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 1caq_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 0.000 175.813 175.800 0.022 0.000 0.967 83 F CA 0.000 58.022 58.000 0.037 0.000 1.383 83 F CB 0.000 39.029 39.000 0.048 0.000 1.145 84 R N 1.220 121.845 120.500 0.209 0.000 2.651 84 R HA 0.714 5.045 4.340 -0.015 0.000 0.278 84 R C -1.186 175.223 176.300 0.182 0.000 1.010 84 R CA -0.205 55.959 56.100 0.106 0.000 0.896 84 R CB 2.312 32.654 30.300 0.071 0.000 1.211 84 R HN 1.104 nan 8.270 nan 0.000 0.456 85 T N -0.272 114.363 114.554 0.136 0.000 2.923 85 T HA 0.503 4.844 4.350 -0.015 0.000 0.281 85 T C 0.010 174.667 174.700 -0.072 0.000 0.995 85 T CA -0.577 61.558 62.100 0.058 0.000 0.985 85 T CB 0.601 69.538 68.868 0.115 0.000 1.114 85 T HN 0.225 nan 8.240 nan 0.000 0.548 86 F N 1.523 121.471 119.950 -0.003 0.000 2.410 86 F HA 0.411 4.932 4.527 -0.011 0.000 0.334 86 F C -1.883 173.828 175.800 -0.148 0.000 1.134 86 F CA -2.012 55.885 58.000 -0.173 0.000 1.227 86 F CB -0.064 38.812 39.000 -0.206 0.000 1.194 86 F HN 0.357 nan 8.300 nan 0.000 0.571 87 P HA 0.137 nan 4.420 nan 0.000 0.265 87 P C 0.517 177.806 177.300 -0.019 0.000 1.193 87 P CA 0.929 64.013 63.100 -0.027 0.000 0.765 87 P CB 0.448 32.108 31.700 -0.068 0.000 0.823 88 G N 3.385 112.171 108.800 -0.024 0.000 2.179 88 G HA2 -0.322 3.630 3.960 -0.015 0.000 0.260 88 G HA3 -0.322 3.630 3.960 -0.015 0.000 0.260 88 G C 0.494 175.375 174.900 -0.031 0.000 0.977 88 G CA -0.046 45.033 45.100 -0.035 0.000 0.641 88 G HN 0.640 nan 8.290 nan 0.000 0.533 89 I N 0.306 120.874 120.570 -0.002 0.000 5.026 89 I HA -0.175 3.986 4.170 -0.015 0.000 0.126 89 I C -1.124 174.969 176.117 -0.040 0.000 1.267 89 I CA 0.514 61.815 61.300 0.002 0.000 2.647 89 I CB -1.347 36.648 38.000 -0.008 0.000 2.149 89 I HN 0.294 nan 8.210 nan 0.000 0.322 90 P HA 0.241 nan 4.420 nan 0.000 0.271 90 P C -0.427 176.785 177.300 -0.147 0.000 1.216 90 P CA 0.153 63.167 63.100 -0.144 0.000 0.776 90 P CB 1.194 32.760 31.700 -0.223 0.000 0.881 91 K N 1.168 121.453 120.400 -0.191 0.000 2.555 91 K HA 0.472 4.783 4.320 -0.015 0.000 0.279 91 K C -1.446 175.075 176.600 -0.132 0.000 0.986 91 K CA -1.082 55.129 56.287 -0.126 0.000 0.880 91 K CB 0.808 33.233 32.500 -0.125 0.000 1.474 91 K HN 0.203 nan 8.250 nan 0.000 0.433 92 W N 1.325 122.789 121.300 0.274 0.000 2.272 92 W HA 0.374 5.026 4.660 -0.013 0.000 0.318 92 W C 0.368 177.003 176.519 0.192 0.000 1.255 92 W CA -0.584 56.869 57.345 0.181 0.000 1.200 92 W CB 0.961 30.482 29.460 0.101 0.000 1.170 92 W HN 0.342 nan 8.180 nan 0.000 0.549 93 R N 3.390 124.090 120.500 0.333 0.000 3.752 93 R HA 0.192 4.523 4.340 -0.015 0.000 0.291 93 R C -0.705 175.703 176.300 0.181 0.000 1.433 93 R CA -0.351 55.878 56.100 0.214 0.000 1.518 93 R CB -0.144 30.230 30.300 0.124 0.000 1.413 93 R HN 0.498 nan 8.270 nan 0.000 0.676 94 K N -2.592 117.926 120.400 0.195 0.000 2.675 94 K HA 0.102 4.413 4.320 -0.015 0.000 0.280 94 K C -0.007 176.612 176.600 0.032 0.000 0.993 94 K CA -0.796 55.551 56.287 0.100 0.000 0.863 94 K CB 0.830 33.376 32.500 0.078 0.000 1.438 94 K HN -0.003 nan 8.250 nan 0.000 0.389 95 T N -3.057 111.483 114.554 -0.023 0.000 3.014 95 T HA 0.082 4.423 4.350 -0.015 0.000 0.250 95 T C 0.109 174.688 174.700 -0.203 0.000 1.060 95 T CA 0.352 62.377 62.100 -0.125 0.000 1.040 95 T CB -0.329 68.486 68.868 -0.088 0.000 0.971 95 T HN 0.670 nan 8.240 nan 0.000 0.497 96 H N 0.560 119.501 119.070 -0.216 0.000 2.641 96 H HA 0.556 5.103 4.556 -0.015 0.000 0.295 96 H C -1.223 173.932 175.328 -0.287 0.000 1.070 96 H CA -1.187 54.715 56.048 -0.245 0.000 1.257 96 H CB 0.269 29.946 29.762 -0.142 0.000 1.393 96 H HN 0.028 nan 8.280 nan 0.000 0.464 97 L N 3.871 125.036 121.223 -0.096 0.000 2.334 97 L HA 0.326 4.658 4.340 -0.015 0.000 0.275 97 L C 0.437 177.298 176.870 -0.015 0.000 1.036 97 L CA -0.370 54.308 54.840 -0.270 0.000 0.807 97 L CB 1.800 43.521 42.059 -0.562 0.000 1.231 97 L HN 0.698 nan 8.230 nan 0.000 0.438 98 T N -0.673 113.838 114.554 -0.071 0.000 2.912 98 T HA 0.773 5.114 4.350 -0.015 0.000 0.288 98 T C -0.800 173.974 174.700 0.123 0.000 1.030 98 T CA -0.620 61.486 62.100 0.009 0.000 1.020 98 T CB 1.662 70.451 68.868 -0.132 0.000 1.056 98 T HN 0.437 nan 8.240 nan 0.000 0.480 99 Y N -0.490 119.801 120.300 -0.016 0.000 2.553 99 Y HA 0.829 5.371 4.550 -0.014 0.000 0.347 99 Y C -0.689 175.164 175.900 -0.078 0.000 1.019 99 Y CA -1.557 56.524 58.100 -0.032 0.000 1.032 99 Y CB 1.792 40.232 38.460 -0.034 0.000 1.284 99 Y HN 0.988 nan 8.280 nan 0.000 0.466 100 R N 3.702 124.203 120.500 0.001 0.000 2.538 100 R HA 0.599 4.930 4.340 -0.015 0.000 0.292 100 R C -1.941 174.379 176.300 0.032 0.000 1.008 100 R CA -0.740 55.300 56.100 -0.100 0.000 0.896 100 R CB 1.423 31.681 30.300 -0.070 0.000 1.187 100 R HN 0.972 nan 8.270 nan 0.000 0.440 101 I N 6.340 126.910 120.570 0.000 0.000 2.291 101 I HA 0.052 4.213 4.170 -0.015 0.000 0.292 101 I C 1.617 177.713 176.117 -0.035 0.000 1.064 101 I CA -0.315 60.966 61.300 -0.032 0.000 1.269 101 I CB 1.674 39.608 38.000 -0.109 0.000 1.418 101 I HN 0.591 nan 8.210 nan 0.000 0.485 102 V N 5.395 125.316 119.914 0.012 0.000 2.591 102 V HA -0.028 4.083 4.120 -0.015 0.000 0.249 102 V C 0.540 176.683 176.094 0.082 0.000 1.053 102 V CA 1.618 63.955 62.300 0.062 0.000 1.068 102 V CB -0.491 31.383 31.823 0.086 0.000 0.689 102 V HN 0.948 nan 8.190 nan 0.000 0.462 103 N N -1.963 116.761 118.700 0.041 0.000 3.039 103 N HA 0.411 5.143 4.740 -0.015 0.000 0.257 103 N C -1.656 173.819 175.510 -0.058 0.000 1.497 103 N CA -0.858 52.257 53.050 0.109 0.000 0.861 103 N CB 0.966 39.556 38.487 0.173 0.000 1.479 103 N HN 0.161 nan 8.380 nan 0.000 0.547 104 Y N -1.358 118.963 120.300 0.034 0.000 2.477 104 Y HA 0.521 5.062 4.550 -0.014 0.000 0.347 104 Y C 0.512 176.077 175.900 -0.559 0.000 0.981 104 Y CA -0.838 57.102 58.100 -0.266 0.000 1.033 104 Y CB 2.426 40.794 38.460 -0.154 0.000 1.245 104 Y HN 0.651 nan 8.280 nan 0.000 0.455 105 T N 3.216 117.141 114.554 -1.049 0.000 2.926 105 T HA 0.118 4.459 4.350 -0.015 0.000 0.307 105 T C -1.681 172.873 174.700 -0.243 0.000 1.059 105 T CA -1.319 60.350 62.100 -0.718 0.000 1.122 105 T CB 0.635 68.970 68.868 -0.888 0.000 0.972 105 T HN 0.457 nan 8.240 nan 0.000 0.545 106 P HA 0.021 nan 4.420 nan 0.000 0.225 106 P C 0.714 177.994 177.300 -0.034 0.000 1.148 106 P CA 0.615 63.686 63.100 -0.049 0.000 0.779 106 P CB 0.175 31.867 31.700 -0.014 0.000 0.780 107 D N -0.999 119.390 120.400 -0.018 0.000 2.234 107 D HA 0.050 4.681 4.640 -0.015 0.000 0.205 107 D C 0.792 177.104 176.300 0.020 0.000 0.962 107 D CA 0.843 54.860 54.000 0.028 0.000 0.855 107 D CB 0.190 41.056 40.800 0.109 0.000 0.951 107 D HN 0.230 nan 8.370 nan 0.000 0.500 108 L N 0.803 122.022 121.223 -0.006 0.000 2.371 108 L HA 0.372 4.703 4.340 -0.015 0.000 0.262 108 L C -2.301 174.550 176.870 -0.031 0.000 1.006 108 L CA -2.080 52.758 54.840 -0.003 0.000 0.818 108 L CB 2.549 44.618 42.059 0.016 0.000 1.354 108 L HN -0.242 nan 8.230 nan 0.000 0.415 109 P HA 0.087 nan 4.420 nan 0.000 0.270 109 P C -0.228 177.034 177.300 -0.063 0.000 1.223 109 P CA -0.297 62.769 63.100 -0.057 0.000 0.785 109 P CB 0.842 32.516 31.700 -0.044 0.000 0.923 110 K N 0.998 121.308 120.400 -0.149 0.000 2.152 110 K HA -0.157 4.154 4.320 -0.015 0.000 0.206 110 K C 1.577 178.165 176.600 -0.021 0.000 1.048 110 K CA 1.834 57.994 56.287 -0.211 0.000 0.933 110 K CB -0.326 31.852 32.500 -0.536 0.000 0.721 110 K HN 0.641 nan 8.250 nan 0.000 0.447 111 D N 1.033 121.415 120.400 -0.029 0.000 2.144 111 D HA -0.162 4.469 4.640 -0.015 0.000 0.199 111 D C 1.775 178.093 176.300 0.030 0.000 0.984 111 D CA 1.348 55.355 54.000 0.012 0.000 0.834 111 D CB -0.092 40.706 40.800 -0.004 0.000 0.955 111 D HN 0.109 nan 8.370 nan 0.000 0.465 112 A N 1.277 124.109 122.820 0.019 0.000 1.930 112 A HA -0.056 4.255 4.320 -0.015 0.000 0.217 112 A C 2.604 180.212 177.584 0.040 0.000 1.175 112 A CA 1.897 53.947 52.037 0.022 0.000 0.627 112 A CB -0.934 18.076 19.000 0.017 0.000 0.815 112 A HN 0.272 nan 8.150 nan 0.000 0.443 113 V N -0.020 119.937 119.914 0.073 0.000 2.427 113 V HA -0.191 3.920 4.120 -0.015 0.000 0.248 113 V C 1.781 177.933 176.094 0.097 0.000 1.051 113 V CA 2.847 65.198 62.300 0.085 0.000 1.048 113 V CB -0.754 31.135 31.823 0.109 0.000 0.666 113 V HN 0.472 nan 8.190 nan 0.000 0.456 114 D N 0.249 120.749 120.400 0.166 0.000 2.117 114 D HA -0.147 4.484 4.640 -0.015 0.000 0.197 114 D C 2.409 178.758 176.300 0.081 0.000 0.987 114 D CA 1.856 55.950 54.000 0.156 0.000 0.829 114 D CB -0.447 40.466 40.800 0.187 0.000 0.961 114 D HN 0.536 nan 8.370 nan 0.000 0.460 115 S N -0.413 115.320 115.700 0.054 0.000 2.368 115 S HA -0.160 4.302 4.470 -0.015 0.000 0.225 115 S C 1.976 176.572 174.600 -0.006 0.000 1.030 115 S CA 1.443 59.651 58.200 0.013 0.000 0.999 115 S CB -0.189 63.009 63.200 -0.003 0.000 0.844 115 S HN 0.286 nan 8.310 nan 0.000 0.459 116 A N 0.827 123.657 122.820 0.016 0.000 1.898 116 A HA -0.019 4.292 4.320 -0.015 0.000 0.216 116 A C 2.424 180.059 177.584 0.085 0.000 1.181 116 A CA 1.763 53.843 52.037 0.071 0.000 0.620 116 A CB -1.117 17.922 19.000 0.063 0.000 0.819 116 A HN 0.794 nan 8.150 nan 0.000 0.442 117 V N 0.733 120.637 119.914 -0.017 0.000 2.453 117 V HA -0.198 3.913 4.120 -0.015 0.000 0.247 117 V C 2.079 178.089 176.094 -0.141 0.000 1.048 117 V CA 2.402 64.647 62.300 -0.093 0.000 1.049 117 V CB -0.776 30.955 31.823 -0.153 0.000 0.672 117 V HN 0.770 nan 8.190 nan 0.000 0.457 118 E N 0.426 120.576 120.200 -0.084 0.000 2.208 118 E HA -0.253 4.089 4.350 -0.015 0.000 0.193 118 E C 2.182 178.751 176.600 -0.052 0.000 0.988 118 E CA 1.237 57.576 56.400 -0.101 0.000 0.828 118 E CB -0.398 29.294 29.700 -0.014 0.000 0.763 118 E HN 0.683 nan 8.360 nan 0.000 0.478 119 K N 1.058 121.452 120.400 -0.012 0.000 2.097 119 K HA -0.064 4.247 4.320 -0.015 0.000 0.205 119 K C 2.185 178.907 176.600 0.203 0.000 1.050 119 K CA 1.046 57.336 56.287 0.004 0.000 0.938 119 K CB -0.124 32.245 32.500 -0.218 0.000 0.718 119 K HN 0.170 nan 8.250 nan 0.000 0.442 120 A N 0.968 123.946 122.820 0.264 0.000 1.930 120 A HA -0.120 4.191 4.320 -0.015 0.000 0.217 120 A C 1.912 179.522 177.584 0.043 0.000 1.175 120 A CA 0.929 53.055 52.037 0.150 0.000 0.627 120 A CB -0.365 18.643 19.000 0.014 0.000 0.815 120 A HN 0.214 nan 8.150 nan 0.000 0.443 121 L N -0.111 121.031 121.223 -0.134 0.000 2.017 121 L HA -0.101 4.230 4.340 -0.015 0.000 0.208 121 L C 2.298 179.142 176.870 -0.044 0.000 1.073 121 L CA 2.025 56.658 54.840 -0.345 0.000 0.745 121 L CB -1.062 40.584 42.059 -0.688 0.000 0.894 121 L HN 0.392 nan 8.230 nan 0.000 0.432 122 K N -0.921 119.481 120.400 0.003 0.000 2.152 122 K HA -0.143 4.169 4.320 -0.015 0.000 0.206 122 K C 2.034 178.682 176.600 0.080 0.000 1.048 122 K CA 0.968 57.299 56.287 0.074 0.000 0.933 122 K CB -0.017 32.509 32.500 0.043 0.000 0.721 122 K HN 0.118 nan 8.250 nan 0.000 0.447 123 V N -0.190 119.742 119.914 0.029 0.000 2.324 123 V HA -0.266 3.845 4.120 -0.015 0.000 0.250 123 V C 1.559 177.564 176.094 -0.148 0.000 1.060 123 V CA 1.940 64.179 62.300 -0.101 0.000 1.042 123 V CB -0.447 31.254 31.823 -0.203 0.000 0.650 123 V HN 0.466 nan 8.190 nan 0.000 0.450 124 W N -0.510 120.865 121.300 0.126 0.000 2.640 124 W HA 0.071 4.721 4.660 -0.017 0.000 0.268 124 W C 2.415 179.029 176.519 0.159 0.000 1.263 124 W CA 0.227 57.658 57.345 0.144 0.000 1.344 124 W CB -0.126 29.434 29.460 0.168 0.000 1.093 124 W HN 0.157 nan 8.180 nan 0.000 0.603 125 E N 0.973 121.423 120.200 0.417 0.000 2.110 125 E HA -0.223 4.118 4.350 -0.015 0.000 0.193 125 E C 1.627 178.320 176.600 0.154 