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 2p9r_1_B DATA FIRST_RESID 103 DATA SEQUENCE DSLVFVQTDK SIYKPGQTVK FRVVSMDENF HPLNELIPLV YIQDPKGNRI DATA SEQUENCE AQWQSFQLEG GLKQFSFPLS SEPFQGSYKV VVQKKSGGRT EHPFTVE 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 103 D HA 0.000 nan 4.640 nan 0.000 0.175 103 D C 0.000 176.285 176.300 -0.024 0.000 2.045 103 D CA 0.000 53.988 54.000 -0.019 0.000 0.868 103 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 104 S N 2.139 117.821 115.700 -0.030 0.000 2.593 104 S HA 0.541 5.002 4.470 -0.016 0.000 0.269 104 S C -0.205 174.342 174.600 -0.088 0.000 1.334 104 S CA -0.580 57.599 58.200 -0.035 0.000 1.015 104 S CB 0.783 63.967 63.200 -0.028 0.000 0.912 104 S HN 0.367 nan 8.310 nan 0.000 0.541 105 L N 2.528 123.693 121.223 -0.097 0.000 2.276 105 L HA 0.467 4.798 4.340 -0.016 0.000 0.286 105 L C -0.524 176.029 176.870 -0.528 0.000 1.024 105 L CA -0.294 54.379 54.840 -0.278 0.000 0.826 105 L CB 1.294 43.352 42.059 -0.001 0.000 1.211 105 L HN 0.623 nan 8.230 nan 0.000 0.422 106 V N 4.224 123.708 119.914 -0.716 0.000 2.427 106 V HA 0.587 4.697 4.120 -0.016 0.000 0.286 106 V C -0.354 175.208 176.094 -0.887 0.000 1.034 106 V CA -0.510 61.460 62.300 -0.550 0.000 0.893 106 V CB 1.250 32.926 31.823 -0.245 0.000 0.982 106 V HN 0.418 nan 8.190 nan 0.000 0.452 107 F N 2.961 122.930 119.950 0.032 0.000 2.613 107 F HA 0.774 5.308 4.527 0.011 0.000 0.310 107 F C -0.202 175.608 175.800 0.016 0.000 1.085 107 F CA -1.079 56.930 58.000 0.015 0.000 0.945 107 F CB 2.144 41.146 39.000 0.004 0.000 1.298 107 F HN 0.400 nan 8.300 nan 0.000 0.455 108 V N 0.985 120.996 119.914 0.162 0.000 2.823 108 V HA 0.786 4.896 4.120 -0.016 0.000 0.312 108 V C -1.470 174.523 176.094 -0.167 0.000 1.072 108 V CA -0.200 62.130 62.300 0.049 0.000 0.937 108 V CB 2.136 33.959 31.823 -0.000 0.000 1.013 108 V HN 0.899 nan 8.190 nan 0.000 0.430 109 Q N 2.670 122.391 119.800 -0.131 0.000 2.345 109 Q HA 0.667 4.998 4.340 -0.016 0.000 0.275 109 Q C -0.935 175.044 176.000 -0.035 0.000 1.063 109 Q CA -0.695 54.946 55.803 -0.271 0.000 0.819 109 Q CB 2.740 31.415 28.738 -0.105 0.000 1.356 109 Q HN 1.000 nan 8.270 nan 0.000 0.418 110 T N -2.818 111.747 114.554 0.018 0.000 2.940 110 T HA 0.228 4.569 4.350 -0.016 0.000 0.288 110 T C 0.538 175.337 174.700 0.163 0.000 1.033 110 T CA -0.761 61.466 62.100 0.212 0.000 1.033 110 T CB 1.008 70.074 68.868 0.330 0.000 1.079 110 T HN 0.683 nan 8.240 nan 0.000 0.496 111 D N 0.012 120.514 120.400 0.171 0.000 2.348 111 D HA 0.037 4.668 4.640 -0.016 0.000 0.216 111 D C 0.164 176.469 176.300 0.009 0.000 0.970 111 D CA 0.506 54.557 54.000 0.085 0.000 0.889 111 D CB 0.067 40.913 40.800 0.078 0.000 0.912 111 D HN 0.557 nan 8.370 nan 0.000 0.524 112 K N -1.324 119.059 120.400 -0.028 0.000 2.556 112 K HA 0.329 4.639 4.320 -0.016 0.000 0.274 112 K C 0.162 176.659 176.600 -0.171 0.000 0.966 112 K CA -0.352 55.767 56.287 -0.280 0.000 0.865 112 K CB 2.052 34.085 32.500 -0.778 0.000 1.444 112 K HN -0.133 nan 8.250 nan 0.000 0.433 113 S N 0.070 115.704 115.700 -0.109 0.000 2.503 113 S HA 0.238 4.699 4.470 -0.016 0.000 0.215 113 S C 0.579 175.228 174.600 0.081 0.000 1.003 113 S CA -0.164 58.074 58.200 0.063 0.000 0.910 113 S CB 0.125 63.365 63.200 0.066 0.000 0.790 113 S HN 0.559 nan 8.310 nan 0.000 0.514 114 I N 0.735 121.236 120.570 -0.115 0.000 2.571 114 I HA 0.556 