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 1g4k_1_A DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPP 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 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.830 175.800 0.050 0.000 0.967 83 F CA 0.000 58.038 58.000 0.064 0.000 1.383 83 F CB 0.000 39.043 39.000 0.072 0.000 1.145 84 R N 0.164 120.833 120.500 0.281 0.000 2.837 84 R HA 0.806 5.147 4.340 0.001 0.000 0.271 84 R C -0.985 175.448 176.300 0.221 0.000 0.993 84 R CA -0.685 55.523 56.100 0.180 0.000 0.931 84 R CB 2.579 32.972 30.300 0.155 0.000 1.206 84 R HN 0.971 nan 8.270 nan 0.000 0.474 85 T N -1.725 112.911 114.554 0.136 0.000 2.919 85 T HA 0.566 4.917 4.350 0.001 0.000 0.282 85 T C -0.075 174.569 174.700 -0.093 0.000 1.020 85 T CA -0.669 61.467 62.100 0.060 0.000 0.994 85 T CB 0.608 69.543 68.868 0.112 0.000 1.180 85 T HN 0.188 nan 8.240 nan 0.000 0.566 86 F N 1.139 121.072 119.950 -0.028 0.000 2.378 86 F HA 0.457 4.985 4.527 0.001 0.000 0.319 86 F C -1.992 173.721 175.800 -0.144 0.000 1.155 86 F CA -2.236 55.661 58.000 -0.170 0.000 1.157 86 F CB -0.057 38.825 39.000 -0.197 0.000 1.252 86 F HN 0.322 nan 8.300 nan 0.000 0.550 87 P HA 0.106 nan 4.420 nan 0.000 0.261 87 P C 0.508 177.801 177.300 -0.011 0.000 1.183 87 P CA 1.249 64.334 63.100 -0.025 0.000 0.761 87 P CB 0.213 31.878 31.700 -0.059 0.000 0.785 88 G N 3.945 112.736 108.800 -0.014 0.000 2.205 88 G HA2 -0.329 3.632 3.960 0.001 0.000 0.261 88 G HA3 -0.329 3.632 3.960 0.001 0.000 0.261 88 G C 0.548 175.439 174.900 -0.014 0.000 0.980 88 G CA -0.029 45.058 45.100 -0.021 0.000 0.632 88 G HN 0.634 nan 8.290 nan 0.000 0.533 89 I N 0.024 120.601 120.570 0.012 0.000 6.992 89 I HA -0.163 4.008 4.170 0.001 0.000 0.126 89 I C -1.274 174.827 176.117 -0.027 0.000 1.809 89 I CA 0.373 61.682 61.300 0.014 0.000 2.121 89 I CB -1.628 36.373 38.000 0.002 0.000 3.531 89 I HN 0.350 nan 8.210 nan 0.000 0.194 90 P HA 0.268 nan 4.420 nan 0.000 0.271 90 P C -0.478 176.735 177.300 -0.145 0.000 1.216 90 P CA 0.279 63.304 63.100 -0.126 0.000 0.776 90 P CB 1.111 32.693 31.700 -0.196 0.000 0.881 91 K N 1.086 121.386 120.400 -0.167 0.000 2.555 91 K HA 0.419 4.740 4.320 0.001 0.000 0.279 91 K C -1.130 175.429 176.600 -0.069 0.000 0.986 91 K CA -1.067 55.150 56.287 -0.117 0.000 0.880 91 K CB 0.769 33.191 32.500 -0.129 0.000 1.474 91 K HN 0.210 nan 8.250 nan 0.000 0.433 92 W N 1.108 122.565 121.300 0.262 0.000 2.181 92 W HA 0.179 4.840 4.660 0.001 0.000 0.335 92 W C 0.915 177.535 176.519 0.167 0.000 1.310 92 W CA -0.551 56.891 57.345 0.163 0.000 1.226 92 W CB 0.446 29.960 29.460 0.090 0.000 1.155 92 W HN 0.266 nan 8.180 nan 0.000 0.565 93 R N 3.134 123.838 120.500 0.340 0.000 2.978 93 R HA 0.131 4.472 4.340 0.001 0.000 0.298 93 R C -0.571 175.837 176.300 0.180 0.000 1.296 93 R CA -0.123 56.102 56.100 0.207 0.000 1.181 93 R CB -0.879 29.499 30.300 0.129 0.000 1.348 93 R HN 0.596 nan 8.270 nan 0.000 0.585 94 K N -3.269 117.254 120.400 0.205 0.000 2.625 94 K HA 0.181 4.502 4.320 0.001 0.000 0.284 94 K C 0.132 176.754 176.600 0.036 0.000 0.984 94 K CA -0.622 55.724 56.287 0.099 0.000 0.865 94 K CB 0.716 33.251 32.500 0.057 0.000 1.468 94 K HN -0.108 nan 8.250 nan 0.000 0.407 95 T N -3.321 111.222 114.554 -0.018 0.000 3.014 95 T HA 0.030 4.381 4.350 0.001 0.000 0.250 95 T C 0.312 174.906 174.700 -0.175 0.000 1.060 95 T CA 0.279 62.307 62.100 -0.119 0.000 1.040 95 T CB -0.340 68.491 68.868 -0.062 0.000 0.971 95 T HN 0.674 nan 8.240 nan 0.000 0.497 96 H N 0.978 119.915 119.070 -0.222 0.000 2.690 96 H HA 0.518 5.075 4.556 0.001 0.000 0.289 96 H C -1.223 173.930 175.328 -0.291 0.000 1.089 96 H CA -1.065 54.840 56.048 -0.239 0.000 1.299 96 H CB 0.204 29.885 29.762 -0.136 0.000 1.405 96 H HN 0.024 nan 8.280 nan 0.000 0.463 97 L N 4.207 125.189 121.223 -0.400 0.000 2.334 97 L HA 0.316 4.657 4.340 0.001 0.000 0.272 97 L C 0.547 177.249 176.870 -0.279 0.000 1.020 97 L CA -0.595 53.941 54.840 -0.506 0.000 0.812 97 L CB 1.856 43.515 42.059 -0.666 0.000 1.264 97 L HN 0.738 nan 8.230 nan 0.000 0.439 98 T N -0.898 113.508 114.554 -0.248 0.000 2.940 98 T HA 0.788 5.139 4.350 0.001 0.000 0.288 98 T C -0.754 173.987 174.700 0.069 0.000 1.033 98 T CA -0.603 61.444 62.100 -0.090 0.000 1.033 98 T CB 1.734 70.495 68.868 -0.179 0.000 1.079 98 T HN 0.471 nan 8.240 nan 0.000 0.496 99 Y N -0.762 119.502 120.300 -0.060 0.000 2.562 99 Y HA 0.817 5.368 4.550 0.001 0.000 0.345 99 Y C -0.740 175.100 175.900 -0.100 0.000 1.045 99 Y CA -1.498 56.567 58.100 -0.057 0.000 1.028 99 Y CB 1.829 40.265 38.460 -0.040 0.000 1.297 99 Y HN 0.960 nan 8.280 nan 0.000 0.463 100 R N 3.451 123.923 120.500 -0.047 0.000 2.574 100 R HA 0.601 4.942 4.340 0.001 0.000 0.288 100 R C -1.964 174.305 176.300 -0.053 0.000 1.004 100 R CA -0.796 55.197 56.100 -0.179 0.000 0.895 100 R CB 1.567 31.794 30.300 -0.122 0.000 1.191 100 R HN 0.979 nan 8.270 nan 0.000 0.444 101 I N 5.712 126.218 120.570 -0.106 0.000 2.269 101 I HA 0.087 4.258 4.170 0.001 0.000 0.293 101 I C 1.240 177.283 176.117 -0.125 0.000 1.106 101 I CA -0.357 60.865 61.300 -0.129 0.000 1.248 101 I CB 1.606 39.477 38.000 -0.214 0.000 1.444 101 I HN 0.543 nan 8.210 nan 0.000 0.497 102 V N 5.461 125.339 119.914 -0.061 0.000 2.427 102 V HA -0.169 3.952 4.120 0.001 0.000 0.248 102 V C 0.658 176.771 176.094 0.030 0.000 1.051 102 V CA 1.501 63.803 62.300 0.003 0.000 1.048 102 V CB -1.076 30.765 31.823 0.031 0.000 0.666 102 V HN 0.990 nan 8.190 nan 0.000 0.456 103 N N -2.324 116.367 118.700 -0.015 0.000 3.106 103 N HA 0.340 5.080 4.740 0.001 0.000 0.253 103 N C -1.564 173.927 175.510 -0.032 0.000 1.506 103 N CA -0.915 52.183 53.050 0.081 0.000 0.876 103 N CB 1.240 39.810 38.487 0.140 0.000 1.452 103 N HN 0.022 nan 8.380 nan 0.000 0.542 104 Y N -1.236 119.103 120.300 