan 4.420 nan 0.000 0.216 302 P CA 0.000 63.217 63.100 0.196 0.000 0.800 302 P CB 0.000 31.784 31.700 0.140 0.000 0.726