4.716 4.170 -0.016 0.000 0.289 114 I C -1.933 174.066 176.117 -0.197 0.000 1.115 114 I CA -1.127 60.172 61.300 -0.002 0.000 1.045 114 I CB 1.601 39.617 38.000 0.026 0.000 1.238 114 I HN 0.028 nan 8.210 nan 0.000 0.424 115 Y N 5.744 126.089 120.300 0.075 0.000 2.587 115 Y HA 0.549 5.090 4.550 -0.015 0.000 0.337 115 Y C -0.109 175.816 175.900 0.043 0.000 1.065 115 Y CA -0.738 57.380 58.100 0.030 0.000 1.126 115 Y CB 1.451 39.902 38.460 -0.016 0.000 1.279 115 Y HN 0.346 nan 8.280 nan 0.000 0.489 116 K N 1.327 121.841 120.400 0.191 0.000 2.168 116 K HA 0.315 4.626 4.320 -0.016 0.000 0.239 116 K C -1.964 174.707 176.600 0.118 0.000 0.999 116 K CA -1.728 54.633 56.287 0.123 0.000 0.900 116 K CB 0.813 33.359 32.500 0.077 0.000 1.111 116 K HN 0.256 nan 8.250 nan 0.000 0.452 117 P HA -0.225 nan 4.420 nan 0.000 0.217 117 P C 0.760 178.093 177.300 0.054 0.000 1.158 117 P CA 1.511 64.658 63.100 0.079 0.000 0.887 117 P CB 0.136 31.874 31.700 0.064 0.000 0.792 118 G N -2.058 106.766 108.800 0.040 0.000 3.337 118 G HA2 0.047 3.997 3.960 -0.016 0.000 0.246 118 G HA3 0.047 3.997 3.960 -0.016 0.000 0.246 118 G C 0.317 175.220 174.900 0.005 0.000 1.131 118 G CA -0.094 45.014 45.100 0.015 0.000 0.773 118 G HN 0.292 nan 8.290 nan 0.000 0.544 119 Q N 0.195 120.015 119.800 0.033 0.000 2.312 119 Q HA 0.425 4.755 4.340 -0.016 0.000 0.236 119 Q C 0.023 176.012 176.000 -0.020 0.000 0.965 119 Q CA -0.146 55.684 55.803 0.045 0.000 0.894 119 Q CB 1.210 30.037 28.738 0.148 0.000 1.225 119 Q HN 0.146 nan 8.270 nan 0.000 0.478 120 T N -0.765 113.778 114.554 -0.018 0.000 2.767 120 T HA 0.390 4.731 4.350 -0.016 0.000 0.284 120 T C -0.466 174.179 174.700 -0.091 0.000 0.973 120 T CA -0.758 61.292 62.100 -0.084 0.000 0.996 120 T CB 0.535 69.365 68.868 -0.063 0.000 0.927 120 T HN 0.269 nan 8.240 nan 0.000 0.456 121 V N 6.410 126.185 119.914 -0.232 0.000 2.508 121 V HA 0.331 4.441 4.120 -0.016 0.000 0.281 121 V C 0.477 176.528 176.094 -0.072 0.000 1.041 121 V CA -0.211 61.832 62.300 -0.428 0.000 1.016 121 V CB 0.539 31.973 31.823 -0.648 0.000 0.984 121 V HN 0.837 nan 8.190 nan 0.000 0.478 122 K N 5.915 126.324 120.400 0.014 0.000 2.244 122 K HA 0.720 5.031 4.320 -0.016 0.000 0.260 122 K C -0.900 175.769 176.600 0.114 0.000 0.951 122 K CA -0.370 55.923 56.287 0.012 0.000 0.826 122 K CB 2.030 34.533 32.500 0.006 0.000 1.108 122 K HN 0.609 nan 8.250 nan 0.000 0.433 123 F N -0.210 119.731 119.950 -0.015 0.000 2.662 123 F HA 0.661 5.177 4.527 -0.019 0.000 0.312 123 F C -1.300 174.507 175.800 0.012 0.000 1.113 123 F CA -1.368 56.629 58.000 -0.004 0.000 0.951 123 F CB 1.296 40.296 39.000 -0.000 0.000 1.344 123 F HN 0.480 nan 8.300 nan 0.000 0.462 124 R N 0.882 121.574 120.500 0.321 0.000 2.771 124 R HA 0.873 5.204 4.340 -0.016 0.000 0.274 124 R C -2.354 174.134 176.300 0.313 0.000 0.987 124 R CA -1.183 55.035 56.100 0.197 0.000 0.908 124 R CB 2.013 32.340 30.300 0.045 0.000 1.213 124 R HN 0.572 nan 8.270 nan 0.000 0.468 125 V N 2.148 122.236 119.914 0.290 0.000 2.459 125 V HA 0.466 4.577 4.120 -0.016 0.000 0.295 125 V C -0.493 175.734 176.094 0.222 0.000 1.029 125 V CA -0.723 61.753 62.300 0.293 0.000 0.874 125 V CB 1.740 33.816 31.823 0.422 0.000 0.985 125 V HN 0.570 nan 8.190 nan 0.000 0.438 126 V N 3.491 123.533 119.914 0.214 0.000 2.555 126 V HA 0.680 4.791 4.120 -0.016 0.000 0.302 126 V C -0.099 176.112 176.094 0.195 0.000 