0.065 0.000 2.477 104 Y HA 0.520 5.071 4.550 0.001 0.000 0.347 104 Y C 0.563 176.199 175.900 -0.440 0.000 0.981 104 Y CA -0.818 57.177 58.100 -0.174 0.000 1.033 104 Y CB 2.410 40.801 38.460 -0.115 0.000 1.245 104 Y HN 0.653 nan 8.280 nan 0.000 0.455 105 T N 2.997 116.999 114.554 -0.920 0.000 2.918 105 T HA 0.140 4.491 4.350 0.001 0.000 0.302 105 T C -1.816 172.735 174.700 -0.248 0.000 1.045 105 T CA -1.341 60.349 62.100 -0.684 0.000 1.114 105 T CB 0.716 69.045 68.868 -0.899 0.000 0.965 105 T HN 0.457 nan 8.240 nan 0.000 0.540 106 P HA 0.057 nan 4.420 nan 0.000 0.223 106 P C 0.675 177.952 177.300 -0.039 0.000 1.151 106 P CA 0.449 63.518 63.100 -0.052 0.000 0.787 106 P CB 0.167 31.855 31.700 -0.019 0.000 0.788 107 D N -1.373 119.012 120.400 -0.024 0.000 2.310 107 D HA -0.014 4.627 4.640 0.001 0.000 0.212 107 D C 0.535 176.843 176.300 0.014 0.000 0.965 107 D CA 1.123 55.133 54.000 0.017 0.000 0.879 107 D CB -0.002 40.855 40.800 0.095 0.000 0.921 107 D HN 0.103 nan 8.370 nan 0.000 0.510 108 L N -0.727 120.488 121.223 -0.013 0.000 2.409 108 L HA 0.424 4.765 4.340 0.001 0.000 0.255 108 L C -2.332 174.522 176.870 -0.027 0.000 1.027 108 L CA -2.397 52.441 54.840 -0.003 0.000 0.834 108 L CB 1.656 43.727 42.059 0.020 0.000 1.426 108 L HN -0.321 nan 8.230 nan 0.000 0.411 109 P HA 0.254 nan 4.420 nan 0.000 0.271 109 P C 0.218 177.478 177.300 -0.066 0.000 1.218 109 P CA -0.324 62.743 63.100 -0.055 0.000 0.780 109 P CB 0.625 32.301 31.700 -0.040 0.000 0.901 110 K N 1.124 121.421 120.400 -0.172 0.000 2.074 110 K HA -0.185 4.135 4.320 0.001 0.000 0.209 110 K C 1.091 177.659 176.600 -0.053 0.000 1.048 110 K CA 1.690 57.797 56.287 -0.299 0.000 0.926 110 K CB -0.433 31.636 32.500 -0.719 0.000 0.713 110 K HN 0.469 nan 8.250 nan 0.000 0.444 111 D N 0.674 121.044 120.400 -0.050 0.000 2.178 111 D HA -0.118 4.522 4.640 0.001 0.000 0.201 111 D C 1.804 178.127 176.300 0.039 0.000 0.980 111 D CA 1.196 55.203 54.000 0.011 0.000 0.842 111 D CB -0.112 40.684 40.800 -0.006 0.000 0.948 111 D HN 0.229 nan 8.370 nan 0.000 0.472 112 A N 0.320 123.156 122.820 0.027 0.000 1.898 112 A HA -0.105 4.216 4.320 0.001 0.000 0.216 112 A C 2.499 180.119 177.584 0.061 0.000 1.181 112 A CA 0.947 53.005 52.037 0.036 0.000 0.620 112 A CB -0.638 18.377 19.000 0.025 0.000 0.819 112 A HN 0.141 nan 8.150 nan 0.000 0.442 113 V N 0.612 120.584 119.914 0.096 0.000 2.343 113 V HA -0.239 3.882 4.120 0.001 0.000 0.247 113 V C 2.162 178.328 176.094 0.121 0.000 1.051 113 V CA 2.371 64.740 62.300 0.114 0.000 1.036 113 V CB -0.778 31.182 31.823 0.228 0.000 0.654 113 V HN 0.489 nan 8.190 nan 0.000 0.451 114 D N -0.475 120.036 120.400 0.186 0.000 2.117 114 D HA -0.139 4.501 4.640 0.001 0.000 0.197 114 D C 2.418 178.777 176.300 0.098 0.000 0.987 114 D CA 1.696 55.798 54.000 0.169 0.000 0.829 114 D CB -0.356 40.559 40.800 0.192 0.000 0.961 114 D HN 0.393 nan 8.370 nan 0.000 0.460 115 S N -0.024 115.720 115.700 0.074 0.000 2.359 115 S HA -0.177 4.294 4.470 0.001 0.000 0.224 115 S C 2.045 176.665 174.600 0.033 0.000 1.035 115 S CA 1.681 59.905 58.200 0.041 0.000 1.018 115 S CB -0.248 62.965 63.200 0.021 0.000 0.876 115 S HN 0.238 nan 8.310 nan 0.000 0.448 116 A N 0.640 123.488 122.820 0.047 0.000 1.933 116 A HA 0.016 4.337 4.320 0.001 0.000 0.218 116 A C 2.363 180.001 177.584 0.089 0.000 1.175 116 A CA 1.750 53.846 52.037 0.097 0.000 0.628 116 A CB -0.979 18.074 19.000 0.089 0.000 0.814 116 A HN 0.466 nan 8.150 nan 0.000 0.444 117 V N 0.091 119.998 119.914 -0.013 0.000 2.307 117 V HA -0.262 3.858 4.120 0.001 0.000 0.245 117 V C 2.407 178.426 176.094 -0.125 0.000 1.045 117 V CA 2.296 64.532 62.300 -0.107 0.000 1.024 117 V CB -0.888 30.859 31.823 -0.127 0.000 0.651 117 V HN 0.661 nan 8.190 nan 0.000 0.449 118 E N 0.005 120.174 120.200 -0.052 0.000 2.085 118 E HA -0.291 4.060 4.350 0.001 0.000 0.194 118 E C 2.282 178.870 176.600 -0.020 0.000 0.994 118 E CA 1.509 57.880 56.400 -0.048 0.000 0.801 118 E CB -0.206 29.518 29.700 0.041 0.000 0.743 118 E HN 0.483 nan 8.360 nan 0.000 0.453 119 K N 0.563 120.987 120.400 0.040 0.000 2.057 119 K HA -0.124 4.197 4.320 0.001 0.000 0.207 119 K C 2.152 178.899 176.600 0.245 0.000 1.049 119 K CA 1.064 57.407 56.287 0.093 0.000 0.931 119 K CB -0.080 32.397 32.500 -0.038 0.000 0.714 119 K HN 0.098 nan 8.250 nan 0.000 0.440 120 A N 1.087 124.043 122.820 0.226 0.000 1.933 120 A HA -0.111 4.210 4.320 0.001 0.000 0.218 120 A C 2.054 179.631 177.584 -0.011 0.000 1.175 120 A CA 1.146 53.202 52.037 0.033 0.000 0.628 120 A CB -0.453 18.475 19.000 -0.120 0.000 0.814 120 A HN 0.279 nan 8.150 nan 0.000 0.444 121 L N -0.809 120.317 121.223 -0.161 0.000 2.072 121 L HA -0.137 4.204 4.340 0.001 0.000 0.205 121 L C 2.575 179.413 176.870 -0.053 0.000 1.079 121 L CA 1.743 56.353 54.840 -0.384 0.000 0.752 121 L CB -0.377 41.189 42.059 -0.822 0.000 0.906 121 L HN 0.421 nan 8.230 nan 0.000 0.436 122 K N 0.205 120.614 120.400 0.016 0.000 2.152 122 K HA -0.168 4.153 4.320 0.001 0.000 0.206 122 K C 2.010 178.667 176.600 0.095 0.000 1.048 122 K CA 1.198 57.544 56.287 0.099 0.000 0.933 122 K CB -0.003 32.541 32.500 0.073 0.000 0.721 122 K HN 0.059 nan 8.250 nan 0.000 0.447 123 V N 0.251 120.189 119.914 0.040 0.000 2.324 123 V HA -0.269 3.852 4.120 0.001 0.000 0.250 123 V C 1.686 177.674 176.094 -0.176 0.000 1.060 123 V CA 2.170 64.421 62.300 -0.083 0.000 1.042 123 V CB -0.513 31.208 31.823 -0.169 0.000 0.650 123 V HN 0.483 nan 8.190 nan 0.000 0.450 124 W N -0.453 120.926 121.300 0.131 0.000 2.494 124 W HA 0.057 4.717 4.660 0.001 0.000 0.286 124 W C 2.444 179.080 176.519 0.195 0.000 1.218 124 W CA 0.483 57.923 57.345 0.158 0.000 1.313 124 W CB -0.264 29.301 29.460 0.175 0.000 1.105 124 W HN 0.135 nan 8.180 nan 0.000 0.561 125 E N 0.913 121.390 120.200 0.462 0.000 2.085 125 