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 1d8m_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 QSLYGPPPD 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 0.000 175.836 175.800 0.059 0.000 0.967 83 F CA 0.000 58.041 58.000 0.069 0.000 1.383 83 F CB 0.000 39.044 39.000 0.073 0.000 1.145 84 R N 0.938 121.591 120.500 0.254 0.000 2.604 84 R HA 0.690 5.030 4.340 -0.001 0.000 0.270 84 R C -1.633 174.780 176.300 0.188 0.000 1.052 84 R CA -0.318 55.868 56.100 0.144 0.000 0.902 84 R CB 2.371 32.768 30.300 0.162 0.000 1.233 84 R HN 1.111 nan 8.270 nan 0.000 0.455 85 T N -0.201 114.415 114.554 0.103 0.000 2.912 85 T HA 0.520 4.869 4.350 -0.001 0.000 0.288 85 T C 0.095 174.708 174.700 -0.145 0.000 1.030 85 T CA -0.644 61.461 62.100 0.008 0.000 1.020 85 T CB 0.837 69.761 68.868 0.094 0.000 1.056 85 T HN 0.239 nan 8.240 nan 0.000 0.480 86 F N 2.394 122.298 119.950 -0.076 0.000 2.586 86 F HA 0.307 4.834 4.527 0.001 0.000 0.335 86 F C -1.297 174.386 175.800 -0.195 0.000 1.210 86 F CA -1.522 56.331 58.000 -0.244 0.000 1.359 86 F CB 0.142 39.011 39.000 -0.218 0.000 1.142 86 F HN 0.419 nan 8.300 nan 0.000 0.606 87 P HA 0.096 nan 4.420 nan 0.000 0.271 87 P C 0.333 177.613 177.300 -0.034 0.000 1.226 87 P CA 0.569 63.641 63.100 -0.047 0.000 0.765 87 P CB 0.779 32.434 31.700 -0.075 0.000 0.835 88 G N 3.841 112.620 108.800 -0.035 0.000 2.153 88 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.252 88 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.252 88 G C 0.449 175.329 174.900 -0.033 0.000 0.994 88 G CA -0.054 45.024 45.100 -0.037 0.000 0.698 88 G HN 0.579 nan 8.290 nan 0.000 0.521 89 I N -0.548 120.014 120.570 -0.013 0.000 3.775 89 I HA -0.176 3.994 4.170 -0.001 0.000 0.126 89 I C -1.543 174.552 176.117 -0.036 0.000 1.037 89 I CA 0.652 61.949 61.300 -0.005 0.000 2.738 89 I CB -0.833 37.158 38.000 -0.016 0.000 1.374 89 I HN 0.172 nan 8.210 nan 0.000 0.342 90 P HA 0.278 nan 4.420 nan 0.000 0.271 90 P C -0.533 176.685 177.300 -0.138 0.000 1.220 90 P CA -0.045 62.981 63.100 -0.123 0.000 0.768 90 P CB 0.738 32.325 31.700 -0.188 0.000 0.848 91 K N 0.960 121.255 120.400 -0.175 0.000 2.556 91 K HA 0.482 4.802 4.320 -0.001 0.000 0.274 91 K C -1.447 175.097 176.600 -0.093 0.000 0.966 91 K CA -1.100 55.114 56.287 -0.121 0.000 0.865 91 K CB 0.905 33.320 32.500 -0.142 0.000 1.444 91 K HN 0.157 nan 8.250 nan 0.000 0.433 92 W N 1.568 123.019 121.300 0.251 0.000 2.216 92 W HA 0.278 4.938 4.660 -0.001 0.000 0.326 92 W C 1.386 178.013 176.519 0.179 0.000 1.319 92 W CA -0.414 57.033 57.345 0.170 0.000 1.213 92 W CB 0.687 30.213 29.460 0.110 0.000 1.171 92 W HN 0.491 nan 8.180 nan 0.000 0.557 93 R N 2.430 123.122 120.500 0.320 0.000 2.317 93 R HA 0.026 4.366 4.340 -0.001 0.000 0.208 93 R C -0.009 176.405 176.300 0.189 0.000 0.914 93 R CA 0.342 56.562 56.100 0.201 0.000 1.060 93 R CB -0.100 30.271 30.300 0.120 0.000 1.015 93 R HN 0.583 nan 8.270 nan 0.000 0.498 94 K N -1.389 119.144 120.400 0.222 0.000 2.281 94 K HA 0.263 4.583 4.320 -0.001 0.000 0.242 94 K C 0.562 177.200 176.600 0.062 