1.038 126 V CA -0.339 62.088 62.300 0.211 0.000 0.887 126 V CB 2.006 33.983 31.823 0.256 0.000 0.991 126 V HN 0.850 nan 8.190 nan 0.000 0.434 127 S N 6.262 122.057 115.700 0.158 0.000 2.672 127 S HA 0.807 5.268 4.470 -0.016 0.000 0.291 127 S C -0.809 173.865 174.600 0.123 0.000 1.145 127 S CA -0.721 57.541 58.200 0.105 0.000 1.013 127 S CB 0.892 64.135 63.200 0.070 0.000 1.017 127 S HN 0.767 nan 8.310 nan 0.000 0.487 128 M N 2.637 122.315 119.600 0.130 0.000 2.518 128 M HA 0.609 5.079 4.480 -0.016 0.000 0.300 128 M C -0.446 175.909 176.300 0.092 0.000 1.175 128 M CA -0.878 54.503 55.300 0.135 0.000 0.890 128 M CB 1.374 34.079 32.600 0.175 0.000 1.710 128 M HN 0.578 nan 8.290 nan 0.000 0.453 129 D N 1.141 121.597 120.400 0.093 0.000 2.325 129 D HA -0.040 4.590 4.640 -0.016 0.000 0.237 129 D C -0.394 175.923 176.300 0.027 0.000 1.328 129 D CA -0.182 53.858 54.000 0.068 0.000 0.918 129 D CB 0.488 41.354 40.800 0.110 0.000 1.156 129 D HN 0.592 nan 8.370 nan 0.000 0.485 130 E N 1.351 121.559 120.200 0.013 0.000 2.251 130 E HA -0.127 4.213 4.350 -0.016 0.000 0.254 130 E C 0.081 176.629 176.600 -0.087 0.000 1.191 130 E CA 0.493 56.880 56.400 -0.023 0.000 1.026 130 E CB -1.501 28.193 29.700 -0.009 0.000 1.095 130 E HN 0.512 nan 8.360 nan 0.000 0.446 131 N N 1.153 119.790 118.700 -0.103 0.000 4.433 131 N HA -0.271 4.460 4.740 -0.016 0.000 0.336 131 N C -0.005 175.371 175.510 -0.224 0.000 1.936 131 N CA 1.089 53.992 53.050 -0.244 0.000 2.986 131 N CB -0.300 37.892 38.487 -0.492 0.000 0.351 131 N HN 0.460 nan 8.380 nan 0.000 0.817 132 F N -1.184 118.682 119.950 -0.140 0.000 2.183 132 F HA -0.326 4.189 4.527 -0.021 0.000 0.318 132 F C 0.817 176.540 175.800 -0.129 0.000 0.575 132 F CA 0.650 58.505 58.000 -0.241 0.000 0.912 132 F CB -1.095 37.491 39.000 -0.690 0.000 4.135 132 F HN 0.837 nan 8.300 nan 0.000 0.137 133 H N 2.771 122.010 119.070 0.282 0.000 3.156 133 H HA -0.051 4.497 4.556 -0.015 0.000 0.306 133 H C -2.281 173.118 175.328 0.118 0.000 0.985 133 H CA -0.245 55.887 56.048 0.140 0.000 1.284 133 H CB -0.737 29.087 29.762 0.103 0.000 1.141 133 H HN 0.123 nan 8.280 nan 0.000 0.608 134 P HA 0.077 nan 4.420 nan 0.000 0.275 134 P C -0.794 176.580 177.300 0.124 0.000 1.228 134 P CA -0.322 62.864 63.100 0.143 0.000 0.786 134 P CB 1.161 32.924 31.700 0.106 0.000 0.927 135 L N 3.251 124.535 121.223 0.102 0.000 2.381 135 L HA 0.423 4.754 4.340 -0.016 0.000 0.274 135 L C -0.231 176.678 176.870 0.066 0.000 0.988 135 L CA -0.317 54.570 54.840 0.078 0.000 0.824 135 L CB 1.054 43.153 42.059 0.068 0.000 1.263 135 L HN 0.196 nan 8.230 nan 0.000 0.410 136 N N 4.683 123.415 118.700 0.054 0.000 3.301 136 N HA 0.125 4.855 4.740 -0.016 0.000 0.289 136 N C -0.605 174.926 175.510 0.034 0.000 1.343 136 N CA -0.152 52.928 53.050 0.049 0.000 1.136 136 N CB 0.433 38.947 38.487 0.044 0.000 1.402 136 N HN 0.748 nan 8.380 nan 0.000 0.516 137 E N -0.207 120.008 120.200 0.025 0.000 2.318 137 E HA 0.231 4.571 4.350 -0.016 0.000 0.265 137 E C -0.351 176.230 176.600 -0.031 0.000 1.069 137 E CA -0.834 55.564 56.400 -0.004 0.000 0.893 137 E CB 1.326 31.017 29.700 -0.015 0.000 1.076 137 E HN 0.008 nan 8.360 nan 0.000 0.414 138 L N 3.196 124.385 121.223 -0.056 0.000 2.295 138 L HA 0.220 4.551 4.340 -0.016 0.000 0.288 138 L C -0.861 175.887 176.870 -0.203 0.000 1.079 138 L CA -0.378 54.399 54.840 -0.104 0.000 0.830 138 L CB 