E HA -0.239 4.111 4.350 0.001 0.000 0.194 125 E C 1.691 178.401 176.600 0.183 0.000 0.994 125 E CA 1.552 58.147 56.400 0.325 0.000 0.801 125 E CB -0.132 29.756 29.700 0.314 0.000 0.743 125 E HN 0.399 nan 8.360 nan 0.000 0.453 126 E N -0.231 120.057 120.200 0.146 0.000 2.265 126 E HA -0.145 4.206 4.350 0.001 0.000 0.196 126 E C 1.611 178.263 176.600 0.086 0.000 0.996 126 E CA 1.230 57.685 56.400 0.091 0.000 0.832 126 E CB 0.227 29.963 29.700 0.060 0.000 0.756 126 E HN 0.226 nan 8.360 nan 0.000 0.491 127 V N -1.941 118.042 119.914 0.115 0.000 3.214 127 V HA 0.228 4.349 4.120 0.001 0.000 0.330 127 V C 0.322 176.496 176.094 0.134 0.000 1.403 127 V CA 0.117 62.480 62.300 0.106 0.000 1.143 127 V CB -0.214 31.665 31.823 0.093 0.000 1.098 127 V HN 0.100 nan 8.190 nan 0.000 0.463 128 T N -3.696 110.941 114.554 0.139 0.000 2.696 128 T HA 0.615 4.966 4.350 0.001 0.000 0.291 128 T C -2.736 172.007 174.700 0.073 0.000 1.095 128 T CA -1.221 60.957 62.100 0.130 0.000 1.026 128 T CB 1.571 70.536 68.868 0.160 0.000 1.390 128 T HN -0.006 nan 8.240 nan 0.000 0.513 129 P HA 0.282 nan 4.420 nan 0.000 0.245 129 P C 0.252 177.515 177.300 -0.063 0.000 1.206 129 P CA -0.070 63.034 63.100 0.008 0.000 0.781 129 P CB -0.146 31.568 31.700 0.024 0.000 0.994 130 L N 0.294 121.442 121.223 -0.124 0.000 2.483 130 L HA 0.142 4.483 4.340 0.001 0.000 0.276 130 L C 0.804 177.484 176.870 -0.316 0.000 1.213 130 L CA 0.544 55.187 54.840 -0.328 0.000 0.843 130 L CB -0.172 41.580 42.059 -0.512 0.000 1.107 130 L HN 0.040 nan 8.230 nan 0.000 0.487 131 T N -0.940 113.364 114.554 -0.417 0.000 2.886 131 T HA 0.624 4.975 4.350 0.001 0.000 0.292 131 T C -0.751 173.734 174.700 -0.357 0.000 1.012 131 T CA -0.689 61.264 62.100 -0.246 0.000 0.982 131 T CB 1.168 69.969 68.868 -0.112 0.000 1.018 131 T HN 0.151 nan 8.240 nan 0.000 0.451 132 F N 1.214 121.219 119.950 0.092 0.000 2.458 132 F HA 0.661 5.189 4.527 0.002 0.000 0.336 132 F C 0.668 176.619 175.800 0.251 0.000 1.114 132 F CA -0.699 57.385 58.000 0.141 0.000 0.987 132 F CB 2.283 41.316 39.000 0.055 0.000 1.130 132 F HN 0.571 nan 8.300 nan 0.000 0.458 133 S N 2.605 118.533 115.700 0.380 0.000 2.473 133 S HA 0.467 4.938 4.470 0.001 0.000 0.307 133 S C -0.471 174.095 174.600 -0.056 0.000 1.094 133 S CA -0.826 57.507 58.200 0.223 0.000 1.070 133 S CB 1.540 64.898 63.200 0.264 0.000 1.019 133 S HN 0.589 nan 8.310 nan 0.000 0.480 134 R N 2.720 123.063 120.500 -0.262 0.000 2.298 134 R HA 0.400 4.741 4.340 0.001 0.000 0.310 134 R C -1.198 174.743 176.300 -0.599 0.000 1.068 134 R CA -0.435 55.137 56.100 -0.880 0.000 0.957 134 R CB 0.184 30.005 30.300 -0.799 0.000 1.003 134 R HN 0.356 nan 8.270 nan 0.000 0.454 135 L N 4.663 125.515 121.223 -0.619 0.000 2.344 135 L HA 0.288 4.629 4.340 0.001 0.000 0.272 135 L C -0.198 176.346 176.870 -0.544 0.000 1.035 135 L CA -0.193 54.416 54.840 -0.386 0.000 0.807 135 L CB 1.264 43.194 42.059 -0.216 0.000 1.237 135 L HN 0.701 nan 8.230 nan 0.000 0.442 136 Y N -0.180 120.076 120.300 -0.072 0.000 2.481 136 Y HA 0.265 4.816 4.550 0.001 0.000 0.247 136 Y C 0.244 176.135 175.900 -0.015 0.000 1.151 136 Y CA -0.396 57.683 58.100 -0.034 0.000 1.238 136 Y CB 0.553 39.002 38.460 -0.018 0.000 1.179 136 Y HN 0.665 nan 8.280 nan 0.000 0.524 137 E N -2.029 118.213 120.200 0.070 0.000 2.429 137 E HA 0.589 4.940 4.350 0.001 0.000 0.280 137 E C 0.071 176.680 176.600 0.014 0.000 1.068 137 E CA -0.590 55.839 56.400 0.048 0.000 0.837 137 E CB 0.986 30.723 29.700 0.062 0.000 1.357 137 E HN 0.122 nan 8.360 nan 0.000 0.455 138 G N 0.490 109.298 108.800 0.014 0.000 2.741 138 G HA2 -0.161 3.800 3.960 0.001 0.000 0.222 138 G HA3 -0.161 3.800 3.960 0.001 0.000 0.222 138 G C -0.852 174.045 174.900 -0.004 0.000 1.364 138 G CA -0.140 44.963 45.100 0.004 0.000 0.866 138 G HN 0.648 nan 8.290 nan 0.000 0.555 139 E N 0.891 121.088 120.200 -0.006 0.000 2.046 139 E HA 0.530 4.881 4.350 0.001 0.000 0.279 139 E C 0.758 177.348 176.600 -0.017 0.000 0.989 139 E CA 0.310 56.708 56.400 -0.002 0.000 0.798 139 E CB 0.973 30.677 29.700 0.007 0.000 1.086 139 E HN 0.910 nan 8.360 nan 0.000 0.399 140 A N 3.595 126.402 122.820 -0.022 0.000 2.257 140 A HA 0.150 4.471 4.320 0.001 0.000 0.289 140 A C 0.921 178.496 177.584 -0.015 0.000 1.095 140 A CA -0.435 51.575 52.037 -0.044 0.000 0.836 140 A CB 0.515 19.480 19.000 -0.057 0.000 1.111 140 A HN 0.561 nan 8.150 nan 0.000 0.497 141 D N -0.061 120.296 120.400 -0.072 0.000 2.092 141 D HA -0.103 4.538 4.640 0.001 0.000 0.193 141 D C 0.306 176.653 176.300 0.079 0.000 0.994 141 D CA 1.745 55.702 54.000 -0.073 0.000 0.828 141 D CB -0.118 40.383 40.800 -0.499 0.000 0.963 141 D HN 0.494 nan 8.370 nan 0.000 0.450 142 I N 1.794 122.403 120.570 0.065 0.000 2.337 142 I HA 0.100 4.271 4.170 0.001 0.000 0.285 142 I C -0.138 176.062 176.117 0.138 0.000 1.041 142 I CA -0.354 61.036 61.300 0.149 0.000 1.199 142 I CB 1.111 39.200 38.000 0.147 0.000 1.370 142 I HN -0.259 nan 8.210 nan 0.000 0.470 143 M N 7.273 126.954 119.600 0.136 0.000 2.084 143 M HA 0.433 4.914 4.480 0.001 0.000 0.351 143 M C -0.334 176.063 176.300 0.162 0.000 1.240 143 M CA -0.171 55.203 55.300 0.123 0.000 1.083 143 M CB 0.858 33.531 32.600 0.121 0.000 1.593 143 M HN 0.400 nan 8.290 nan 0.000 0.463 144 I N 3.144 123.785 120.570 0.119 0.000 2.359 144 I HA 0.402 4.573 4.170 0.001 0.000 0.294 144 I C 0.159 176.296 176.117 0.033 0.000 0.987 144 I CA -0.139 61.225 61.300 0.106 0.000 1.225 144 I CB 1.528 39.534 38.000 0.011 0.000 1.366 144 I HN 0.744 nan 8.210 nan 0.000 0.466 145 S N 4.879 120.611 115.700 0.052 0.000 2.570 145 S HA 0.667 5.138 4.470 0.001 0.000 0.270 145 S C -1.095 173.444 174.600 -0.101 0.000 1.149 145 S CA -0.873 57.327 58.200 -0.001 0.000 0.837 145 S CB 1.534 64.766 63.200 0.052 0.000 1.124 145 S HN 0.273 nan 8.310 