0.000 0.988 125 E CA 1.421 57.986 56.400 0.274 0.000 0.804 125 E CB -0.149 29.706 29.700 0.259 0.000 0.745 125 E HN 0.465 nan 8.360 nan 0.000 0.458 126 E N 0.089 120.367 120.200 0.130 0.000 2.204 126 E HA -0.127 4.214 4.350 -0.015 0.000 0.194 126 E C 1.828 178.474 176.600 0.076 0.000 0.989 126 E CA 1.202 57.649 56.400 0.078 0.000 0.824 126 E CB 0.195 29.924 29.700 0.049 0.000 0.756 126 E HN 0.207 nan 8.360 nan 0.000 0.477 127 V N -1.536 118.446 119.914 0.113 0.000 3.444 127 V HA 0.184 4.295 4.120 -0.015 0.000 0.308 127 V C 0.469 176.641 176.094 0.129 0.000 1.371 127 V CA 0.245 62.610 62.300 0.108 0.000 1.141 127 V CB -0.379 31.508 31.823 0.106 0.000 1.037 127 V HN 0.116 nan 8.190 nan 0.000 0.433 128 T N -3.842 110.788 114.554 0.126 0.000 2.812 128 T HA 0.620 4.961 4.350 -0.015 0.000 0.294 128 T C -2.823 171.904 174.700 0.046 0.000 1.159 128 T CA -1.347 60.821 62.100 0.112 0.000 1.008 128 T CB 1.703 70.651 68.868 0.134 0.000 1.289 128 T HN 0.002 nan 8.240 nan 0.000 0.514 129 P HA 0.310 nan 4.420 nan 0.000 0.249 129 P C -0.026 177.200 177.300 -0.123 0.000 1.229 129 P CA -0.057 63.025 63.100 -0.029 0.000 0.788 129 P CB -0.131 31.571 31.700 0.003 0.000 1.072 130 L N 0.147 121.258 121.223 -0.188 0.000 2.397 130 L HA 0.293 4.624 4.340 -0.015 0.000 0.271 130 L C 0.860 177.474 176.870 -0.427 0.000 1.148 130 L CA 0.042 54.643 54.840 -0.398 0.000 0.825 130 L CB 0.386 42.096 42.059 -0.581 0.000 1.117 130 L HN -0.013 nan 8.230 nan 0.000 0.456 131 T N -1.090 113.111 114.554 -0.588 0.000 2.893 131 T HA 0.690 5.031 4.350 -0.015 0.000 0.291 131 T C -0.734 173.605 174.700 -0.602 0.000 1.028 131 T CA -0.673 61.109 62.100 -0.530 0.000 0.995 131 T CB 1.412 69.930 68.868 -0.583 0.000 1.051 131 T HN 0.158 nan 8.240 nan 0.000 0.470 132 F N 1.463 121.410 119.950 -0.004 0.000 2.508 132 F HA 0.713 5.230 4.527 -0.016 0.000 0.325 132 F C 0.697 176.694 175.800 0.329 0.000 1.090 132 F CA -0.635 57.479 58.000 0.190 0.000 0.945 132 F CB 2.465 41.553 39.000 0.147 0.000 1.156 132 F HN 0.918 nan 8.300 nan 0.000 0.463 133 S N 1.981 117.999 115.700 0.530 0.000 2.599 133 S HA 0.678 5.139 4.470 -0.015 0.000 0.287 133 S C -1.001 173.529 174.600 -0.116 0.000 1.105 133 S CA -1.153 57.211 58.200 0.272 0.000 0.899 133 S CB 2.243 65.582 63.200 0.231 0.000 1.100 133 S HN 0.740 nan 8.310 nan 0.000 0.482 134 R N 1.034 121.308 120.500 -0.376 0.000 2.349 134 R HA 0.624 4.955 4.340 -0.015 0.000 0.299 134 R C -1.186 174.714 176.300 -0.667 0.000 1.027 134 R CA -0.616 54.918 56.100 -0.943 0.000 0.958 134 R CB 0.450 30.161 30.300 -0.981 0.000 1.047 134 R HN 0.752 nan 8.270 nan 0.000 0.468 135 L N 4.376 125.198 121.223 -0.668 0.000 2.334 135 L HA 0.353 4.684 4.340 -0.015 0.000 0.276 135 L C -0.445 176.138 176.870 -0.477 0.000 1.014 135 L CA -0.683 53.912 54.840 -0.408 0.000 0.815 135 L CB 1.781 43.710 42.059 -0.217 0.000 1.268 135 L HN 0.805 nan 8.230 nan 0.000 0.428 136 Y N -0.156 120.101 120.300 -0.070 0.000 2.467 136 Y HA 0.167 4.708 4.550 -0.014 0.000 0.250 136 Y C 0.315 176.210 175.900 -0.008 0.000 1.155 136 Y CA -0.516 57.567 58.100 -0.029 0.000 1.249 136 Y CB 0.631 39.084 38.460 -0.012 0.000 1.146 136 Y HN 0.548 nan 8.280 nan 0.000 0.524 137 E N -1.648 118.618 120.200 0.110 0.000 2.430 137 E HA 0.612 4.953 4.350 -0.015 0.000 0.279 137 E C -0.037 176.581 176.600 0.030 0.000 1.003 137 E CA -0.936 55.507 56.400 0.071 0.000 0.801 137 E CB 1.823 31.566 29.700 0.071 0.000 1.313 137 E HN 0.063 nan 8.360 nan 0.000 0.459 138 G N 0.810 109.626 108.800 0.028 0.000 2.760 138 G HA2 -0.213 3.738 3.960 -0.015 0.000 0.246 138 G HA3 -0.213 3.738 3.960 -0.015 0.000 0.246 138 G C -0.853 174.053 174.900 0.011 0.000 1.359 138 G CA -0.007 45.102 45.100 0.015 0.000 0.861 138 G HN 0.786 nan 8.290 nan 0.000 0.541 139 E N 0.216 120.421 120.200 0.009 0.000 2.046 139 E HA 0.635 4.976 4.350 -0.015 0.000 0.279 139 E C 0.690 177.290 176.600 0.001 0.000 0.989 139 E CA 0.414 56.824 56.400 0.015 0.000 0.798 139 E CB 0.509 30.222 29.700 0.022 0.000 1.086 139 E HN 1.154 nan 8.360 nan 0.000 0.399 140 A N 3.881 126.700 122.820 -0.001 0.000 2.257 140 A HA 0.210 4.521 4.320 -0.015 0.000 0.289 140 A C 0.662 178.254 177.584 0.014 0.000 1.095 140 A CA -0.374 51.651 52.037 -0.019 0.000 0.836 140 A CB 0.444 19.425 19.000 -0.031 0.000 1.111 140 A HN 0.805 nan 8.150 nan 0.000 0.497 141 D N -0.246 120.137 120.400 -0.029 0.000 2.097 141 D HA -0.072 4.560 4.640 -0.015 0.000 0.195 141 D C 0.259 176.616 176.300 0.095 0.000 0.989 141 D CA 1.644 55.628 54.000 -0.027 0.000 0.827 141 D CB -0.061 40.503 40.800 -0.394 0.000 0.966 141 D HN 0.470 nan 8.370 nan 0.000 0.456 142 I N 1.933 122.553 120.570 0.084 0.000 2.371 142 I HA 0.115 4.276 4.170 -0.015 0.000 0.282 142 I C -0.152 176.051 176.117 0.143 0.000 1.031 142 I CA -0.354 61.035 61.300 0.147 0.000 1.180 142 I CB 1.145 39.231 38.000 0.144 0.000 1.336 142 I HN -0.275 nan 8.210 nan 0.000 0.467 143 M N 7.203 126.886 119.600 0.138 0.000 2.144 143 M HA 0.476 4.947 4.480 -0.015 0.000 0.356 143 M C -0.432 175.963 176.300 0.158 0.000 1.217 143 M CA -0.249 55.133 55.300 0.137 0.000 1.087 143 M CB 1.373 34.058 32.600 0.142 0.000 1.609 143 M HN 0.394 nan 8.290 nan 0.000 0.467 144 I N 2.917 123.571 120.570 0.140 0.000 2.362 144 I HA 0.404 4.565 4.170 -0.015 0.000 0.289 144 I C 0.029 176.203 176.117 0.095 0.000 0.994 144 I CA -0.207 61.171 61.300 0.129 0.000 1.158 144 I CB 1.690 39.748 38.000 0.096 0.000 1.315 144 I HN 0.766 nan 8.210 nan 0.000 0.451 145 S N 5.000 120.773 115.700 0.121 0.000 2.607 145 S HA 0.699 5.160 4.470 -0.015 0.000 0.273 145 S C -1.094 173.457 174.600 -0.082 0.000 1.148 145 S CA -0.813 57.438 58.200 0.084 0.000 0.833 145 S CB 1.657 64.946 63.200 0.149 0.000 1.130 145 S HN 0.253 nan 8.310 nan 0.000 0.470 146 F N 0.845 120.854 119.950 0.099 0.000 2.458 146 F HA 