0.346 42.368 42.059 -0.062 0.000 1.200 138 L HN 0.507 nan 8.230 nan 0.000 0.438 139 I N 8.592 128.907 120.570 -0.424 0.000 2.396 139 I HA 0.192 4.353 4.170 -0.016 0.000 0.289 139 I C -1.444 174.341 176.117 -0.553 0.000 1.056 139 I CA -1.952 59.005 61.300 -0.571 0.000 1.365 139 I CB 1.039 38.462 38.000 -0.960 0.000 1.407 139 I HN 0.491 nan 8.210 nan 0.000 0.509 140 P HA -0.041 nan 4.420 nan 0.000 0.216 140 P C -0.119 177.164 177.300 -0.028 0.000 1.153 140 P CA 0.931 63.962 63.100 -0.114 0.000 0.848 140 P CB 0.392 32.060 31.700 -0.053 0.000 0.787 141 L N -2.433 118.796 121.223 0.010 0.000 2.545 141 L HA 0.666 4.997 4.340 -0.016 0.000 0.258 141 L C -1.832 175.192 176.870 0.258 0.000 0.942 141 L CA -0.970 53.985 54.840 0.191 0.000 0.855 141 L CB 2.354 44.522 42.059 0.183 0.000 1.374 141 L HN -0.331 nan 8.230 nan 0.000 0.411 142 V N 4.827 124.969 119.914 0.381 0.000 2.851 142 V HA 0.826 4.937 4.120 -0.016 0.000 0.307 142 V C -1.831 174.452 176.094 0.315 0.000 1.129 142 V CA -0.156 62.273 62.300 0.214 0.000 0.932 142 V CB 2.037 33.961 31.823 0.169 0.000 1.024 142 V HN 1.024 nan 8.190 nan 0.000 0.426 143 Y N 4.130 124.499 120.300 0.115 0.000 2.624 143 Y HA 0.763 5.305 4.550 -0.013 0.000 0.334 143 Y C -1.383 174.527 175.900 0.017 0.000 1.155 143 Y CA -1.620 56.540 58.100 0.101 0.000 1.046 143 Y CB 1.345 39.807 38.460 0.004 0.000 1.316 143 Y HN 0.501 nan 8.280 nan 0.000 0.457 144 I N 2.893 123.626 120.570 0.273 0.000 2.354 144 I HA 0.359 4.520 4.170 -0.016 0.000 0.292 144 I C -0.602 175.618 176.117 0.171 0.000 0.989 144 I CA -0.718 60.682 61.300 0.166 0.000 1.188 144 I CB 1.855 39.923 38.000 0.115 0.000 1.342 144 I HN 0.683 nan 8.210 nan 0.000 0.457 145 Q N 5.645 125.525 119.800 0.135 0.000 2.322 145 Q HA 0.228 4.559 4.340 -0.016 0.000 0.265 145 Q C -1.005 174.892 176.000 -0.172 0.000 0.985 145 Q CA -0.904 54.910 55.803 0.018 0.000 0.849 145 Q CB 1.836 30.625 28.738 0.083 0.000 1.274 145 Q HN 0.699 nan 8.270 nan 0.000 0.449 146 D N 3.508 123.728 120.400 -0.299 0.000 2.398 146 D HA 0.149 4.780 4.640 -0.016 0.000 0.247 146 D C -1.892 173.933 176.300 -0.791 0.000 1.227 146 D CA -1.747 51.811 54.000 -0.737 0.000 0.980 146 D CB 0.253 40.761 40.800 -0.486 0.000 1.106 146 D HN 0.289 nan 8.370 nan 0.000 0.493 147 P HA -0.146 nan 4.420 nan 0.000 0.218 147 P C 0.822 177.706 177.300 -0.693 0.000 1.146 147 P CA 1.812 64.428 63.100 -0.806 0.000 0.813 147 P CB 0.100 31.263 31.700 -0.894 0.000 0.778 148 K N -2.367 117.570 120.400 -0.772 0.000 2.167 148 K HA 0.148 4.459 4.320 -0.016 0.000 0.203 148 K C 1.520 177.937 176.600 -0.305 0.000 1.052 148 K CA 1.192 57.181 56.287 -0.496 0.000 0.956 148 K CB -0.294 31.954 32.500 -0.420 0.000 0.735 148 K HN 0.196 nan 8.250 nan 0.000 0.451 149 G N 0.705 109.324 108.800 -0.300 0.000 2.273 149 G HA2 -0.147 3.804 3.960 -0.016 0.000 0.162 149 G HA3 -0.147 3.804 3.960 -0.016 0.000 0.162 149 G C -0.524 174.265 174.900 -0.184 0.000 1.006 149 G CA -0.672 44.304 45.100 -0.206 0.000 0.704 149 G HN 0.098 nan 8.290 nan 0.000 0.487 150 N N 0.991 119.572 118.700 -0.198 0.000 2.503 150 N HA 0.413 5.143 4.740 -0.016 0.000 0.267 150 N C 0.257 175.665 175.510 -0.170 0.000 1.214 150 N CA -0.015 52.936 53.050 -0.166 0.000 0.959 150 N CB 0.464 38.872 38.487 -0.132 0.000 1.142 150 N HN 0.271 nan 8.380 nan 0.000 0.455 151 R N 2.226 122.611 120.500 -0.193 0.000 2.391 151 R HA 0.219 4.550 4.340 -0.016 0.000 0.310 151 R C 1.202 177.395 176.300 -0.178 0.000 1.174 151 R CA -0.217 55.752 56.100 -0.217 0.000 1.118 151 R CB -0.123 29.947 30.300 -0.382 0.000 1.134 151 R HN 0.694 nan 8.270 nan 0.000 0.524 152 I N -1.588 118.888 120.570 -0.156 0.000 2.830 152 I HA 0.125 4.285 4.170 -0.016 0.000 0.263 152 I C 0.577 176.505 176.117 -0.315 0.000 1.230 152 I CA 0.538 61.736 61.300 -0.170 0.000 1.480 152 I CB 0.157 38.099 38.000 -0.096 0.000 1.095 152 I HN 0.247 nan 8.210 nan 0.000 0.455 153 A N 0.684 123.261 122.820 -0.405 0.000 2.574 153 A HA 0.734 5.044 4.320 -0.016 0.000 0.297 153 A C -1.018 176.253 177.584 -0.522 0.000 1.062 153 A CA -0.447 51.239 52.037 -0.585 0.000 0.686 153 A CB 1.737 20.243 19.000 -0.822 0.000 1.285 153 A HN 0.358 nan 8.150 nan 0.000 0.403 154 Q N 1.231 120.550 119.800 -0.802 0.000 2.352 154 Q HA 0.456 4.787 4.340 -0.016 0.000 0.270 154 Q C -2.219 173.505 176.000 -0.461 0.000 1.006 154 Q CA -0.487 55.093 55.803 -0.372 0.000 0.880 154 Q CB 1.687 30.329 28.738 -0.160 0.000 1.392 154 Q HN 0.811 nan 8.270 nan 0.000 0.401 155 W N 3.343 124.700 121.300 0.095 0.000 2.839 155 W HA 0.450 5.102 4.660 -0.013 0.000 0.334 155 W C -0.542 176.162 176.519 0.308 0.000 1.064 155 W CA -0.518 56.926 57.345 0.166 0.000 1.236 155 W CB 2.256 31.747 29.460 0.051 0.000 1.405 155 W HN 0.614 nan 8.180 nan 0.000 0.478 156 Q N 0.661 120.758 119.800 0.494 0.000 2.351 156 Q HA 0.306 4.637 4.340 -0.016 0.000 0.273 156 Q C 0.274 176.467 176.000 0.321 0.000 1.077 156 Q CA -0.774 55.240 55.803 0.352 0.000 0.843 156 Q CB 2.268 31.120 28.738 0.190 0.000 1.367 156 Q HN 0.512 nan 8.270 nan 0.000 0.449 157 S N 0.271 116.037 115.700 0.110 0.000 3.245 157 S HA -0.224 4.237 4.470 -0.016 0.000 0.306 157 S C -0.371 174.296 174.600 0.111 0.000 0.878 157 S CA 0.589 58.793 58.200 0.006 0.000 1.354 157 S CB -2.050 61.171 63.200 0.035 0.000 0.969 157 S HN 0.473 nan 8.310 nan 0.000 0.493 158 F N -1.461 118.585 119.950 0.160 0.000 2.492 158 F HA 0.812 5.329 4.527 -0.017 0.000 0.327 158 F C 0.097 175.963 175.800 0.111 0.000 1.079 158 F CA -1.590 56.505 58.000 0.158 0.000 0.967 158 F CB 1.028 40.180 39.000 0.255 0.000 1.169 158 F HN 0.181 nan 8.300 nan 0.000 0.472 159 Q N 2.433 122.396 119.800 0.272 0.000 2.243 159 Q HA 0.372 4.702 4.340 -0.016 0.000 0.252 159 Q C -0.904 175.228 176.000 0.220 0.000 0.909 159 Q CA -0.828 55.071 55.803 0.160 0.000 0.922 159 Q CB 2.310 31.106 28.738 0.096 0.000 1.215 159 Q HN 0.593 nan 8.270 nan 0.000 0.427 160 L N 2.035 123.360 121.223 0.170 0.000 2.375 160 L HA 0.274 4.604 4.340 -0.016 0.000 0.271 160 L C 0.310 177.230 176.870 0.084 0.000 1.107 160 L CA 0.377 55.312 54.840 0.157 0.000 0.806 160 L CB 0.613 42.760 42.059 0.147 0.000 1.146 160 L HN 0.531 nan 8.230 nan 0.000 0.447 161 E N 0.858 121.089 120.200 0.052 0.000 2.218 161 E HA 0.477 4.818 4.350 -0.016 0.000 0.263 161 E C 0.291 176.905 176.600 0.024 0.000 0.879 161 E CA -0.132 56.285 56.400 0.027 0.000 0.762 161 E CB 1.507 31.209 29.700 0.003 0.000 1.166 161 E HN 0.784 nan 8.360 nan 0.000 0.415 162 G N 2.365 111.182 108.800 0.029 0.000 2.179 162 G HA2 -0.300 3.651 3.960 -0.016 0.000 0.257 162 G HA3 -0.300 3.651 3.960 -0.016 0.000 0.257 162 G C 0.862 175.792 174.900 0.050 0.000 1.010 162 G CA 0.536 45.655 45.100 0.031 0.000 0.736 162 G HN 1.196 nan 8.290 nan 0.000 0.513 163 G N -2.448 106.390 108.800 0.064 0.000 2.148 163 G