nan 0.000 0.465 146 F N 0.835 120.811 119.950 0.045 0.000 2.458 146 F HA 0.880 5.408 4.527 0.001 0.000 0.336 146 F C 0.575 176.406 175.800 0.051 0.000 1.114 146 F CA -0.051 57.983 58.000 0.056 0.000 0.987 146 F CB 2.102 41.097 39.000 -0.008 0.000 1.130 146 F HN 1.122 nan 8.300 nan 0.000 0.458 147 A N 1.586 124.537 122.820 0.218 0.000 2.599 147 A HA 0.857 5.178 4.320 0.001 0.000 0.290 147 A C -1.457 176.257 177.584 0.217 0.000 1.101 147 A CA -0.749 51.381 52.037 0.156 0.000 0.674 147 A CB 1.365 20.380 19.000 0.024 0.000 1.277 147 A HN 0.894 nan 8.150 nan 0.000 0.419 148 V N -1.494 118.554 119.914 0.223 0.000 2.960 148 V HA 0.865 4.986 4.120 0.001 0.000 0.315 148 V C 0.748 177.035 176.094 0.322 0.000 1.087 148 V CA -0.894 61.565 62.300 0.264 0.000 0.982 148 V CB 1.321 33.246 31.823 0.169 0.000 1.039 148 V HN 1.323 nan 8.190 nan 0.000 0.437 149 R N -0.080 120.629 120.500 0.349 0.000 3.657 149 R HA -0.258 4.083 4.340 0.001 0.000 0.533 149 R C 0.396 176.889 176.300 0.322 0.000 0.241 149 R CA 1.671 57.946 56.100 0.291 0.000 1.659 149 R CB -1.371 29.036 30.300 0.178 0.000 0.920 149 R HN 1.081 nan 8.270 nan 0.000 0.599 150 E N 3.004 123.308 120.200 0.173 0.000 2.366 150 E HA 0.006 4.357 4.350 0.001 0.000 0.266 150 E C 0.604 177.269 176.600 0.108 0.000 1.015 150 E CA 0.570 57.011 56.400 0.067 0.000 0.906 150 E CB 0.185 29.892 29.700 0.011 0.000 0.979 150 E HN 0.546 nan 8.360 nan 0.000 0.443 151 H N 2.708 121.760 119.070 -0.030 0.000 2.985 151 H HA 0.314 4.871 4.556 0.001 0.000 0.246 151 H C 0.671 175.951 175.328 -0.079 0.000 1.181 151 H CA 0.093 56.114 56.048 -0.043 0.000 0.972 151 H CB 0.252 29.988 29.762 -0.043 0.000 2.016 151 H HN 0.641 nan 8.280 nan 0.000 0.672 152 G N 1.594 110.246 108.800 -0.248 0.000 2.138 152 G HA2 -0.226 3.735 3.960 0.001 0.000 0.193 152 G HA3 -0.226 3.735 3.960 0.001 0.000 0.193 152 G C -0.585 174.151 174.900 -0.272 0.000 0.998 152 G CA 0.128 45.099 45.100 -0.213 0.000 0.668 152 G HN 0.740 nan 8.290 nan 0.000 0.516 153 D N -1.550 118.629 120.400 -0.367 0.000 2.714 153 D HA 0.636 5.277 4.640 0.001 0.000 0.278 153 D C 0.549 176.606 176.300 -0.406 0.000 1.102 153 D CA -1.408 52.412 54.000 -0.300 0.000 1.108 153 D CB -0.086 40.750 40.800 0.060 0.000 1.444 153 D HN -0.096 nan 8.370 nan 0.000 0.568 154 F N -1.492 118.331 119.950 -0.212 0.000 2.804 154 F HA 0.190 4.718 4.527 0.001 0.000 0.303 154 F C -0.053 175.290 175.800 -0.762 0.000 1.154 154 F CA 0.070 57.764 58.000 -0.510 0.000 1.401 154 F CB 0.003 38.598 39.000 -0.674 0.000 1.106 154 F HN 0.136 nan 8.300 nan 0.000 0.568 155 Y N -0.141 120.163 120.300 0.007 0.000 2.705 155 Y HA 0.352 4.903 4.550 0.001 0.000 0.355 155 Y C -2.521 173.389 175.900 0.016 0.000 1.039 155 Y CA -3.637 54.474 58.100 0.019 0.000 1.233 155 Y CB -0.101 38.322 38.460 -0.063 0.000 1.103 155 Y HN -0.157 nan 8.280 nan 0.000 0.624 156 P HA -0.050 nan 4.420 nan 0.000 0.266 156 P C -0.069 177.366 177.300 0.225 0.000 1.193 156 P CA 0.246 63.396 63.100 0.083 0.000 0.770 156 P CB 0.701 32.452 31.700 0.085 0.000 0.836 157 F N 1.527 121.708 119.950 0.386 0.000 2.299 157 F HA 0.176 4.704 4.527 0.001 0.000 0.293 157 F C 1.538 177.433 175.800 0.157 0.000 1.252 157 F CA 0.428 58.563 58.000 0.226 0.000 1.160 157 F CB -0.006 39.063 39.000 0.116 0.000 1.405 157 F HN 0.356 nan 8.300 nan 0.000 0.517 158 D N -1.609 118.999 120.400 0.346 0.000 2.712 158 D HA 0.378 5.019 4.640 0.001 0.000 0.300 158 D C 0.431 176.802 176.300 0.118 0.000 1.521 158 D CA 0.283 54.400 54.000 0.196 0.000 0.790 158 D CB -0.019 40.891 40.800 0.183 0.000 1.155 158 D HN 0.798 nan 8.370 nan 0.000 0.456 159 G N 0.791 109.654 108.800 0.105 0.000 2.741 159 G HA2 -0.179 3.782 3.960 0.001 0.000 0.222 159 G HA3 -0.179 3.782 3.960 0.001 0.000 0.222 159 G C -2.637 172.258 174.900 -0.008 0.000 1.364 159 G CA -0.821 44.306 45.100 0.046 0.000 0.866 159 G HN 0.230 nan 8.290 nan 0.000 0.555 160 P HA 0.409 nan 4.420 nan 0.000 0.265 160 P C 0.953 178.203 177.300 -0.084 0.000 1.187 160 P CA 2.209 65.259 63.100 -0.084 0.000 0.766 160 P CB 0.500 32.160 31.700 -0.068 0.000 0.820 161 G N 2.072 110.792 108.800 -0.133 0.000 2.693 161 G HA2 -0.230 3.731 3.960 0.001 0.000 0.226 161 G HA3 -0.230 3.731 3.960 0.001 0.000 0.226 161 G C 0.331 175.188 174.900 -0.072 0.000 1.354 161 G CA 0.117 45.152 45.100 -0.107 0.000 0.873 161 G HN 0.757 nan 8.290 nan 0.000 0.562 162 N N -2.350 116.327 118.700 -0.038 0.000 1.156 162 N HA -0.260 4.481 4.740 0.001 0.000 0.125 162 N C 0.742 176.255 175.510 0.006 0.000 0.726 162 N CA 2.293 55.343 53.050 0.001 0.000 0.887 162 N CB -1.249 37.260 38.487 0.037 0.000 1.163 162 N HN 1.800 nan 8.380 nan 0.000 0.564 163 V N 2.351 122.305 119.914 0.067 0.000 2.540 163 V HA -0.006 4.115 4.120 0.001 0.000 0.297 163 V C 1.631 177.716 176.094 -0.015 0.000 1.024 163 V CA 0.588 62.946 62.300 0.097 0.000 1.105 163 V CB 0.222 32.200 31.823 0.258 0.000 0.938 163 V HN 0.411 nan 8.190 nan 0.000 0.482 164 L N 4.065 125.257 121.223 -0.051 0.000 2.298 164 L HA 0.478 4.819 4.340 0.001 0.000 0.209 164 L C 0.893 177.705 176.870 -0.096 0.000 1.084 164 L CA 1.074 55.851 54.840 -0.105 0.000 0.816 164 L CB -0.099 41.915 42.059 -0.075 0.000 0.967 164 L HN 0.815 nan 8.230 nan 0.000 0.460 165 A N -1.138 121.619 122.820 -0.105 0.000 2.515 165 A HA 0.610 4.930 4.320 0.001 0.000 0.292 165 A C -1.542 176.051 177.584 0.015 0.000 1.065 165 A CA -0.606 51.289 52.037 -0.237 0.000 0.641 165 A CB 0.926 19.628 19.000 -0.496 0.000 1.306 165 A HN 0.316 nan 8.150 nan 0.000 0.441 166 H N -1.676 117.427 119.070 0.056 0.000 3.014 166 H HA 0.850 5.406 4.556 0.001 0.000 0.337 166 H C -0.727 174.481 175.328 -0.199 0.000 1.320 166 H CA -0.623 55.410 56.048 -0.026 0.000 1.128 166 H CB 1.393 31.107 29.762 -0.079 0.000 1.862 166 H HN 1.844 nan 8.280 nan 0.000 0.536 167 A N 