0.873 5.392 4.527 -0.014 0.000 0.336 146 F C 0.623 176.467 175.800 0.074 0.000 1.114 146 F CA -0.028 58.025 58.000 0.088 0.000 0.987 146 F CB 2.009 41.022 39.000 0.021 0.000 1.130 146 F HN 1.107 nan 8.300 nan 0.000 0.458 147 A N 1.587 124.547 122.820 0.234 0.000 2.610 147 A HA 0.850 5.161 4.320 -0.015 0.000 0.291 147 A C -1.511 176.189 177.584 0.192 0.000 1.086 147 A CA -0.743 51.384 52.037 0.149 0.000 0.677 147 A CB 1.483 20.461 19.000 -0.036 0.000 1.278 147 A HN 0.994 nan 8.150 nan 0.000 0.414 148 V N -1.225 118.814 119.914 0.208 0.000 2.914 148 V HA 0.914 5.025 4.120 -0.015 0.000 0.314 148 V C 0.540 176.822 176.094 0.314 0.000 1.084 148 V CA -0.773 61.677 62.300 0.250 0.000 0.963 148 V CB 1.450 33.370 31.823 0.162 0.000 1.025 148 V HN 1.454 nan 8.190 nan 0.000 0.432 149 R N 0.455 121.171 120.500 0.359 0.000 3.835 149 R HA -0.248 4.083 4.340 -0.015 0.000 0.455 149 R C 0.450 176.942 176.300 0.319 0.000 0.241 149 R CA 1.582 57.856 56.100 0.290 0.000 1.439 149 R CB -1.573 28.831 30.300 0.173 0.000 0.987 149 R HN 1.211 nan 8.270 nan 0.000 0.570 150 E N 3.857 124.161 120.200 0.173 0.000 2.324 150 E HA 0.064 4.405 4.350 -0.015 0.000 0.271 150 E C 0.550 177.233 176.600 0.137 0.000 1.028 150 E CA 0.356 56.804 56.400 0.080 0.000 0.890 150 E CB 0.254 29.952 29.700 -0.003 0.000 1.004 150 E HN 0.563 nan 8.360 nan 0.000 0.431 151 H N 3.062 122.121 119.070 -0.019 0.000 2.985 151 H HA 0.316 4.863 4.556 -0.015 0.000 0.246 151 H C 0.657 175.954 175.328 -0.052 0.000 1.181 151 H CA -0.029 56.003 56.048 -0.026 0.000 0.972 151 H CB 0.160 29.907 29.762 -0.025 0.000 2.016 151 H HN 0.685 nan 8.280 nan 0.000 0.672 152 G N 1.601 110.276 108.800 -0.210 0.000 2.148 152 G HA2 -0.240 3.711 3.960 -0.015 0.000 0.203 152 G HA3 -0.240 3.711 3.960 -0.015 0.000 0.203 152 G C -0.469 174.340 174.900 -0.151 0.000 0.993 152 G CA 0.224 45.245 45.100 -0.131 0.000 0.661 152 G HN 0.776 nan 8.290 nan 0.000 0.518 153 D N -1.799 118.439 120.400 -0.271 0.000 2.758 153 D HA 0.616 5.247 4.640 -0.015 0.000 0.279 153 D C 0.582 176.820 176.300 -0.102 0.000 1.111 153 D CA -1.427 52.511 54.000 -0.104 0.000 1.109 153 D CB -0.155 40.668 40.800 0.038 0.000 1.428 153 D HN -0.101 nan 8.370 nan 0.000 0.586 154 F N -1.164 118.652 119.950 -0.223 0.000 2.748 154 F HA 0.200 4.719 4.527 -0.014 0.000 0.299 154 F C -0.079 175.262 175.800 -0.765 0.000 1.154 154 F CA 0.341 58.044 58.000 -0.495 0.000 1.446 154 F CB 0.039 38.661 39.000 -0.628 0.000 1.112 154 F HN 0.183 nan 8.300 nan 0.000 0.584 155 Y N 0.986 121.288 120.300 0.002 0.000 2.787 155 Y HA 0.325 4.866 4.550 -0.014 0.000 0.352 155 Y C -2.275 173.619 175.900 -0.009 0.000 1.027 155 Y CA -3.463 54.637 58.100 0.000 0.000 1.219 155 Y CB -0.205 38.229 38.460 -0.043 0.000 1.110 155 Y HN -0.154 nan 8.280 nan 0.000 0.614 156 P HA 0.018 nan 4.420 nan 0.000 0.269 156 P C -0.205 177.219 177.300 0.207 0.000 1.215 156 P CA 0.034 63.171 63.100 0.062 0.000 0.780 156 P CB 1.004 32.720 31.700 0.028 0.000 0.898 157 F N 1.451 121.620 119.950 0.365 0.000 2.426 157 F HA 0.110 4.628 4.527 -0.016 0.000 0.309 157 F C 1.589 177.476 175.800 0.145 0.000 1.246 157 F CA 0.358 58.486 58.000 0.213 0.000 1.229 157 F CB -0.118 38.951 39.000 0.115 0.000 1.255 157 F HN 0.339 nan 8.300 nan 0.000 0.558 158 D N -1.431 119.177 120.400 0.347 0.000 2.620 158 D HA 0.380 5.011 4.640 -0.015 0.000 0.260 158 D C 0.566 176.937 176.300 0.118 0.000 1.367 158 D CA 0.246 54.363 54.000 0.195 0.000 0.805 158 D CB 0.004 40.912 40.800 0.180 0.000 1.096 158 D HN 0.791 nan 8.370 nan 0.000 0.488 159 G N 0.968 109.832 108.800 0.107 0.000 2.741 159 G HA2 -0.175 3.776 3.960 -0.015 0.000 0.222 159 G HA3 -0.175 3.776 3.960 -0.015 0.000 0.222 159 G C -2.662 172.237 174.900 -0.002 0.000 1.364 159 G CA -0.795 44.334 45.100 0.048 0.000 0.866 159 G HN 0.232 nan 8.290 nan 0.000 0.555 160 P HA 0.441 nan 4.420 nan 0.000 0.265 160 P C 0.901 178.161 177.300 -0.066 0.000 1.193 160 P CA 2.046 65.104 63.100 -0.071 0.000 0.765 160 P CB 0.580 32.242 31.700 -0.062 0.000 0.823 161 G N 2.337 111.070 108.800 -0.112 0.000 2.725 161 G HA2 -0.192 3.759 3.960 -0.015 0.000 0.220 161 G HA3 -0.192 3.759 3.960 -0.015 0.000 0.220 161 G C -0.116 174.750 174.900 -0.057 0.000 1.357 161 G CA -0.139 44.906 45.100 -0.090 0.000 0.866 161 G HN 0.639 nan 8.290 nan 0.000 0.548 162 N N -2.551 116.133 118.700 -0.027 0.000 1.258 162 N HA -0.244 4.488 4.740 -0.015 0.000 0.141 162 N C 0.796 176.315 175.510 0.016 0.000 0.811 162 N CA 1.488 54.547 53.050 0.015 0.000 0.960 162 N CB -1.354 37.161 38.487 0.047 0.000 1.205 162 N HN 1.613 nan 8.380 nan 0.000 0.527 163 V N 2.788 122.748 119.914 0.077 0.000 2.485 163 V HA 0.002 4.114 4.120 -0.015 0.000 0.287 163 V C 1.758 177.856 176.094 0.006 0.000 1.022 163 V CA 0.437 62.804 62.300 0.112 0.000 1.067 163 V CB 0.099 32.084 31.823 0.271 0.000 0.967 163 V HN 0.353 nan 8.190 nan 0.000 0.479 164 L N 4.010 125.213 121.223 -0.034 0.000 2.298 164 L HA 0.517 4.848 4.340 -0.015 0.000 0.209 164 L C 0.886 177.728 176.870 -0.047 0.000 1.084 164 L CA 0.964 55.745 54.840 -0.098 0.000 0.816 164 L CB -0.092 41.889 42.059 -0.130 0.000 0.967 164 L HN 0.789 nan 8.230 nan 0.000 0.460 165 A N -0.867 121.946 122.820 -0.012 0.000 2.567 165 A HA 0.594 4.905 4.320 -0.015 0.000 0.291 165 A C -1.447 176.171 177.584 0.056 0.000 1.048 165 A CA -0.636 51.334 52.037 -0.112 0.000 0.661 165 A CB 0.893 19.713 19.000 -0.300 0.000 1.288 165 A HN 0.317 nan 8.150 nan 0.000 0.424 166 H N -0.960 118.161 119.070 0.085 0.000 3.017 166 H HA 0.899 5.446 4.556 -0.015 0.000 0.346 166 H C -0.681 174.494 175.328 -0.255 0.000 1.286 166 H CA -0.705 55.304 56.048 -0.064 0.000 1.120 166 H CB 1.715 31.408 29.762 -0.115 0.000 1.860 166 H HN 1.733 nan 8.280 nan 0.000 0.542 167 A N 1.072 123.805 122.820 -0.144 0.000 2.587 167 A HA 0.576 4.887 