0.000 0.971 94 K CA -0.488 55.871 56.287 0.120 0.000 0.834 94 K CB 1.457 34.008 32.500 0.084 0.000 1.181 94 K HN -0.193 nan 8.250 nan 0.000 0.435 95 T N -3.286 111.272 114.554 0.006 0.000 3.051 95 T HA -0.030 4.319 4.350 -0.001 0.000 0.255 95 T C 0.434 175.014 174.700 -0.200 0.000 1.085 95 T CA 0.341 62.394 62.100 -0.078 0.000 1.109 95 T CB -0.231 68.623 68.868 -0.023 0.000 0.921 95 T HN 0.659 nan 8.240 nan 0.000 0.488 96 H N 0.840 119.777 119.070 -0.222 0.000 2.541 96 H HA 0.595 5.150 4.556 -0.001 0.000 0.316 96 H C -1.135 174.006 175.328 -0.311 0.000 1.043 96 H CA -0.730 55.151 56.048 -0.278 0.000 1.232 96 H CB 0.634 30.299 29.762 -0.162 0.000 1.406 96 H HN 0.243 nan 8.280 nan 0.000 0.469 97 L N 3.778 124.495 121.223 -0.843 0.000 2.330 97 L HA 0.353 4.693 4.340 -0.001 0.000 0.271 97 L C 0.574 177.241 176.870 -0.339 0.000 1.013 97 L CA -0.916 53.572 54.840 -0.586 0.000 0.816 97 L CB 2.122 43.780 42.059 -0.669 0.000 1.287 97 L HN 0.614 nan 8.230 nan 0.000 0.435 98 T N -1.518 112.951 114.554 -0.141 0.000 2.888 98 T HA 0.648 4.997 4.350 -0.001 0.000 0.284 98 T C -0.783 173.966 174.700 0.082 0.000 1.017 98 T CA -0.608 61.496 62.100 0.008 0.000 1.022 98 T CB 1.423 70.280 68.868 -0.018 0.000 1.013 98 T HN 0.498 nan 8.240 nan 0.000 0.465 99 Y N -0.011 120.242 120.300 -0.077 0.000 2.536 99 Y HA 0.828 5.378 4.550 -0.000 0.000 0.347 99 Y C -0.508 175.311 175.900 -0.135 0.000 1.000 99 Y CA -1.544 56.492 58.100 -0.107 0.000 1.051 99 Y CB 1.890 40.265 38.460 -0.142 0.000 1.259 99 Y HN 0.923 nan 8.280 nan 0.000 0.468 100 R N 3.749 124.197 120.500 -0.087 0.000 2.510 100 R HA 0.501 4.840 4.340 -0.001 0.000 0.287 100 R C -2.076 174.167 176.300 -0.094 0.000 1.084 100 R CA -0.676 55.308 56.100 -0.194 0.000 0.934 100 R CB 1.343 31.559 30.300 -0.140 0.000 1.201 100 R HN 0.988 nan 8.270 nan 0.000 0.431 101 I N 5.897 126.388 120.570 -0.131 0.000 2.260 101 I HA 0.049 4.218 4.170 -0.001 0.000 0.297 101 I C 1.453 177.487 176.117 -0.139 0.000 1.143 101 I CA -0.275 60.931 61.300 -0.156 0.000 1.271 101 I CB 1.414 39.292 38.000 -0.203 0.000 1.461 101 I HN 0.538 nan 8.210 nan 0.000 0.530 102 V N 5.260 125.119 119.914 -0.090 0.000 2.332 102 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 102 V C 0.740 176.834 176.094 0.001 0.000 1.055 102 V CA 1.722 64.010 62.300 -0.020 0.000 1.038 102 V CB -1.151 30.679 31.823 0.012 0.000 0.651 102 V HN 1.014 nan 8.190 nan 0.000 0.450 103 N N -2.512 116.148 118.700 -0.067 0.000 3.039 103 N HA 0.354 5.094 4.740 -0.001 0.000 0.257 103 N C -1.543 173.911 175.510 -0.093 0.000 1.497 103 N CA -0.946 52.124 53.050 0.034 0.000 0.861 103 N CB 1.121 39.683 38.487 0.124 0.000 1.479 103 N HN 0.034 nan 8.380 nan 0.000 0.547 104 Y N -1.281 119.106 120.300 0.144 0.000 2.499 104 Y HA 0.570 5.119 4.550 -0.001 0.000 0.347 104 Y C 0.605 176.374 175.900 -0.218 0.000 0.987 104 Y CA -0.827 57.283 58.100 0.018 0.000 1.044 104 Y CB 2.325 40.779 38.460 -0.009 0.000 1.245 104 Y HN 0.653 nan 8.280 nan 0.000 0.461 105 T N 2.627 116.847 114.554 -0.556 0.000 2.910 105 T HA 0.231 4.580 4.350 -0.001 