1.073 123.848 122.820 -0.074 0.000 2.587 167 A HA 0.588 4.909 4.320 0.001 0.000 0.293 167 A C -2.196 175.136 177.584 -0.420 0.000 1.087 167 A CA -0.783 51.165 52.037 -0.148 0.000 0.692 167 A CB 1.679 20.703 19.000 0.040 0.000 1.291 167 A HN 0.520 nan 8.150 nan 0.000 0.407 168 Y N 0.587 120.774 120.300 -0.188 0.000 2.420 168 Y HA 0.587 5.137 4.550 0.001 0.000 0.334 168 Y C 1.046 176.726 175.900 -0.367 0.000 1.094 168 Y CA 0.305 58.224 58.100 -0.302 0.000 1.126 168 Y CB 1.721 40.035 38.460 -0.244 0.000 1.217 168 Y HN 0.972 nan 8.280 nan 0.000 0.462 169 A N 3.915 126.385 122.820 -0.585 0.000 2.475 169 A HA 0.275 4.596 4.320 0.001 0.000 0.239 169 A C -2.466 174.831 177.584 -0.478 0.000 1.087 169 A CA -1.144 50.465 52.037 -0.712 0.000 0.779 169 A CB -0.571 17.705 19.000 -1.205 0.000 1.036 169 A HN 0.515 nan 8.150 nan 0.000 0.506 170 P HA 0.397 nan 4.420 nan 0.000 0.267 170 P C 0.453 177.244 177.300 -0.847 0.000 1.201 170 P CA 1.526 63.924 63.100 -1.170 0.000 0.775 170 P CB 0.594 31.463 31.700 -1.384 0.000 0.854 171 G N 1.565 109.805 108.800 -0.934 0.000 2.368 171 G HA2 0.207 4.168 3.960 0.001 0.000 0.302 171 G HA3 0.207 4.168 3.960 0.001 0.000 0.302 171 G C -3.325 171.484 174.900 -0.152 0.000 1.329 171 G CA -0.823 44.042 45.100 -0.392 0.000 0.935 171 G HN 0.381 nan 8.290 nan 0.000 0.590 172 P HA 0.544 nan 4.420 nan 0.000 0.278 172 P C 1.225 178.523 177.300 -0.003 0.000 1.266 172 P CA 1.367 64.483 63.100 0.027 0.000 0.807 172 P CB 1.160 32.868 31.700 0.013 0.000 1.094 173 G N 1.207 110.016 108.800 0.015 0.000 2.629 173 G HA2 -0.387 3.574 3.960 0.001 0.000 0.313 173 G HA3 -0.387 3.574 3.960 0.001 0.000 0.313 173 G C 1.018 175.894 174.900 -0.041 0.000 1.217 173 G CA 0.462 45.552 45.100 -0.016 0.000 0.994 173 G HN 0.572 nan 8.290 nan 0.000 0.549 174 I N 2.295 122.786 120.570 -0.131 0.000 2.567 174 I HA -0.017 4.154 4.170 0.001 0.000 0.257 174 I C 1.130 177.068 176.117 -0.298 0.000 1.184 174 I CA 0.855 61.995 61.300 -0.266 0.000 1.451 174 I CB -0.464 37.247 38.000 -0.481 0.000 1.089 174 I HN 0.496 nan 8.210 nan 0.000 0.441 175 N N 0.799 119.387 118.700 -0.188 0.000 2.407 175 N HA 0.227 4.968 4.740 0.001 0.000 0.250 175 N C 0.930 176.461 175.510 0.034 0.000 1.236 175 N CA 1.171 54.153 53.050 -0.113 0.000 0.879 175 N CB 0.469 38.847 38.487 -0.181 0.000 1.088 175 N HN 0.363 nan 8.380 nan 0.000 0.450 176 G N 0.387 109.239 108.800 0.087 0.000 2.253 176 G HA2 -0.274 3.687 3.960 0.001 0.000 0.251 176 G HA3 -0.274 3.687 3.960 0.001 0.000 0.251 176 G C -0.353 174.702 174.900 0.258 0.000 0.998 176 G CA 0.068 45.354 45.100 0.310 0.000 0.621 176 G HN 0.608 nan 8.290 nan 0.000 0.524 177 D N 0.935 121.444 120.400 0.181 0.000 2.344 177 D HA 0.637 5.278 4.640 0.001 0.000 0.244 177 D C 0.492 176.847 176.300 0.091 0.000 1.134 177 D CA 0.928 55.015 54.000 0.144 0.000 0.930 177 D CB 1.384 42.252 40.800 0.115 0.000 1.175 177 D HN 0.892 nan 8.370 nan 0.000 0.437 178 A N 1.513 124.387 122.820 0.090 0.000 2.343 178 A HA 0.537 4.858 4.320 0.001 0.000 0.308 178 A C -1.126 176.526 177.584 0.113 0.000 1.092 178 A CA -0.642 51.405 52.037 0.017 0.000 0.751 178 A CB 0.649 19.702 19.000 0.089 0.000 1.203 178 A HN 0.669 nan 8.150 nan 0.000 0.452 179 H N 0.668 119.703 119.070 -0.058 0.000 2.538 179 H HA 0.555 5.112 4.556 0.001 0.000 0.353 179 H C -1.597 173.515 175.328 -0.360 0.000 1.109 179 H CA -0.529 55.503 56.048 -0.027 0.000 1.192 179 H CB 1.975 31.835 29.762 0.163 0.000 1.555 179 H HN 0.584 nan 8.280 nan 0.000 0.518 180 F N 1.220 121.067 119.950 -0.173 0.000 2.426 180 F HA 0.090 4.617 4.527 0.001 0.000 0.348 180 F C 0.325 175.931 175.800 -0.323 0.000 1.124 180 F CA -0.948 56.818 58.000 -0.390 0.000 1.008 180 F CB 1.262 39.678 39.000 -0.974 0.000 1.139 180 F HN 0.524 nan 8.300 nan 0.000 0.452 181 D N 2.910 122.981 120.400 -0.549 0.000 2.363 181 D HA -0.054 4.587 4.640 0.001 0.000 0.263 181 D C 0.447 176.834 176.300 0.144 0.000 1.258 181 D CA 0.421 53.991 54.000 -0.718 0.000 0.907 181 D CB 0.500 40.715 40.800 -0.975 0.000 1.107 181 D HN 0.448 nan 8.370 nan 0.000 0.495 182 D N 2.642 123.179 120.400 0.228 0.000 2.323 182 D HA -0.038 4.603 4.640 0.001 0.000 0.239 182 D C 0.229 176.611 176.300 0.136 0.000 1.129 182 D CA 0.059 54.263 54.000 0.339 0.000 0.865 182 D CB 0.330 41.302 40.800 0.288 0.000 0.913 182 D HN 0.399 nan 8.370 nan 0.000 0.517 183 D N -0.046 120.376 120.400 0.037 0.000 2.339 183 D HA -0.007 4.634 4.640 0.001 0.000 0.217 183 D C 0.533 176.757 176.300 -0.127 0.000 1.050 183 D CA 0.237 54.224 54.000 -0.022 0.000 0.856 183 D CB 0.625 41.423 40.800 -0.003 0.000 0.922 183 D HN 0.190 nan 8.370 nan 0.000 0.518 184 E N 0.426 120.485 120.200 -0.235 0.000 2.342 184 E HA 0.185 4.536 4.350 0.001 0.000 0.257 184 E C 0.044 176.319 176.600 -0.541 0.000 1.150 184 E CA -0.370 55.715 56.400 -0.524 0.000 0.926 184 E CB 0.575 29.658 29.700 -1.029 0.000 1.074 184 E HN -0.095 nan 8.360 nan 0.000 0.449 185 Q N 0.756 120.236 119.800 -0.534 0.000 2.398 185 Q HA 0.206 4.547 4.340 0.001 0.000 0.251 185 Q C -1.600 174.148 176.000 -0.419 0.000 0.999 185 Q CA -0.197 55.402 55.803 -0.340 0.000 0.874 185 Q CB 0.297 28.922 28.738 -0.188 0.000 1.215 185 Q HN 0.331 nan 8.270 nan 0.000 0.470 186 W N 2.535 123.822 121.300 -0.021 0.000 2.287 186 W HA 0.461 5.122 4.660 0.002 0.000 0.313 186 W C 0.549 177.066 176.519 -0.003 0.000 1.267 186 W CA -0.395 56.950 57.345 -0.001 0.000 1.201 186 W CB 1.477 30.948 29.460 0.020 0.000 1.196 186 W HN 0.456 nan 8.180 nan 0.000 0.536 187 T N 1.532 116.234 114.554 0.246 0.000 2.907 187 T HA 0.289 4.640 4.350 0.001 0.000 0.290 187 T C 0.507 175.309 174.700 0.170 0.000 1.066 187 T CA -0.766 61.429 62.100 0.159 0.000 1.012 187 T CB 1.523 70.449 68.868 0.096 0.000 1.184 187 T HN 0.497 nan 8.240 nan 0.000 0.522 188 K N 0.710 121.177 120.400 0.111 