HA2 0.114 4.065 3.960 -0.016 0.000 0.254 163 G HA3 0.114 4.065 3.960 -0.016 0.000 0.254 163 G C 0.241 175.199 174.900 0.097 0.000 0.981 163 G CA 1.155 46.307 45.100 0.087 0.000 0.670 163 G HN 2.270 nan 8.290 nan 0.000 0.528 164 L N -4.521 116.748 121.223 0.077 0.000 2.568 164 L HA 1.021 5.352 4.340 -0.016 0.000 0.257 164 L C -0.862 176.021 176.870 0.022 0.000 1.024 164 L CA -1.646 53.237 54.840 0.071 0.000 0.854 164 L CB 1.752 43.837 42.059 0.044 0.000 1.460 164 L HN -0.043 nan 8.230 nan 0.000 0.409 165 K N 1.409 121.797 120.400 -0.020 0.000 2.553 165 K HA 0.441 4.752 4.320 -0.016 0.000 0.250 165 K C -1.699 174.642 176.600 -0.431 0.000 0.953 165 K CA -0.284 55.852 56.287 -0.252 0.000 0.800 165 K CB 2.404 34.780 32.500 -0.206 0.000 1.243 165 K HN 0.948 nan 8.250 nan 0.000 0.435 166 Q N 2.273 121.702 119.800 -0.620 0.000 2.222 166 Q HA 0.613 4.943 4.340 -0.016 0.000 0.252 166 Q C -1.182 174.146 176.000 -1.120 0.000 0.926 166 Q CA -0.307 55.128 55.803 -0.613 0.000 0.899 166 Q CB 0.903 29.411 28.738 -0.385 0.000 1.250 166 Q HN 0.414 nan 8.270 nan 0.000 0.441 167 F N 0.044 119.447 119.950 -0.911 0.000 2.626 167 F HA 0.616 5.133 4.527 -0.018 0.000 0.311 167 F C -0.439 174.858 175.800 -0.838 0.000 1.088 167 F CA -0.704 56.604 58.000 -1.155 0.000 0.949 167 F CB 2.410 40.138 39.000 -2.121 0.000 1.322 167 F HN 0.556 nan 8.300 nan 0.000 0.461 168 S N 0.928 116.479 115.700 -0.249 0.000 2.541 168 S HA 0.768 5.228 4.470 -0.016 0.000 0.271 168 S C -1.673 173.084 174.600 0.261 0.000 1.133 168 S CA -0.669 57.509 58.200 -0.036 0.000 0.876 168 S CB 1.993 65.163 63.200 -0.050 0.000 1.105 168 S HN 0.658 nan 8.310 nan 0.000 0.470 169 F N 3.455 123.471 119.950 0.109 0.000 2.745 169 F HA 0.555 5.072 4.527 -0.017 0.000 0.343 169 F C -2.799 173.039 175.800 0.064 0.000 1.196 169 F CA -1.984 56.126 58.000 0.184 0.000 1.021 169 F CB 2.155 41.353 39.000 0.330 0.000 1.297 169 F HN 0.432 nan 8.300 nan 0.000 0.486 170 P HA 0.146 nan 4.420 nan 0.000 0.276 170 P C -0.460 176.392 177.300 -0.748 0.000 1.253 170 P CA 0.157 62.964 63.100 -0.488 0.000 0.766 170 P CB 1.357 32.887 31.700 -0.285 0.000 0.845 171 L N 2.445 123.426 121.223 -0.403 0.000 2.453 171 L HA 0.173 4.503 4.340 -0.016 0.000 0.261 171 L C 1.447 178.251 176.870 -0.110 0.000 1.179 171 L CA -0.278 54.439 54.840 -0.205 0.000 0.813 171 L CB 0.282 42.318 42.059 -0.039 0.000 1.110 171 L HN 0.444 nan 8.230 nan 0.000 0.466 172 S N -0.136 115.566 115.700 0.003 0.000 2.601 172 S HA 0.124 4.585 4.470 -0.016 0.000 0.271 172 S C 0.998 175.621 174.600 0.038 0.000 1.305 172 S CA -0.693 57.522 58.200 0.025 0.000 1.022 172 S CB 1.504 64.751 63.200 0.078 0.000 0.940 172 S HN 0.580 nan 8.310 nan 0.000 0.525 173 S N 1.209 116.924 115.700 0.026 0.000 2.420 173 S HA -0.111 4.350 4.470 -0.016 0.000 0.237 173 S C 0.437 175.063 174.600 0.044 0.000 1.023 173 S CA 1.337 59.554 58.200 0.029 0.000 0.991 173 S CB -0.413 62.799 63.200 0.020 0.000 0.792 173 S HN 0.844 nan 8.310 nan 0.000 0.488 174 E N 1.184 121.418 120.200 0.057 0.000 3.303 174 E HA 0.223 4.564 4.350 -0.016 0.000 0.215 174 E C -2.686 173.975 176.600 0.101 0.000 1.181 174 E CA -1.429 55.008 56.400 0.062 0.000 0.998 174 E CB 1.083 30.807 29.700 0.040 0.000 1.312 174 E HN 0.332 nan 8.360 nan 0.000 0.412 175 P HA 0.134 nan 4.420 nan 0.000 0.279 175 P C -0.498 176.978 177.300 0.293 0.000 1.252 175 P CA -0.560 62.689 63.100 