4.320 -0.015 0.000 0.293 167 A C -2.197 175.087 177.584 -0.501 0.000 1.087 167 A CA -0.772 51.127 52.037 -0.229 0.000 0.692 167 A CB 1.622 20.614 19.000 -0.013 0.000 1.291 167 A HN 0.544 nan 8.150 nan 0.000 0.407 168 Y N 0.451 120.657 120.300 -0.158 0.000 2.420 168 Y HA 0.613 5.155 4.550 -0.014 0.000 0.334 168 Y C 0.969 176.697 175.900 -0.287 0.000 1.094 168 Y CA 0.124 58.064 58.100 -0.266 0.000 1.126 168 Y CB 1.786 40.111 38.460 -0.225 0.000 1.217 168 Y HN 0.954 nan 8.280 nan 0.000 0.462 169 A N 3.421 125.978 122.820 -0.438 0.000 2.386 169 A HA 0.376 4.687 4.320 -0.015 0.000 0.246 169 A C -2.513 174.836 177.584 -0.391 0.000 1.089 169 A CA -1.383 50.307 52.037 -0.578 0.000 0.790 169 A CB -0.530 17.789 19.000 -1.134 0.000 1.042 169 A HN 0.488 nan 8.150 nan 0.000 0.497 170 P HA 0.380 nan 4.420 nan 0.000 0.265 170 P C 0.490 177.275 177.300 -0.857 0.000 1.187 170 P CA 1.385 63.841 63.100 -1.072 0.000 0.766 170 P CB 0.576 31.398 31.700 -1.464 0.000 0.820 171 G N 2.115 110.330 108.800 -0.974 0.000 2.356 171 G HA2 0.263 4.214 3.960 -0.015 0.000 0.288 171 G HA3 0.263 4.214 3.960 -0.015 0.000 0.288 171 G C -3.350 171.472 174.900 -0.131 0.000 1.302 171 G CA -0.786 44.057 45.100 -0.428 0.000 0.887 171 G HN 0.376 nan 8.290 nan 0.000 0.521 172 P HA 0.550 nan 4.420 nan 0.000 0.278 172 P C 1.098 178.403 177.300 0.008 0.000 1.258 172 P CA 1.331 64.451 63.100 0.033 0.000 0.811 172 P CB 1.280 32.982 31.700 0.004 0.000 1.063 173 G N 1.421 110.241 108.800 0.032 0.000 2.561 173 G HA2 -0.367 3.584 3.960 -0.015 0.000 0.289 173 G HA3 -0.367 3.584 3.960 -0.015 0.000 0.289 173 G C 0.958 175.849 174.900 -0.015 0.000 1.169 173 G CA 0.292 45.392 45.100 -0.001 0.000 0.980 173 G HN 0.546 nan 8.290 nan 0.000 0.550 174 I N 2.299 122.810 120.570 -0.098 0.000 2.567 174 I HA -0.042 4.119 4.170 -0.015 0.000 0.257 174 I C 1.022 177.012 176.117 -0.212 0.000 1.184 174 I CA 0.507 61.689 61.300 -0.196 0.000 1.451 174 I CB -0.374 37.388 38.000 -0.396 0.000 1.089 174 I HN 0.377 nan 8.210 nan 0.000 0.441 175 N N 1.234 119.850 118.700 -0.140 0.000 2.454 175 N HA 0.047 4.778 4.740 -0.015 0.000 0.254 175 N C 0.984 176.546 175.510 0.087 0.000 1.228 175 N CA 1.300 54.309 53.050 -0.068 0.000 0.900 175 N CB 1.013 39.406 38.487 -0.156 0.000 1.089 175 N HN 0.456 nan 8.380 nan 0.000 0.449 176 G N 1.513 110.400 108.800 0.144 0.000 2.284 176 G HA2 -0.243 3.708 3.960 -0.015 0.000 0.247 176 G HA3 -0.243 3.708 3.960 -0.015 0.000 0.247 176 G C -0.173 174.878 174.900 0.252 0.000 1.012 176 G CA 0.045 45.359 45.100 0.355 0.000 0.618 176 G HN 0.588 nan 8.290 nan 0.000 0.521 177 D N 1.118 121.626 120.400 0.180 0.000 2.339 177 D HA 0.630 5.262 4.640 -0.015 0.000 0.245 177 D C 0.484 176.775 176.300 -0.015 0.000 1.115 177 D CA 0.983 55.042 54.000 0.098 0.000 0.917 177 D CB 1.401 42.246 40.800 0.075 0.000 1.192 177 D HN 0.915 nan 8.370 nan 0.000 0.428 178 A N 1.738 124.502 122.820 -0.094 0.000 2.343 178 A HA 0.536 4.847 4.320 -0.015 0.000 0.308 178 A C -1.148 176.300 177.584 -0.225 0.000 1.092 178 A CA -0.662 51.245 52.037 -0.217 0.000 0.751 178 A CB 0.626 19.544 19.000 -0.136 0.000 1.203 178 A HN 0.668 nan 8.150 nan 0.000 0.452 179 H N 0.652 119.621 119.070 -0.168 0.000 2.495 179 H HA 0.607 5.154 4.556 -0.014 0.000 0.348 179 H C -1.498 173.564 175.328 -0.444 0.000 1.113 179 H CA -0.496 55.471 56.048 -0.136 0.000 1.195 179 H CB 1.850 31.688 29.762 0.128 0.000 1.521 179 H HN 0.570 nan 8.280 nan 0.000 0.509 180 F N 0.808 120.650 119.950 -0.180 0.000 2.469 180 F HA 0.125 4.644 4.527 -0.014 0.000 0.332 180 F C 0.309 175.901 175.800 -0.346 0.000 1.103 180 F CA -0.973 56.801 58.000 -0.376 0.000 0.979 180 F CB 1.334 39.780 39.000 -0.923 0.000 1.137 180 F HN 0.513 nan 8.300 nan 0.000 0.463 181 D N 2.265 122.386 120.400 -0.465 0.000 2.338 181 D HA 0.010 4.641 4.640 -0.015 0.000 0.255 181 D C 0.336 176.739 176.300 0.172 0.000 1.237 181 D CA 0.284 53.877 54.000 -0.679 0.000 0.883 181 D CB 0.581 40.740 40.800 -1.068 0.000 1.087 181 D HN 0.447 nan 8.370 nan 0.000 0.485 182 D N 2.330 122.871 120.400 0.235 0.000 2.336 182 D HA -0.036 4.595 4.640 -0.015 0.000 0.229 182 D C 0.378 176.763 176.300 0.142 0.000 1.061 182 D CA 0.098 54.311 54.000 0.355 0.000 0.875 182 D CB 0.372 41.363 40.800 0.319 0.000 0.904 182 D HN 0.408 nan 8.370 nan 0.000 0.525 183 D N 0.223 120.644 120.400 0.036 0.000 2.340 183 D HA -0.027 4.605 4.640 -0.015 0.000 0.220 183 D C 0.446 176.671 176.300 -0.126 0.000 1.039 183 D CA 0.362 54.347 54.000 -0.024 0.000 0.866 183 D CB 0.506 41.299 40.800 -0.011 0.000 0.913 183 D HN 0.235 nan 8.370 nan 0.000 0.523 184 E N 0.584 120.643 120.200 -0.234 0.000 2.345 184 E HA 0.117 4.459 4.350 -0.015 0.000 0.259 184 E C 0.210 176.494 176.600 -0.527 0.000 1.117 184 E CA -0.222 55.869 56.400 -0.514 0.000 0.913 184 E CB 0.944 30.021 29.700 -1.039 0.000 1.057 184 E HN 0.049 nan 8.360 nan 0.000 0.432 185 Q N 1.753 121.263 119.800 -0.483 0.000 2.390 185 Q HA 0.142 4.473 4.340 -0.015 0.000 0.249 185 Q C -1.158 174.620 176.000 -0.369 0.000 0.996 185 Q CA -0.477 55.135 55.803 -0.319 0.000 0.899 185 Q CB 0.380 29.024 28.738 -0.157 0.000 1.216 185 Q HN 0.384 nan 8.270 nan 0.000 0.465 186 W N 2.882 124.170 121.300 -0.020 0.000 2.238 186 W HA 0.209 4.860 4.660 -0.016 0.000 0.321 186 W C 0.748 177.262 176.519 -0.008 0.000 1.293 186 W CA -0.171 57.169 57.345 -0.009 0.000 1.204 186 W CB 1.107 30.570 29.460 0.005 0.000 1.167 186 W HN 0.480 nan 8.180 nan 0.000 0.553 187 T N -0.972 113.738 114.554 0.261 0.000 2.916 187 T HA 0.369 4.710 4.350 -0.015 0.000 0.292 187 T C 0.376 175.174 174.700 0.164 0.000 1.064 187 T CA -1.129 61.065 62.100 0.157 0.000 1.011 187 T CB 1.962 70.886 68.868 0.093 0.000 1.152 187 T HN 0.599 nan 8.240 nan 0.000 0.510 188 K N -0.050 120.415 120.400 0.107 0.000 2.374 188 K HA 0.196 4.507 4.320 -0.015 0.000 0.196 188 K C -0.345 176.302 176.600 0.079 0.000 1.023 188 K CA -0.187 56.154 56.287 0.091 0.000 1.103 188 K CB -0.144 32.388 32.500 0.053 0.000 0.848 188 K HN 0.731 nan 8.250 nan 0.000 0.528 189 D N 0.267 120.714 120.400 0.079 0.000 2.487 189 D HA -0.005 4.626 4.640 -0.015 0.000 0.262 189 D C 0.720 177.071 176.300 0.084 0.000 1.130 189 D CA -0.544 53.496 54.000 0.067 0.000 1.038 189 D CB 0.972 41.800 40.800 0.048 0.000 1.142 189 D HN 0.013 nan 8.370 nan 0.000 0.575 190 T N -4.598 109.998 114.554 0.070 0.000 3.129 190 T HA 0.083 4.424 4.350 -0.015 0.000 0.251 190 T C 1.123 175.870 174.700 0.077 0.000 1.117 190 T CA 0.262 62.409 62.100 0.079 0.000 1.034 190 T CB -0.494 68.414 68.868 0.067 0.000 0.968 190 T HN 0.353 nan 8.240 nan 0.000 0.526 191 T N 0.732 115.326 114.554 0.067 0.000 3.033 191 T HA 0.356 4.697 4.350 -0.015 0.000 0.248 191 T C 1.459 176.195 174.700 0.061 0.000 1.040 191 T CA 0.542 62.675 62.100 0.056 0.000 1.133 191 T CB -0.155 68.736 68.868 0.037 0.000 0.895 191 T HN 0.599 nan 8.240 nan 0.000 0.465 192 G N 0.994 109.828 108.800 0.057 0.000 2.773 192 G HA2 0.357 4.309 3.960 -0.015 0.000 0.186 192 G HA3 0.357 4.309 3.960 -0.015 0.000 0.186 192 G C -0.516 174.416 174.900 0.054 0.000 1.411 192 G CA -0.381 44.735 45.100 0.027 0.000 1.054 192 G HN 0.185 nan 8.290 nan 0.000 0.579 193 T N 1.883 116.384 114.554 -0.089 0.000 2.848 193 T HA 0.135 4.476 4.350 -0.015 0.000 0.283 193 T C 0.417 175.150 174.700 0.056 0.000 0.919 193 T CA -0.190 61.788 62.100 -0.202 0.000 1.071 193 T CB -0.334 68.147 68.868 -0.645 0.000 0.912 193 T HN 0.411 nan 8.240 nan 0.000 0.570 194 N N 3.437 122.291 118.700 0.256 0.000 2.442 194 N HA 0.023 4.754 4.740 -0.015 0.000 0.265 194 N C 1.007 176.763 175.510 0.410 0.000 1.138 194 N CA -0.417 52.820 53.050 0.313 0.000 0.956 194 N CB 0.838 39.485 38.487 0.266 0.000 1.067 194 N HN 0.362 nan 8.380 nan 0.000 0.474 195 L N 6.357 127.826 121.223 0.410 0.000 2.046 195 L HA -0.077 4.254 4.340 -0.015 0.000 0.208 195 L C 1.888 178.802 176.870 0.073 0.000 1.077 195 L CA 1.654 56.615 54.840 0.203 0.000 0.747 195 L CB -0.985 41.078 42.059 0.007 0.000 0.896 195 L HN 0.672 nan 8.230 nan 0.000 0.432 196 F N -0.342 119.603 119.950 -0.009 0.000 2.095 196 F HA -0.224 4.294 4.527 -0.014 0.000 0.298 196 F C 2.020 177.768 175.800 -0.085 0.000 1.104 196 F CA 1.861 59.810 58.000 -0.085 0.000 1.232 196 F CB -0.511 38.411 39.000 -0.129 0.000 0.987 196 F HN 0.061 nan 8.300 nan 0.000 0.475 197 L N -0.416 120.571 121.223 -0.393 0.000 2.046 197 L HA -0.217 4.114 4.340 -0.015 0.000 0.208 197 L C 2.416 179.186 176.870 -0.167 0.000 1.077 197 L CA 1.182 55.732 54.840 -0.483 0.000 0.747 197 L CB -0.893 41.084 42.059 -0.136 0.000 0.896 197 L HN 0.051 nan 8.230 nan 0.000 0.432 198 V N -0.013 119.970 119.914 0.114 0.000 2.427 198 V HA -0.264 3.847 4.120 -0.015 0.000 0.248 198 V C 2.727 178.975 176.094 0.255 0.000 1.051 198 V CA 1.727 64.182 62.300 0.259 0.000 1.048 198 V CB -0.884 31.206 31.823 0.444 0.000 0.666 198 V HN 0.475 nan 8.190 nan 0.000 0.456 199 A N 0.071 122.992 122.820 0.168 0.000 1.933 199 A HA -0.083 4.228 4.320 -0.015 0.000 0.218 199 A C 2.434 180.060 177.584 0.070 0.000 1.175 199 A CA 1.946 54.097 52.037 0.191 0.000 0.628 199 A CB -0.725 18.286 19.000 0.018 0.000 0.814 199 A HN 0.557 nan 8.150 nan 0.000 0.444 200 A N -0.908 121.819 122.820 -0.155 0.000 1.902 200 A HA -0.193 4.119 4.320 -0.015 0.000 0.217 200 A C 2.006 179.742 177.584 0.253 0.000 1.181 200 A CA 2.121 54.117 52.037 -0.067 0.000 0.623 200 A CB -0.885 17.796 19.000 -0.533 0.000 0.818 200 A HN 0.775 nan 8.150 nan 0.000 0.443 201 H N -0.184 118.928 119.070 0.071 0.000 2.321 201 H HA -0.097 4.449 4.556 -0.016 0.000 0.300 201 H C 1.991 177.339 175.328 0.033 0.000 1.087 201 H CA 1.933 58.043 56.048 0.104 0.000 1.319 201 H CB 0.098 29.915 29.762 0.093 0.000 1.379 201 H HN 0.395 nan 8.280 nan 0.000 0.501 202 E N 0.372 120.682 120.200 0.182 0.000 2.110 202 E HA -0.133 4.208 4.350 -0.015 0.000 0.193 202 E C 2.512 179.143 176.600 0.051 0.000 0.988 202 E CA 1.069 57.541 56.400 0.119 0.000 0.804 202 E CB -0.241 29.475 29.700 0.028 0.000 0.745 202 E HN 0.614 nan 8.360 nan 0.000 0.458 203 I N 1.014 121.623 120.570 0.065 0.000 2.361 203 I HA -0.161 4.000 4.170 -0.015 0.000 0.251 203 I C 2.434 178.416 176.117 -0.226 0.000 1.133 203 I CA 1.081 62.375 61.300 -0.009 0.000 1.413 203 I CB -0.498 37.516 38.000 0.024 0.000 1.073 203 I HN 0.103 nan 8.210 nan 0.000 0.424 204 G N 0.345 108.985 108.800 -0.266 0.000 2.469 204 G HA2 -0.280 3.672 3.960 -0.015 0.000 0.219 204 G HA3 -0.280 3.672 3.960 -0.015 0.000 0.219 204 G C 1.513 176.210 174.900 -0.338 0.000 1.150 204 G CA 0.891 45.625 45.100 -0.611 0.000 0.763 204 G HN 0.359 nan 8.290 nan 0.000 0.561 205 H N 0.880 119.904 119.070 -0.077 0.000 2.321 205 H HA -0.021 4.525 4.556 -0.017 0.000 0.300 205 H C 3.045 178.453 175.328 0.133 0.000 1.087 205 H CA 1.412 57.539 56.048 0.130 0.000 1.319 205 H CB -0.650 29.189 29.762 0.128 0.000 1.379 205 H HN 0.290 nan 8.280 nan 0.000 0.501 206 S N 0.478 116.293 115.700 0.191 0.000 2.420 206 S HA -0.104 4.357 4.470 -0.015 0.000 0.237 206 S C 1.902 176.713 174.600 0.351 0.000 1.023 206 S CA 0.722 59.054 58.200 0.220 0.000 0.991 206 S CB -0.074 63.245 63.200 0.199 0.000 0.792 206 S HN 0.112 nan 8.310 nan 0.000 0.488 207 L N -0.125 121.224 121.223 0.211 0.000 2.567 207 L HA 0.313 4.645 4.340 -0.015 0.000 0.225 207 L C 1.742 178.781 176.870 0.283 0.000 1.119 207 L CA 0.950 55.967 54.840 0.295 0.000 0.871 207 L CB -0.720 41.331 42.059 -0.012 0.000 1.036 207 L HN 0.451 nan 8.230 nan 0.000 0.459 208 G N -1.236 107.706 108.800 0.236 0.000 2.192 208 G HA2 -0.185 3.766 3.960 -0.015 0.000 0.193 208 G HA3 -0.185 3.766 3.960 -0.015 0.000 0.193 208 G C -0.080 174.991 174.900 0.285 0.000 