0.000 2.374 188 K HA 0.177 4.498 4.320 0.001 0.000 0.196 188 K C -0.299 176.345 176.600 0.075 0.000 1.023 188 K CA 0.253 56.593 56.287 0.089 0.000 1.103 188 K CB 0.187 32.718 32.500 0.051 0.000 0.848 188 K HN 0.705 nan 8.250 nan 0.000 0.528 189 D N -2.738 117.711 120.400 0.082 0.000 3.374 189 D HA 0.018 4.659 4.640 0.001 0.000 0.259 189 D C 0.886 177.237 176.300 0.084 0.000 1.376 189 D CA -0.356 53.685 54.000 0.067 0.000 1.030 189 D CB -0.002 40.825 40.800 0.045 0.000 1.281 189 D HN -0.158 nan 8.370 nan 0.000 0.637 190 T N -2.943 111.651 114.554 0.067 0.000 3.057 190 T HA 0.029 4.380 4.350 0.001 0.000 0.254 190 T C 1.731 176.472 174.700 0.067 0.000 1.094 190 T CA 1.078 63.221 62.100 0.073 0.000 1.088 190 T CB -0.851 68.052 68.868 0.058 0.000 0.934 190 T HN 0.579 nan 8.240 nan 0.000 0.497 191 T N -0.791 113.792 114.554 0.049 0.000 3.025 191 T HA 0.280 4.631 4.350 0.001 0.000 0.270 191 T C 1.318 176.030 174.700 0.019 0.000 1.126 191 T CA 0.885 63.004 62.100 0.032 0.000 1.105 191 T CB -0.372 68.509 68.868 0.021 0.000 0.884 191 T HN 0.550 nan 8.240 nan 0.000 0.522 192 G N -0.041 108.774 108.800 0.025 0.000 3.495 192 G HA2 0.487 4.447 3.960 0.001 0.000 0.178 192 G HA3 0.487 4.447 3.960 0.001 0.000 0.178 192 G C -1.017 173.853 174.900 -0.050 0.000 1.262 192 G CA -0.312 44.768 45.100 -0.034 0.000 1.096 192 G HN 0.270 nan 8.290 nan 0.000 0.727 193 T N 2.134 116.599 114.554 -0.147 0.000 2.809 193 T HA 0.372 4.723 4.350 0.001 0.000 0.296 193 T C -0.368 174.388 174.700 0.094 0.000 1.015 193 T CA -0.496 61.456 62.100 -0.248 0.000 0.954 193 T CB 0.912 69.348 68.868 -0.720 0.000 0.950 193 T HN 0.388 nan 8.240 nan 0.000 0.450 194 N N 3.430 122.298 118.700 0.279 0.000 2.452 194 N HA 0.008 4.748 4.740 0.001 0.000 0.266 194 N C 0.938 176.706 175.510 0.431 0.000 1.209 194 N CA -0.273 52.975 53.050 0.330 0.000 0.929 194 N CB 0.836 39.492 38.487 0.282 0.000 1.063 194 N HN 0.421 nan 8.380 nan 0.000 0.472 195 L N 6.774 128.252 121.223 0.424 0.000 2.056 195 L HA -0.041 4.300 4.340 0.001 0.000 0.207 195 L C 1.952 178.893 176.870 0.119 0.000 1.078 195 L CA 1.585 56.584 54.840 0.266 0.000 0.749 195 L CB -1.034 41.069 42.059 0.074 0.000 0.901 195 L HN 0.680 nan 8.230 nan 0.000 0.433 196 F N -0.644 119.317 119.950 0.018 0.000 2.065 196 F HA -0.305 4.223 4.527 0.001 0.000 0.298 196 F C 2.049 177.815 175.800 -0.057 0.000 1.112 196 F CA 1.875 59.839 58.000 -0.060 0.000 1.212 196 F CB -0.401 38.538 39.000 -0.102 0.000 0.975 196 F HN 0.129 nan 8.300 nan 0.000 0.476 197 L N 0.311 121.359 121.223 -0.291 0.000 1.989 197 L HA -0.203 4.138 4.340 0.001 0.000 0.211 197 L C 2.475 179.259 176.870 -0.144 0.000 1.071 197 L CA 1.569 56.179 54.840 -0.384 0.000 0.749 197 L CB -1.169 40.868 42.059 -0.037 0.000 0.890 197 L HN 0.132 nan 8.230 nan 0.000 0.431 198 V N -0.674 119.321 119.914 0.135 0.000 2.358 198 V HA -0.253 3.868 4.120 0.001 0.000 0.246 198 V C 2.652 178.890 176.094 0.240 0.000 1.047 198 V CA 1.456 63.912 62.300 0.259 0.000 1.035 198 V CB -1.092 31.005 31.823 0.457 0.000 0.658 198 V HN 0.520 nan 8.190 nan 0.000 0.452 199 A N 0.045 122.985 122.820 0.200 0.000 1.933 199 A HA -0.128 4.193 4.320 0.001 0.000 0.218 199 A C 2.422 180.041 177.584 0.058 0.000 1.175 199 A CA 2.071 54.240 52.037 0.220 0.000 0.628 199 A CB -0.726 18.254 19.000 -0.034 0.000 0.814 199 A HN 0.565 nan 8.150 nan 0.000 0.444 200 A N -0.913 121.809 122.820 -0.163 0.000 1.902 200 A HA -0.179 4.142 4.320 0.001 0.000 0.217 200 A C 2.010 179.732 177.584 0.230 0.000 1.181 200 A CA 2.071 54.054 52.037 -0.090 0.000 0.623 200 A CB -0.894 17.749 19.000 -0.596 0.000 0.818 200 A HN 0.797 nan 8.150 nan 0.000 0.443 201 H N -0.260 118.848 119.070 0.063 0.000 2.321 201 H HA -0.096 4.461 4.556 0.001 0.000 0.300 201 H C 1.961 177.273 175.328 -0.027 0.000 1.087 201 H CA 1.867 57.964 56.048 0.081 0.000 1.319 201 H CB 0.094 29.894 29.762 0.064 0.000 1.379 201 H HN 0.389 nan 8.280 nan 0.000 0.501 202 E N 0.501 120.781 120.200 0.134 0.000 2.077 202 E HA -0.135 4.216 4.350 0.001 0.000 0.193 202 E C 2.394 178.994 176.600 -0.001 0.000 0.989 202 E CA 0.676 57.121 56.400 0.075 0.000 0.800 202 E CB -0.124 29.589 29.700 0.022 0.000 0.746 202 E HN 0.549 nan 8.360 nan 0.000 0.452 203 I N 0.983 121.558 120.570 0.008 0.000 2.335 203 I HA -0.162 4.009 4.170 0.001 0.000 0.251 203 I C 2.375 178.280 176.117 -0.355 0.000 1.129 203 I CA 1.288 62.532 61.300 -0.093 0.000 1.402 203 I CB -1.676 36.285 38.000 -0.064 0.000 1.069 203 I HN 0.073 nan 8.210 nan 0.000 0.424 204 G N 0.350 108.870 108.800 -0.466 0.000 2.446 204 G HA2 -0.266 3.695 3.960 0.001 0.000 0.217 204 G HA3 -0.266 3.695 3.960 0.001 0.000 0.217 204 G C 1.551 176.240 174.900 -0.352 0.000 1.168 204 G CA 0.702 45.314 45.100 -0.814 0.000 0.771 204 G HN 0.376 nan 8.290 nan 0.000 0.551 205 H N 0.780 119.764 119.070 -0.142 0.000 2.353 205 H HA 0.012 4.569 4.556 0.001 0.000 0.300 205 H C 3.011 178.388 175.328 0.081 0.000 1.090 205 H CA 1.351 57.450 56.048 0.084 0.000 1.327 205 H CB -0.502 29.312 29.762 0.087 0.000 1.383 205 H HN 0.285 nan 8.280 nan 0.000 0.508 206 S N 0.433 116.223 115.700 0.150 0.000 2.442 206 S HA -0.046 4.425 4.470 0.001 0.000 0.236 206 S C 2.158 176.927 174.600 0.281 0.000 1.007 206 S CA 0.597 58.906 58.200 0.180 0.000 0.965 206 S CB -0.077 63.247 63.200 0.206 0.000 0.773 206 S HN 0.283 nan 8.310 nan 0.000 0.504 207 L N -0.059 121.268 121.223 0.172 0.000 2.567 207 L HA 0.292 4.633 4.340 0.001 0.000 0.225 207 L C 1.601 178.620 176.870 0.248 0.000 1.119 207 L CA 0.422 55.429 54.840 0.279 0.000 0.871 207 L CB 0.043 42.136 42.059 0.057 0.000 1.036 207 L HN 0.480 nan 8.230 nan 0.000 0.459 208 G N -0.326 108.594 108.800 0.199 0.000 2.183 208 G HA2 -0.156 3.804 3.960 0.001 0.000 0.168 208 G HA3 -0.156 3.804 3.960 0.001 0.000 0.168 208 G C -0.394 174.692 