0.249 0.000 0.811 175 P CB 0.879 32.736 31.700 0.260 0.000 1.035 176 F N 2.402 122.484 119.950 0.220 0.000 2.495 176 F HA 0.095 4.613 4.527 -0.016 0.000 0.365 176 F C 1.030 176.965 175.800 0.224 0.000 1.090 176 F CA -0.096 57.993 58.000 0.149 0.000 1.235 176 F CB 0.555 39.587 39.000 0.053 0.000 1.119 176 F HN 0.298 nan 8.300 nan 0.000 0.562 177 Q N 4.545 124.621 119.800 0.461 0.000 2.299 177 Q HA 0.674 5.004 4.340 -0.016 0.000 0.246 177 Q C 0.203 176.490 176.000 0.478 0.000 0.935 177 Q CA -0.202 55.847 55.803 0.411 0.000 0.887 177 Q CB 1.521 30.372 28.738 0.188 0.000 1.223 177 Q HN 1.000 nan 8.270 nan 0.000 0.439 178 G N 0.740 109.755 108.800 0.358 0.000 2.250 178 G HA2 -0.085 3.866 3.960 -0.016 0.000 0.252 178 G HA3 -0.085 3.866 3.960 -0.016 0.000 0.252 178 G C -1.210 173.803 174.900 0.188 0.000 1.325 178 G CA -0.558 44.673 45.100 0.219 0.000 1.091 178 G HN 0.585 nan 8.290 nan 0.000 0.476 179 S N 0.559 116.267 115.700 0.014 0.000 2.430 179 S HA 0.686 5.146 4.470 -0.016 0.000 0.289 179 S C -0.622 173.842 174.600 -0.226 0.000 1.143 179 S CA -0.163 58.004 58.200 -0.055 0.000 1.067 179 S CB 0.307 63.457 63.200 -0.084 0.000 0.964 179 S HN 0.431 nan 8.310 nan 0.000 0.485 180 Y N 2.221 122.214 120.300 -0.511 0.000 2.654 180 Y HA 0.652 5.192 4.550 -0.016 0.000 0.328 180 Y C 0.410 175.876 175.900 -0.723 0.000 1.174 180 Y CA -1.032 56.637 58.100 -0.719 0.000 1.293 180 Y CB 1.267 38.934 38.460 -1.322 0.000 1.464 180 Y HN 0.480 nan 8.280 nan 0.000 0.559 181 K N -1.128 119.046 120.400 -0.375 0.000 2.589 181 K HA 0.601 4.912 4.320 -0.016 0.000 0.265 181 K C -2.380 174.180 176.600 -0.067 0.000 0.935 181 K CA -0.875 55.292 56.287 -0.200 0.000 0.850 181 K CB 1.374 33.785 32.500 -0.149 0.000 1.372 181 K HN 0.267 nan 8.250 nan 0.000 0.420 182 V N 2.305 122.199 119.914 -0.034 0.000 2.394 182 V HA 0.419 4.530 4.120 -0.016 0.000 0.282 182 V C -0.610 175.310 176.094 -0.289 0.000 1.031 182 V CA -0.703 61.461 62.300 -0.227 0.000 0.881 182 V CB 1.465 33.036 31.823 -0.419 0.000 0.982 182 V HN 0.585 nan 8.190 nan 0.000 0.451 183 V N 5.856 125.463 119.914 -0.512 0.000 2.444 183 V HA 0.488 4.599 4.120 -0.016 0.000 0.294 183 V C -0.228 175.578 176.094 -0.480 0.000 1.022 183 V CA -0.540 61.417 62.300 -0.572 0.000 0.850 183 V CB 2.002 33.243 31.823 -0.970 0.000 0.992 183 V HN 0.625 nan 8.190 nan 0.000 0.426 184 V N 4.280 124.053 119.914 -0.235 0.000 2.547 184 V HA 0.612 4.723 4.120 -0.016 0.000 0.299 184 V C -0.364 175.684 176.094 -0.077 0.000 1.040 184 V CA -0.664 61.576 62.300 -0.099 0.000 0.913 184 V CB 1.758 33.570 31.823 -0.019 0.000 0.992 184 V HN 0.941 nan 8.190 nan 0.000 0.449 185 Q N 3.638 123.421 119.800 -0.027 0.000 2.337 185 Q HA 0.422 4.752 4.340 -0.016 0.000 0.264 185 Q C -0.582 175.398 176.000 -0.034 0.000 1.007 185 Q CA -0.606 55.186 55.803 -0.019 0.000 0.727 185 Q CB 1.290 30.042 28.738 0.024 0.000 1.256 185 Q HN 0.815 nan 8.270 nan 0.000 0.467 186 K N 2.794 123.165 120.400 -0.049 0.000 2.098 186 K HA 0.275 4.585 4.320 -0.016 0.000 0.257 186 K C 0.647 177.216 176.600 -0.052 0.000 0.999 186 K CA -0.838 55.411 56.287 -0.064 0.000 0.924 186 K CB 1.006 33.465 32.500 -0.067 0.000 1.028 186 K HN 0.474 nan 8.250 nan 0.000 0.466 187 K N 0.949 121.315 120.400 -0.057 0.000 2.113 187 K HA -0.227 4.084 4.320 -0.016 0.000 0.208 187 K C 1.667 178.248 176.600 -0.032 0.000 1.047 187 K CA 2.503 58.765 56.287 -0.042 