0.999 208 G CA -0.379 44.906 45.100 0.309 0.000 0.659 208 G HN 0.089 nan 8.290 nan 0.000 0.503 209 L N 0.950 122.248 121.223 0.125 0.000 2.326 209 L HA 0.813 5.144 4.340 -0.015 0.000 0.278 209 L C 0.732 177.510 176.870 -0.155 0.000 1.092 209 L CA -0.835 53.983 54.840 -0.038 0.000 0.810 209 L CB 0.717 42.696 42.059 -0.134 0.000 1.153 209 L HN 0.120 nan 8.230 nan 0.000 0.439 210 F N 2.571 122.178 119.950 -0.571 0.000 2.537 210 F HA 0.404 4.917 4.527 -0.023 0.000 0.232 210 F C 0.358 175.952 175.800 -0.342 0.000 1.007 210 F CA -0.621 56.909 58.000 -0.783 0.000 1.042 210 F CB 0.264 38.645 39.000 -1.032 0.000 2.119 210 F HN 0.486 nan 8.300 nan 0.000 0.625 211 H N -0.514 117.881 119.070 -1.126 0.000 2.467 211 H HA 0.415 4.960 4.556 -0.017 0.000 0.331 211 H C -0.680 174.482 175.328 -0.277 0.000 1.120 211 H CA -0.759 54.918 56.048 -0.617 0.000 1.270 211 H CB 1.507 30.812 29.762 -0.761 0.000 1.466 211 H HN 0.336 nan 8.280 nan 0.000 0.504 212 S N 0.950 116.703 115.700 0.088 0.000 2.617 212 S HA 0.429 4.890 4.470 -0.015 0.000 0.283 212 S C 0.983 175.684 174.600 0.168 0.000 1.189 212 S CA -0.242 58.041 58.200 0.137 0.000 1.036 212 S CB 1.024 64.352 63.200 0.213 0.000 1.014 212 S HN 0.775 nan 8.310 nan 0.000 0.522 213 A N 3.485 126.395 122.820 0.149 0.000 2.132 213 A HA 0.189 4.500 4.320 -0.015 0.000 0.213 213 A C 1.015 178.742 177.584 0.238 0.000 1.154 213 A CA 0.072 52.224 52.037 0.192 0.000 0.753 213 A CB -0.457 18.601 19.000 0.097 0.000 0.826 213 A HN 0.763 nan 8.150 nan 0.000 0.469 214 N N 1.585 120.386 118.700 0.168 0.000 2.434 214 N HA -0.023 4.708 4.740 -0.015 0.000 0.268 214 N C 1.311 176.781 175.510 -0.068 0.000 1.256 214 N CA 1.011 54.096 53.050 0.058 0.000 0.914 214 N CB 0.870 39.398 38.487 0.069 0.000 1.088 214 N HN 0.401 nan 8.380 nan 0.000 0.478 215 T N 0.288 114.638 114.554 -0.341 0.000 3.025 215 T HA -0.082 4.260 4.350 -0.015 0.000 0.270 215 T C 1.159 175.565 174.700 -0.490 0.000 1.126 215 T CA 1.012 62.608 62.100 -0.839 0.000 1.105 215 T CB 0.062 68.558 68.868 -0.618 0.000 0.884 215 T HN 0.587 nan 8.240 nan 0.000 0.522 216 E N 0.464 120.532 120.200 -0.220 0.000 2.415 216 E HA 0.396 4.737 4.350 -0.015 0.000 0.197 216 E C 0.896 177.484 176.600 -0.021 0.000 1.007 216 E CA -0.154 56.182 56.400 -0.107 0.000 0.890 216 E CB 0.232 29.881 29.700 -0.085 0.000 0.891 216 E HN 0.692 nan 8.360 nan 0.000 0.496 217 A N 0.971 123.811 122.820 0.034 0.000 2.407 217 A HA 0.065 4.377 4.320 -0.015 0.000 0.248 217 A C 0.938 178.641 177.584 0.197 0.000 1.082 217 A CA -0.267 51.840 52.037 0.116 0.000 0.785 217 A CB 0.471 19.574 19.000 0.172 0.000 1.020 217 A HN 0.287 nan 8.150 nan 0.000 0.489 218 L N 1.955 123.287 121.223 0.181 0.000 2.043 218 L HA -0.159 4.172 4.340 -0.015 0.000 0.212 218 L C 1.809 178.929 176.870 0.417 0.000 1.075 218 L CA 2.039 57.050 54.840 0.284 0.000 0.752 218 L CB -0.383 41.826 42.059 0.249 0.000 0.891 218 L HN 0.693 nan 8.230 nan 0.000 0.432 219 M N -1.333 118.468 119.600 0.335 0.000 2.633 219 M HA 0.030 4.501 4.480 -0.015 0.000 0.226 219 M C 0.030 176.559 176.300 0.383 0.000 1.137 219 M CA -0.347 55.132 55.300 0.299 0.000 1.020 219 M CB -1.695 30.982 32.600 0.129 0.000 1.675 219 M HN 0.151 nan 8.290 nan 0.000 0.500 220 Y N 4.334 124.755 120.300 0.202 0.000 2.702 220 Y HA 0.029 4.568 4.550 -0.018 0.000 0.336 220 Y C -1.208 174.691 175.900 -0.002 0.000 1.235 220 Y CA -0.850 57.300 58.100 0.084 0.000 1.492 220 Y CB 0.574 39.085 38.460 0.086 0.000 1.308 220 Y HN 0.095 nan 8.280 nan 0.000 0.589 221 P HA 0.005 nan 4.420 nan 0.000 0.245 221 P C -0.730 176.295 177.300 -0.458 0.000 1.212 221 P CA 0.968 63.567 63.100 -0.835 0.000 0.774 221 P CB 0.327 31.381 31.700 -1.075 0.000 0.999 222 L N -0.247 120.781 121.223 -0.325 0.000 2.341 222 L HA 0.391 4.722 4.340 -0.015 0.000 0.278 222 L C 0.183 177.132 176.870 0.131 0.000 1.005 222 L CA -1.522 53.293 54.840 -0.041 0.000 0.818 222 L CB 1.336 43.422 42.059 0.045 0.000 1.259 222 L HN -0.146 nan 8.230 nan 0.000 0.418 223 Y N 3.500 123.793 120.300 -0.012 0.000 2.497 223 Y HA 0.266 4.807 4.550 -0.015 0.000 0.334 223 Y C 0.049 176.016 175.900 0.110 0.000 1.199 223 Y CA 0.168 58.251 58.100 -0.030 0.000 1.425 223 Y CB 0.291 38.718 38.460 -0.055 0.000 1.291 223 Y HN 0.682 nan 8.280 nan 0.000 0.562 224 H N 0.805 119.331 119.070 -0.907 0.000 2.967 224 H HA 0.638 5.184 4.556 -0.016 0.000 0.318 224 H C -1.214 173.618 175.328 -0.826 0.000 1.375 224 H CA -0.572 55.031 56.048 -0.741 0.000 1.132 224 H CB 0.464 30.069 29.762 -0.260 0.000 1.848 224 H HN 0.535 nan 8.280 nan 0.000 0.524 225 S N 0.489 115.972 115.700 -0.361 0.000 2.788 225 S HA 0.761 5.222 4.470 -0.015 0.000 0.291 225 S C -0.670 173.969 174.600 0.065 0.000 1.061 225 S CA -1.015 57.069 58.200 -0.192 0.000 0.923 225 S CB 0.951 64.119 63.200 -0.053 0.000 1.339 225 S HN 0.583 nan 8.310 nan 0.000 0.591 226 L N 0.336 121.603 121.223 0.073 0.000 2.333 226 L HA 0.483 4.814 4.340 -0.015 0.000 0.263 226 L C 1.436 178.351 176.870 0.074 0.000 1.014 226 L CA -0.616 54.285 54.840 0.102 0.000 0.820 226 L CB 2.257 44.398 42.059 0.136 0.000 1.352 226 L HN 1.024 nan 8.230 nan 0.000 0.421 227 T N -3.900 110.689 114.554 0.059 0.000 2.985 227 T HA -0.043 4.298 4.350 -0.015 0.000 0.266 227 T C 0.281 175.010 174.700 0.048 0.000 1.076 227 T CA 0.719 62.846 62.100 0.045 0.000 1.135 227 T CB -0.045 68.841 68.868 0.030 0.000 0.890 227 T HN 0.508 nan 8.240 nan 0.000 0.480 228 D N -0.111 120.323 120.400 0.058 0.000 2.575 228 D HA 0.328 4.959 4.640 -0.015 0.000 0.250 228 D C 0.503 176.855 176.300 0.086 0.000 1.279 228 D CA -0.792 53.242 54.000 0.056 0.000 0.925 228 D CB 1.278 42.101 40.800 0.039 0.000 1.261 228 D HN -0.110 nan 8.370 nan 0.000 0.567 229 L N 3.084 124.359 121.223 0.087 0.000 2.265 229 L HA -0.057 4.274 4.340 -0.015 0.000 0.215 229 L C 2.443 179.388 