174.900 0.310 0.000 1.008 208 G CA -0.697 44.568 45.100 0.276 0.000 0.677 208 G HN 0.000 nan 8.290 nan 0.000 0.498 209 L N 0.792 122.128 121.223 0.188 0.000 2.309 209 L HA 0.800 5.141 4.340 0.001 0.000 0.282 209 L C 0.535 177.377 176.870 -0.047 0.000 1.036 209 L CA -1.286 53.573 54.840 0.032 0.000 0.806 209 L CB 0.994 43.015 42.059 -0.063 0.000 1.220 209 L HN 0.169 nan 8.230 nan 0.000 0.429 210 F N 2.127 121.790 119.950 -0.478 0.000 2.390 210 F HA 0.376 4.904 4.527 0.001 0.000 0.314 210 F C 0.458 176.156 175.800 -0.170 0.000 1.012 210 F CA -0.666 56.936 58.000 -0.664 0.000 1.122 210 F CB 0.605 39.047 39.000 -0.930 0.000 1.829 210 F HN 0.437 nan 8.300 nan 0.000 0.557 211 H N 0.351 118.853 119.070 -0.946 0.000 2.646 211 H HA 0.199 4.756 4.556 0.001 0.000 0.325 211 H C -0.346 174.864 175.328 -0.197 0.000 1.075 211 H CA -0.541 55.170 56.048 -0.563 0.000 1.421 211 H CB 1.313 30.576 29.762 -0.832 0.000 1.461 211 H HN 0.329 nan 8.280 nan 0.000 0.525 212 S N 1.760 117.537 115.700 0.127 0.000 2.652 212 S HA 0.395 4.866 4.470 0.001 0.000 0.270 212 S C 1.042 175.767 174.600 0.210 0.000 1.243 212 S CA -0.188 58.117 58.200 0.175 0.000 0.999 212 S CB 1.024 64.367 63.200 0.238 0.000 0.973 212 S HN 0.770 nan 8.310 nan 0.000 0.544 213 A N 2.694 125.627 122.820 0.189 0.000 2.220 213 A HA 0.271 4.592 4.320 0.001 0.000 0.211 213 A C 0.859 178.561 177.584 0.197 0.000 1.176 213 A CA -0.127 52.033 52.037 0.204 0.000 0.834 213 A CB -0.354 18.703 19.000 0.096 0.000 0.868 213 A HN 0.742 nan 8.150 nan 0.000 0.488 214 N N 1.478 120.263 118.700 0.142 0.000 2.405 214 N HA 0.022 4.763 4.740 0.001 0.000 0.260 214 N C 1.392 176.741 175.510 -0.268 0.000 1.152 214 N CA 0.913 53.954 53.050 -0.016 0.000 0.948 214 N CB 1.106 39.613 38.487 0.033 0.000 1.111 214 N HN 0.381 nan 8.380 nan 0.000 0.485 215 T N 0.611 114.805 114.554 -0.599 0.000 2.849 215 T HA -0.100 4.251 4.350 0.001 0.000 0.270 215 T C 0.821 175.194 174.700 -0.544 0.000 1.066 215 T CA 1.096 62.567 62.100 -1.048 0.000 1.130 215 T CB 0.068 68.515 68.868 -0.701 0.000 0.864 215 T HN 0.427 nan 8.240 nan 0.000 0.481 216 E N 1.402 121.439 120.200 -0.271 0.000 2.479 216 E HA 0.431 4.782 4.350 0.001 0.000 0.193 216 E C 0.891 177.475 176.600 -0.027 0.000 1.049 216 E CA 0.140 56.461 56.400 -0.131 0.000 0.870 216 E CB -0.049 29.587 29.700 -0.105 0.000 0.944 216 E HN 0.762 nan 8.360 nan 0.000 0.492 217 A N 1.154 123.989 122.820 0.024 0.000 2.371 217 A HA 0.183 4.504 4.320 0.001 0.000 0.257 217 A C 1.169 178.882 177.584 0.216 0.000 1.089 217 A CA -0.399 51.715 52.037 0.128 0.000 0.794 217 A CB 0.448 19.559 19.000 0.187 0.000 1.029 217 A HN 0.188 nan 8.150 nan 0.000 0.488 218 L N 1.705 123.061 121.223 0.222 0.000 2.131 218 L HA -0.092 4.249 4.340 0.001 0.000 0.210 218 L C 1.692 178.804 176.870 0.404 0.000 1.092 218 L CA 1.891 56.923 54.840 0.319 0.000 0.759 218 L CB -0.370 41.878 42.059 0.316 0.000 0.903 218 L HN 0.661 nan 8.230 nan 0.000 0.435 219 M N -1.204 118.602 119.600 0.343 0.000 2.628 219 M HA 0.036 4.517 4.480 0.001 0.000 0.232 219 M C -0.045 176.470 176.300 0.357 0.000 1.128 219 M CA -0.202 55.275 55.300 0.295 0.000 1.040 219 M CB -1.495 31.204 32.600 0.165 0.000 1.608 219 M HN 0.171 nan 8.290 nan 0.000 0.507 220 Y N 4.064 124.470 120.300 0.178 0.000 2.511 220 Y HA 0.132 4.682 4.550 0.002 0.000 0.332 220 Y C -1.419 174.453 175.900 -0.046 0.000 1.177 220 Y CA -1.757 56.375 58.100 0.053 0.000 1.422 220 Y CB 0.622 39.108 38.460 0.043 0.000 1.271 220 Y HN 0.063 nan 8.280 nan 0.000 0.550 221 P HA 0.066 nan 4.420 nan 0.000 0.255 221 P C -0.976 176.011 177.300 -0.523 0.000 1.427 221 P CA 0.493 63.101 63.100 -0.819 0.000 0.863 221 P CB 0.066 31.073 31.700 -1.156 0.000 1.444 222 L N 0.359 121.369 121.223 -0.354 0.000 2.318 222 L HA 0.344 4.685 4.340 0.001 0.000 0.277 222 L C -0.029 176.889 176.870 0.080 0.000 1.008 222 L CA -1.198 53.591 54.840 -0.085 0.000 0.846 222 L CB 0.777 42.869 42.059 0.055 0.000 1.220 222 L HN -0.082 nan 8.230 nan 0.000 0.423 223 Y N 4.004 124.280 120.300 -0.041 0.000 2.702 223 Y HA 0.280 4.831 4.550 0.002 0.000 0.336 223 Y C 0.004 175.967 175.900 0.106 0.000 1.235 223 Y CA 0.128 58.222 58.100 -0.009 0.000 1.492 223 Y CB 0.207 38.637 38.460 -0.049 0.000 1.308 223 Y HN 0.759 nan 8.280 nan 0.000 0.589 224 H N 2.121 120.625 119.070 -0.942 0.000 3.087 224 H HA 0.459 5.015 4.556 0.001 0.000 0.348 224 H C -1.047 173.768 175.328 -0.854 0.000 1.092 224 H CA -0.625 55.056 56.048 -0.612 0.000 1.285 224 H CB 0.856 30.486 29.762 -0.221 0.000 1.875 224 H HN 0.603 nan 8.280 nan 0.000 0.512 225 S N 2.691 118.025 115.700 -0.611 0.000 2.598 225 S HA 0.523 4.993 4.470 0.001 0.000 0.267 225 S C -0.462 174.015 174.600 -0.205 0.000 1.189 225 S CA -0.731 57.256 58.200 -0.356 0.000 1.010 225 S CB 0.295 63.509 63.200 0.024 0.000 1.084 225 S HN 0.582 nan 8.310 nan 0.000 0.541 226 L N 1.157 122.357 121.223 -0.038 0.000 2.410 226 L HA 0.365 4.706 4.340 0.001 0.000 0.270 226 L C -0.502 176.418 176.870 0.084 0.000 0.983 226 L CA -0.704 54.179 54.840 0.072 0.000 0.822 226 L CB 2.259 44.378 42.059 0.101 0.000 1.285 226 L HN 0.659 nan 8.230 nan 0.000 0.409 227 T N 1.551 116.161 114.554 0.093 0.000 2.933 227 T HA 0.118 4.469 4.350 0.001 0.000 0.263 227 T C -0.375 174.363 174.700 0.063 0.000 0.925 227 T CA 0.231 62.370 62.100 0.064 0.000 1.156 227 T CB -0.579 68.319 68.868 0.050 0.000 0.916 227 T HN 0.692 nan 8.240 nan 0.000 0.601 228 D N 1.827 122.261 120.400 0.056 0.000 5.896 228 D HA -0.166 4.475 4.640 0.001 0.000 0.234 228 D C 0.327 176.673 176.300 0.077 0.000 1.700 228 D CA 0.024 54.055 54.000 0.052 0.000 1.455 228 D CB -0.741 40.083 40.800 0.040 0.000 0.624 228 D HN 0.432 nan 8.370 nan 0.000 0.340 229 L N 2.853 124.115 121.223 0.065 0.000 2.240 229 L HA 0.031 4.372 4.340 0.001 0.000 0.211 229 L C 