0.000 0.928 187 K CB -1.163 31.312 32.500 -0.041 0.000 0.716 187 K HN 0.760 nan 8.250 nan 0.000 0.446 188 S N 0.028 115.707 115.700 -0.034 0.000 2.465 188 S HA -0.005 4.455 4.470 -0.016 0.000 0.241 188 S C 1.650 176.234 174.600 -0.026 0.000 1.000 188 S CA 1.464 59.647 58.200 -0.029 0.000 0.964 188 S CB -0.612 62.568 63.200 -0.033 0.000 0.763 188 S HN 0.777 nan 8.310 nan 0.000 0.512 189 G N -0.008 108.776 108.800 -0.027 0.000 2.218 189 G HA2 -0.069 3.881 3.960 -0.016 0.000 0.216 189 G HA3 -0.069 3.881 3.960 -0.016 0.000 0.216 189 G C 0.472 175.357 174.900 -0.026 0.000 0.994 189 G CA -0.066 45.021 45.100 -0.021 0.000 0.637 189 G HN 1.149 nan 8.290 nan 0.000 0.505 190 G N -0.005 108.773 108.800 -0.037 0.000 2.554 190 G HA2 0.506 4.457 3.960 -0.016 0.000 0.238 190 G HA3 0.506 4.457 3.960 -0.016 0.000 0.238 190 G C 0.063 174.934 174.900 -0.049 0.000 1.259 190 G CA 0.185 45.258 45.100 -0.046 0.000 0.843 190 G HN 0.589 nan 8.290 nan 0.000 0.582 191 R N -0.519 119.950 120.500 -0.051 0.000 2.808 191 R HA 0.651 4.982 4.340 -0.016 0.000 0.272 191 R C -1.154 175.108 176.300 -0.064 0.000 0.995 191 R CA -0.679 55.388 56.100 -0.055 0.000 0.917 191 R CB 2.595 32.870 30.300 -0.041 0.000 1.217 191 R HN 0.527 nan 8.270 nan 0.000 0.471 192 T N 1.660 116.171 114.554 -0.072 0.000 2.991 192 T HA 0.240 4.580 4.350 -0.016 0.000 0.303 192 T C -1.478 173.189 174.700 -0.054 0.000 1.015 192 T CA -0.913 61.155 62.100 -0.054 0.000 1.007 192 T CB 1.560 70.389 68.868 -0.064 0.000 1.034 192 T HN 0.670 nan 8.240 nan 0.000 0.446 193 E N 1.768 121.955 120.200 -0.023 0.000 2.234 193 E HA 0.585 4.926 4.350 -0.016 0.000 0.266 193 E C -1.290 175.344 176.600 0.058 0.000 0.877 193 E CA -1.015 55.368 56.400 -0.029 0.000 0.758 193 E CB 1.647 31.308 29.700 -0.065 0.000 1.170 193 E HN 0.627 nan 8.360 nan 0.000 0.415 194 H N 3.584 122.632 119.070 -0.035 0.000 2.539 194 H HA 0.427 4.973 4.556 -0.017 0.000 0.332 194 H C -2.588 172.779 175.328 0.065 0.000 1.031 194 H CA -1.903 54.163 56.048 0.030 0.000 1.206 194 H CB 1.825 31.617 29.762 0.049 0.000 1.446 194 H HN 0.407 nan 8.280 nan 0.000 0.496 195 P HA 0.300 nan 4.420 nan 0.000 0.283 195 P C -1.362 175.844 177.300 -0.155 0.000 1.271 195 P CA -0.526 62.425 63.100 -0.248 0.000 0.841 195 P CB 1.755 33.353 31.700 -0.170 0.000 1.122 196 F N -2.723 117.202 119.950 -0.043 0.000 2.713 196 F HA 0.690 5.207 4.527 -0.018 0.000 0.311 196 F C -1.198 174.700 175.800 0.163 0.000 1.141 196 F CA -0.896 57.148 58.000 0.073 0.000 0.939 196 F CB 0.945 40.070 39.000 0.209 0.000 1.325 196 F HN 0.420 nan 8.300 nan 0.000 0.453 197 T N -0.372 114.438 114.554 0.427 0.000 2.924 197 T HA 0.872 5.212 4.350 -0.016 0.000 0.291 197 T C -1.365 173.576 174.700 0.401 0.000 1.045 197 T CA -0.820 61.475 62.100 0.326 0.000 1.015 197 T CB 1.757 70.749 68.868 0.206 0.000 1.103 197 T HN 0.819 nan 8.240 nan 0.000 0.496 198 V N 1.508 121.623 119.914 0.336 0.000 2.876 198 V HA 0.521 4.631 4.120 -0.016 0.000 0.312 198 V C -0.263 175.981 176.094 0.251 0.000 1.085 198 V CA -1.031 61.435 62.300 0.277 0.000 0.945 198 V CB 2.054 33.981 31.823 0.173 0.000 1.017 198 V HN 0.956 nan 8.190 nan 0.000 0.428 199 E N 0.000 120.313 120.200 0.189 0.000 2.725 199 E HA 0.000 4.341 4.350 -0.016 0.000 0.291 199 E CA 0.000 56.485 56.400 0.142 0.000 0.976 199 E CB 0.000 29.762 29.700 0.103 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440