176.870 0.125 0.000 1.117 229 L CA 1.992 56.905 54.840 0.121 0.000 0.782 229 L CB -0.923 41.181 42.059 0.074 0.000 0.914 229 L HN 0.735 nan 8.230 nan 0.000 0.441 230 T N -4.221 110.375 114.554 0.070 0.000 3.072 230 T HA -0.111 4.231 4.350 -0.015 0.000 0.266 230 T C 1.878 176.620 174.700 0.071 0.000 1.127 230 T CA 0.283 62.416 62.100 0.055 0.000 1.107 230 T CB -0.197 68.683 68.868 0.021 0.000 0.910 230 T HN 0.143 nan 8.240 nan 0.000 0.513 231 R N 0.242 120.793 120.500 0.084 0.000 2.280 231 R HA 0.246 4.577 4.340 -0.015 0.000 0.207 231 R C 0.502 176.840 176.300 0.063 0.000 1.043 231 R CA -0.328 55.807 56.100 0.059 0.000 1.006 231 R CB -1.147 29.183 30.300 0.049 0.000 0.885 231 R HN 0.557 nan 8.270 nan 0.000 0.467 232 F N 2.105 122.077 119.950 0.036 0.000 2.578 232 F HA 0.058 4.576 4.527 -0.015 0.000 0.376 232 F C 0.576 176.395 175.800 0.032 0.000 1.085 232 F CA 0.456 58.493 58.000 0.062 0.000 1.260 232 F CB 0.403 39.499 39.000 0.160 0.000 1.095 232 F HN -0.184 nan 8.300 nan 0.000 0.573 233 R N 5.826 125.623 120.500 -1.171 0.000 2.629 233 R HA 0.349 4.680 4.340 -0.015 0.000 0.266 233 R C -1.939 173.794 176.300 -0.944 0.000 1.051 233 R CA -1.117 54.506 56.100 -0.795 0.000 0.895 233 R CB 1.333 31.421 30.300 -0.354 0.000 1.246 233 R HN 0.654 nan 8.270 nan 0.000 0.459 234 L N 3.042 123.914 121.223 -0.585 0.000 2.499 234 L HA 0.097 4.428 4.340 -0.015 0.000 0.273 234 L C 0.379 177.110 176.870 -0.231 0.000 1.195 234 L CA 0.853 55.474 54.840 -0.365 0.000 0.882 234 L CB 0.956 42.837 42.059 -0.297 0.000 1.133 234 L HN 0.736 nan 8.230 nan 0.000 0.483 235 S N 3.375 118.985 115.700 -0.150 0.000 2.624 235 S HA 0.132 4.593 4.470 -0.015 0.000 0.263 235 S C 0.840 175.421 174.600 -0.031 0.000 1.287 235 S CA -0.492 57.661 58.200 -0.077 0.000 0.990 235 S CB 0.752 63.931 63.200 -0.035 0.000 0.950 235 S HN 0.623 nan 8.310 nan 0.000 0.561 236 Q N 0.542 120.337 119.800 -0.009 0.000 2.170 236 Q HA -0.126 4.206 4.340 -0.015 0.000 0.203 236 Q C 1.602 177.635 176.000 0.055 0.000 0.976 236 Q CA 1.848 57.661 55.803 0.017 0.000 0.858 236 Q CB -0.820 27.933 28.738 0.024 0.000 0.907 236 Q HN 0.963 nan 8.270 nan 0.000 0.433 237 D N 0.494 120.945 120.400 0.084 0.000 2.117 237 D HA -0.155 4.476 4.640 -0.015 0.000 0.197 237 D C 1.143 177.531 176.300 0.147 0.000 0.987 237 D CA 1.353 55.453 54.000 0.166 0.000 0.829 237 D CB 0.132 41.038 40.800 0.176 0.000 0.961 237 D HN 0.183 nan 8.370 nan 0.000 0.460 238 D N -0.151 120.320 120.400 0.119 0.000 2.144 238 D HA -0.118 4.513 4.640 -0.015 0.000 0.200 238 D C 2.317 178.701 176.300 0.140 0.000 0.978 238 D CA 0.662 54.762 54.000 0.167 0.000 0.833 238 D CB -0.108 40.788 40.800 0.160 0.000 0.961 238 D HN 0.401 nan 8.370 nan 0.000 0.470 239 I N 1.433 122.039 120.570 0.060 0.000 2.252 239 I HA -0.231 3.930 4.170 -0.015 0.000 0.245 239 I C 2.016 178.118 176.117 -0.025 0.000 1.102 239 I CA 0.724 62.052 61.300 0.047 0.000 1.385 239 I CB -0.261 37.751 38.000 0.020 0.000 1.064 239 I HN -0.107 nan 8.210 nan 0.000 0.414 240 N N 1.307 119.965 118.700 -0.071 0.000 2.120 240 N HA -0.124 4.607 4.740 -0.015 0.000 0.188 240 N C 1.917 177.042 175.510 -0.642 0.000 1.024 240 N CA 1.650 54.595 53.050 -0.175 0.000 0.852 240 N CB -0.792 37.706 38.487 0.018 0.000 1.003 240 N HN 0.422 nan 8.380 nan 0.000 0.424 241 G N 0.843 109.044 108.800 -0.998 0.000 2.404 241 G HA2 -0.183 3.768 3.960 -0.015 0.000 0.215 241 G HA3 -0.183 3.768 3.960 -0.015 0.000 0.215 241 G C 1.600 176.138 174.900 -0.603 0.000 1.174 241 G CA 0.369 44.507 45.100 -1.604 0.000 0.780 241 G HN 0.275 nan 8.290 nan 0.000 0.537 242 I N 0.491 120.942 120.570 -0.199 0.000 2.439 242 I HA -0.041 4.120 4.170 -0.015 0.000 0.251 242 I C 2.679 178.817 176.117 0.035 0.000 1.139 242 I CA 1.079 62.386 61.300 0.013 0.000 1.438 242 I CB -0.065 38.088 38.000 0.254 0.000 1.085 242 I HN 0.222 nan 8.210 nan 0.000 0.427 243 Q N -0.616 119.174 119.800 -0.016 0.000 2.435 243 Q HA -0.085 4.246 4.340 -0.015 0.000 0.207 243 Q C 2.179 178.145 176.000 -0.057 0.000 0.956 243 Q CA 1.162 56.971 55.803 0.010 0.000 0.917 243 Q CB -0.193 28.558 28.738 0.021 0.000 0.997 243 Q HN 0.642 nan 8.270 nan 0.000 0.497 244 S N -0.131 115.474 115.700 -0.159 0.000 2.453 244 S HA -0.052 4.409 4.470 -0.015 0.000 0.231 244 S C 1.683 176.197 174.600 -0.145 0.000 1.005 244 S CA 0.437 58.565 58.200 -0.122 0.000 0.949 244 S CB 0.101 63.237 63.200 -0.106 0.000 0.774 244 S HN 0.158 nan 8.310 nan 0.000 0.510 245 L N -0.308 120.760 121.223 -0.257 0.000 2.168 245 L HA 0.368 4.699 4.340 -0.015 0.000 0.203 245 L C 1.482 177.969 176.870 -0.638 0.000 1.078 245 L CA 1.392 55.911 54.840 -0.534 0.000 0.780 245 L CB -1.145 40.410 42.059 -0.839 0.000 0.939 245 L HN 0.376 nan 8.230 nan 0.000 0.451 246 Y N -1.089 119.220 120.300 0.016 0.000 2.453 246 Y HA 0.561 5.104 4.550 -0.012 0.000 0.247 246 Y C 1.363 177.276 175.900 0.020 0.000 1.124 246 Y CA -0.052 58.064 58.100 0.027 0.000 1.243 246 Y CB 0.007 38.489 38.460 0.037 0.000 1.213 246 Y HN 0.133 nan 8.280 nan 0.000 0.523 247 G N 1.398 110.260 108.800 0.104 0.000 2.796 247 G HA2 -0.165 3.786 3.960 -0.015 0.000 0.571 247 G HA3 -0.165 3.786 3.960 -0.015 0.000 0.571 247 G C -2.944 172.012 174.900 0.093 0.000 1.370 247 G CA -0.897 44.250 45.100 0.077 0.000 0.856 247 G HN -0.002 nan 8.290 nan 0.000 0.538 248 P HA 0.409 nan 4.420 nan 0.000 0.278 248 P C -2.571 174.762 177.300 0.055 0.000 1.266 248 P CA -1.343 61.792 63.100 0.058 0.000 0.807 248 P CB 0.843 32.568 31.700 0.040 0.000 1.094 249 P HA 0.280 nan 4.420 nan 0.000 0.275 249 P C -2.465 174.850 177.300 0.025 0.000 1.227 249 P CA -1.426 61.695 63.100 0.036 0.000 0.781 249 P CB -0.891 30.830 31.700 0.035 0.000 0.906 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.108 63.100 0.013 0.000 0.800 250 P CB 0.000 31.704 31.700 0.007 0.000 0.726