2.761 179.683 176.870 0.086 0.000 1.106 229 L CA 1.127 56.019 54.840 0.087 0.000 0.793 229 L CB -0.631 41.439 42.059 0.017 0.000 0.927 229 L HN 0.762 nan 8.230 nan 0.000 0.446 230 T N -2.506 112.070 114.554 0.037 0.000 2.977 230 T HA -0.234 4.117 4.350 0.001 0.000 0.271 230 T C 1.955 176.690 174.700 0.059 0.000 1.105 230 T CA 0.928 63.045 62.100 0.027 0.000 1.116 230 T CB -0.272 68.599 68.868 0.005 0.000 0.878 230 T HN 0.264 nan 8.240 nan 0.000 0.509 231 R N -0.664 119.884 120.500 0.080 0.000 2.200 231 R HA 0.213 4.554 4.340 0.001 0.000 0.208 231 R C 0.471 176.821 176.300 0.083 0.000 1.033 231 R CA -0.274 55.864 56.100 0.065 0.000 1.000 231 R CB -0.387 29.945 30.300 0.054 0.000 0.906 231 R HN 0.501 nan 8.270 nan 0.000 0.462 232 F N 2.435 122.406 119.950 0.035 0.000 2.594 232 F HA -0.148 4.380 4.527 0.002 0.000 0.384 232 F C -0.242 175.579 175.800 0.036 0.000 1.060 232 F CA 1.000 59.038 58.000 0.064 0.000 1.278 232 F CB 0.399 39.488 39.000 0.148 0.000 0.977 232 F HN -0.064 nan 8.300 nan 0.000 0.576 233 R N 6.654 126.462 120.500 -1.154 0.000 2.561 233 R HA 0.294 4.635 4.340 0.001 0.000 0.266 233 R C -1.239 174.474 176.300 -0.979 0.000 1.091 233 R CA -1.021 54.562 56.100 -0.860 0.000 0.927 233 R CB 1.374 31.457 30.300 -0.362 0.000 1.240 233 R HN 0.698 nan 8.270 nan 0.000 0.449 234 L N 2.263 123.068 121.223 -0.697 0.000 2.514 234 L HA 0.036 4.377 4.340 0.001 0.000 0.280 234 L C 1.170 177.887 176.870 -0.254 0.000 1.223 234 L CA 0.518 55.108 54.840 -0.417 0.000 0.864 234 L CB 0.525 42.396 42.059 -0.313 0.000 1.118 234 L HN 0.778 nan 8.230 nan 0.000 0.494 235 S N 1.595 117.209 115.700 -0.143 0.000 2.624 235 S HA 0.112 4.583 4.470 0.001 0.000 0.263 235 S C 0.582 175.165 174.600 -0.027 0.000 1.287 235 S CA -0.649 57.507 58.200 -0.072 0.000 0.990 235 S CB 1.285 64.475 63.200 -0.017 0.000 0.950 235 S HN 0.608 nan 8.310 nan 0.000 0.561 236 Q N 0.525 120.322 119.800 -0.004 0.000 2.167 236 Q HA -0.061 4.279 4.340 0.001 0.000 0.202 236 Q C 1.267 177.315 176.000 0.080 0.000 0.970 236 Q CA 1.967 57.786 55.803 0.027 0.000 0.855 236 Q CB -1.027 27.727 28.738 0.028 0.000 0.911 236 Q HN 0.846 nan 8.270 nan 0.000 0.438 237 D N 0.761 121.225 120.400 0.106 0.000 2.117 237 D HA -0.181 4.460 4.640 0.001 0.000 0.197 237 D C 1.158 177.585 176.300 0.211 0.000 0.987 237 D CA 1.579 55.701 54.000 0.204 0.000 0.829 237 D CB -0.110 40.801 40.800 0.185 0.000 0.961 237 D HN 0.273 nan 8.370 nan 0.000 0.460 238 D N -0.077 120.417 120.400 0.158 0.000 2.117 238 D HA -0.117 4.524 4.640 0.001 0.000 0.198 238 D C 2.343 178.747 176.300 0.174 0.000 0.982 238 D CA 0.648 54.771 54.000 0.206 0.000 0.828 238 D CB -0.164 40.738 40.800 0.171 0.000 0.967 238 D HN 0.383 nan 8.370 nan 0.000 0.464 239 I N 1.462 122.084 120.570 0.088 0.000 2.226 239 I HA -0.263 3.908 4.170 0.001 0.000 0.245 239 I C 2.037 178.172 176.117 0.029 0.000 1.100 239 I CA 0.859 62.203 61.300 0.074 0.000 1.374 239 I CB -0.189 37.830 38.000 0.031 0.000 1.057 239 I HN -0.070 nan 8.210 nan 0.000 0.413 240 N N 1.015 119.713 118.700 -0.003 0.000 2.188 240 N HA -0.098 4.643 4.740 0.001 0.000 0.184 240 N C 1.882 177.109 175.510 -0.471 0.000 1.018 240 N CA 1.479 54.490 53.050 -0.065 0.000 0.858 240 N CB -0.711 37.852 38.487 0.127 0.000 0.989 240 N HN 0.410 nan 8.380 nan 0.000 0.426 241 G N 1.228 109.554 108.800 -0.791 0.000 2.433 241 G HA2 -0.211 3.750 3.960 0.001 0.000 0.216 241 G HA3 -0.211 3.750 3.960 0.001 0.000 0.216 241 G C 1.601 176.159 174.900 -0.570 0.000 1.186 241 G CA 0.471 44.652 45.100 -1.531 0.000 0.779 241 G HN 0.264 nan 8.290 nan 0.000 0.543 242 I N 0.476 120.957 120.570 -0.149 0.000 2.394 242 I HA -0.088 4.083 4.170 0.001 0.000 0.251 242 I C 2.821 178.995 176.117 0.094 0.000 1.136 242 I CA 1.276 62.628 61.300 0.087 0.000 1.425 242 I CB -0.070 38.154 38.000 0.373 0.000 1.079 242 I HN 0.238 nan 8.210 nan 0.000 0.425 243 Q N -0.649 119.168 119.800 0.028 0.000 2.245 243 Q HA -0.113 4.228 4.340 0.001 0.000 0.201 243 Q C 2.327 178.312 176.000 -0.025 0.000 0.955 243 Q CA 1.377 57.208 55.803 0.046 0.000 0.870 243 Q CB -0.138 28.629 28.738 0.048 0.000 0.945 243 Q HN 0.664 nan 8.270 nan 0.000 0.461 244 S N 0.425 116.054 115.700 -0.118 0.000 2.382 244 S HA -0.138 4.332 4.470 0.001 0.000 0.228 244 S C 1.818 176.338 174.600 -0.133 0.000 1.027 244 S CA 0.805 58.946 58.200 -0.098 0.000 0.991 244 S CB -0.139 63.000 63.200 -0.102 0.000 0.823 244 S HN 0.161 nan 8.310 nan 0.000 0.469 245 L N -0.205 120.871 121.223 -0.245 0.000 2.127 245 L HA 0.300 4.641 4.340 0.001 0.000 0.203 245 L C 1.801 178.331 176.870 -0.566 0.000 1.080 245 L CA 1.431 55.979 54.840 -0.486 0.000 0.768 245 L CB -1.151 40.448 42.059 -0.767 0.000 0.924 245 L HN 0.427 nan 8.230 nan 0.000 0.444 246 Y N -1.381 118.936 120.300 0.028 0.000 2.426 246 Y HA 0.511 5.062 4.550 0.001 0.000 0.249 246 Y C 1.365 177.287 175.900 0.036 0.000 1.103 246 Y CA 0.074 58.200 58.100 0.042 0.000 1.256 246 Y CB 0.382 38.877 38.460 0.058 0.000 1.208 246 Y HN 0.153 nan 8.280 nan 0.000 0.519 247 G N 1.479 110.356 108.800 0.128 0.000 2.756 247 G HA2 -0.165 3.796 3.960 0.001 0.000 0.678 247 G HA3 -0.165 3.796 3.960 0.001 0.000 0.678 247 G C -3.043 171.921 174.900 0.106 0.000 1.349 247 G CA -0.935 44.222 45.100 0.095 0.000 0.847 247 G HN -0.017 nan 8.290 nan 0.000 0.548 248 P HA 0.469 nan 4.420 nan 0.000 0.281 248 P C -2.745 174.595 177.300 0.067 0.000 1.281 248 P CA -1.538 61.605 63.100 0.072 0.000 0.811 248 P CB 0.484 32.216 31.700 0.053 0.000 1.154 249 P HA 0.111 nan 4.420 nan 0.000 0.265 249 P C -1.915 175.406 177.300 0.036 0.000 1.193 249 P CA -0.540 62.588 63.100 0.047 0.000 0.765 249 P CB -1.074 30.652 31.700 0.043 0.000 0.823 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.114 63.100 0.024 0.000 0.800 250 P CB 0.000 31.711 31.700 0.018 0.000 0.726