0.000 0.293 105 T C -1.881 172.689 174.700 -0.217 0.000 1.015 105 T CA -1.793 59.956 62.100 -0.587 0.000 1.094 105 T CB 0.867 69.076 68.868 -1.098 0.000 0.968 105 T HN 0.438 nan 8.240 nan 0.000 0.521 106 P HA 0.068 nan 4.420 nan 0.000 0.225 106 P C 0.737 178.009 177.300 -0.047 0.000 1.156 106 P CA 0.424 63.492 63.100 -0.054 0.000 0.787 106 P CB 0.159 31.843 31.700 -0.026 0.000 0.802 107 D N -0.675 119.695 120.400 -0.051 0.000 2.218 107 D HA -0.052 4.587 4.640 -0.001 0.000 0.204 107 D C 0.793 177.092 176.300 -0.002 0.000 0.976 107 D CA 1.089 55.083 54.000 -0.010 0.000 0.853 107 D CB -0.074 40.753 40.800 0.046 0.000 0.939 107 D HN 0.238 nan 8.370 nan 0.000 0.481 108 L N -0.683 120.525 121.223 -0.025 0.000 2.376 108 L HA 0.421 4.760 4.340 -0.001 0.000 0.258 108 L C -2.432 174.432 176.870 -0.009 0.000 1.013 108 L CA -2.200 52.641 54.840 0.000 0.000 0.822 108 L CB 2.274 44.350 42.059 0.028 0.000 1.388 108 L HN -0.369 nan 8.230 nan 0.000 0.413 109 P HA 0.161 nan 4.420 nan 0.000 0.271 109 P C 0.007 177.292 177.300 -0.025 0.000 1.218 109 P CA -0.389 62.696 63.100 -0.024 0.000 0.780 109 P CB 0.689 32.381 31.700 -0.015 0.000 0.901 110 K N 1.772 122.110 120.400 -0.104 0.000 2.044 110 K HA -0.214 4.105 4.320 -0.001 0.000 0.210 110 K C 1.162 177.745 176.600 -0.028 0.000 1.049 110 K CA 2.356 58.523 56.287 -0.201 0.000 0.927 110 K CB -0.576 31.603 32.500 -0.536 0.000 0.713 110 K HN 0.664 nan 8.250 nan 0.000 0.443 111 D N 0.066 120.452 120.400 -0.024 0.000 2.378 111 D HA -0.079 4.561 4.640 -0.001 0.000 0.222 111 D C 1.404 177.739 176.300 0.058 0.000 0.980 111 D CA 0.839 54.858 54.000 0.031 0.000 0.907 111 D CB 0.090 40.897 40.800 0.012 0.000 0.899 111 D HN 0.152 nan 8.370 nan 0.000 0.527 112 A N 0.125 122.980 122.820 0.059 0.000 2.030 112 A HA 0.136 4.456 4.320 -0.001 0.000 0.215 112 A C 2.214 179.853 177.584 0.092 0.000 1.164 112 A CA 0.417 52.492 52.037 0.062 0.000 0.697 112 A CB -0.307 18.723 19.000 0.050 0.000 0.827 112 A HN 0.199 nan 8.150 nan 0.000 0.457 113 V N 0.583 120.583 119.914 0.143 0.000 2.379 113 V HA -0.180 3.939 4.120 -0.001 0.000 0.245 113 V C 2.081 178.258 176.094 0.139 0.000 1.044 113 V CA 2.121 64.519 62.300 0.164 0.000 1.036 113 V CB -0.675 31.339 31.823 0.318 0.000 0.664 113 V HN 0.456 nan 8.190 nan 0.000 0.453 114 D N 0.287 120.808 120.400 0.202 0.000 2.092 114 D HA -0.138 4.502 4.640 -0.001 0.000 0.193 114 D C 2.448 178.816 176.300 0.112 0.000 0.994 114 D CA 1.816 55.923 54.000 0.179 0.000 0.828 114 D CB -0.384 40.535 40.800 0.198 0.000 0.963 114 D HN 0.344 nan 8.370 nan 0.000 0.450 115 S N 0.558 116.311 115.700 0.088 0.000 2.359 115 S HA -0.185 4.285 4.470 -0.001 0.000 0.224 115 S C 2.128 176.759 174.600 0.052 0.000 1.035 115 S CA 1.327 59.560 58.200 0.055 0.000 1.018 115 S CB -0.388 62.831 63.200 0.032 0.000 0.876 115 S HN 0.392 nan 8.310 nan 0.000 0.448 116 A N 1.124 123.986 122.820 0.069 0.000 1.892 116 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 116 A C 2.374 180.022 177.584 0.108 0.000 1.188 116 A CA 1.877 53.990 52.037 0.127 0.000 0.631 116 A CB -1.026 18.033 19.000 0.099 0.000 0.822 116 A HN 0.353 nan 8.150 nan 0.000 0.447 117 V N -0.151 119.762 119.914 -0.001 0.000 2.270 117 V HA -0.211 3.909 4.120 -0.001 0.000 0.245 117 V C 2.601 178.610 176.094 -0.141 0.000 1.043 117 V CA 2.355 64.598 62.300 -0.095 0.000 1.014 117 V CB -0.744 31.010 31.823 -0.115 0.000 0.645 117 V HN 0.684 nan 8.190 nan 0.000 0.447 118 E N 0.255 120.409 120.200 -0.076 0.000 2.204 118 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 118 E C 2.177 178.758 176.600 -0.032 0.000 0.990 118 E CA 1.203 57.546 56.400 -0.096 0.000 0.821 118 E CB -0.164 29.555 29.700 0.031 0.000 0.750 118 E HN 0.351 nan 8.360 nan 0.000 0.477 119 K N -0.388 120.042 120.400 0.050 0.000 2.062 119 K HA 0.030 4.349 4.320 -0.001 0.000 0.205 119 K C 1.997 178.769 176.600 0.286 0.000 1.051 119 K CA 0.968 57.329 56.287 0.122 0.000 0.941 119 K CB -0.218 32.303 32.500 0.037 0.000 0.719 119 K HN 0.194 nan 8.250 nan 0.000 0.440 120 A N 1.349 124.317 122.820 0.248 0.000 1.972 120 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 120 A C 2.207 179.792 177.584 0.002 0.000 1.169 120 A CA 1.094 53.163 52.037 0.054 0.000 0.635 120 A CB -0.491 18.468 19.000 -0.067 0.000 0.810 120 A HN 0.172 nan 8.150 nan 0.000 0.446 121 L N -0.711 120.435 121.223 -0.128 0.000 2.056 121 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 121 L C 2.492 179.349 176.870 -0.021 0.000 1.078 121 L CA 1.097 55.772 54.840 -0.275 0.000 0.749 121 L CB -0.425 41.227 42.059 -0.679 0.000 0.901 121 L HN 0.220 nan 8.230 nan 0.000 0.433 122 K N 0.129 120.540 120.400 0.018 0.000 2.044 122 K HA -0.150 4.170 4.320 -0.001 0.000 0.210 122 K C 2.128 178.768 176.600 0.067 0.000 1.049 122 K CA 1.179 57.510 56.287 0.074 0.000 0.927 122 K CB -0.850 31.689 32.500 0.065 0.000 0.713 122 K HN 0.146 nan 8.250 nan 0.000 0.443 123 V N 0.057 119.981 119.914 0.017 0.000 2.278 123 V HA -0.268 3.852 4.120 -0.001 0.000 0.251 123 V C 2.117 178.071 176.094 -0.233 0.000 1.062 123 V CA 2.168 64.387 62.300 -0.135 0.000 1.038 123 V CB -0.586 31.070 31.823 -0.279 0.000 0.646 123 V HN 0.381 nan 8.190 nan 0.000 0.447 124 W N -0.395 120.956 121.300 0.086 0.000 2.443 124 W HA -0.007 4.652 4.660 -0.002 0.000 0.296 124 W C 2.511 179.099 176.519 0.115 0.000 1.202 124 W CA 0.850 58.252 57.345 0.093 0.000 1.312 124 W CB -0.288 29.225 29.460 0.088 0.000 1.120 124 W HN 0.183 nan 8.180 nan 0.000 0.536 125 E N 1.294 121.720 120.200 0.377 0.000 2.097 125 E HA -0.281 4.068 4.350 -0.001 0.000 0.196 125 E C 1.621 178.313 176.600 0.154 0.000 1.000 125 E CA 1.768 58.332 56.400 0.274 0.000 0.804 125 E CB -0.130 29.744 29.700 0.290 0.000 0.740 125 E HN 0.384 nan 8.360 nan 0.000 0.454 126 E N -0.268 120.004 120.200 0.121 0.000 2.265 126 E HA -0.149 4.201 4.350 -0.001 0.000 0.196 126 E C 1.558 178.199 176.600 0.069 0.000 0.996 126 E CA 1.230 57.675 56.400 0.075 0.000 0.832 126 E CB 0.213 29.941 29.700 0.046 0.000 0.756 126 E HN 0.302 nan 8.360 nan 0.000 0.491 127 V N -1.618 118.353 119.914 0.095 0.000 3.006 127 V HA 0.278 4.398 4.120 -0.001 0.000 0.357 127 V C -0.054 176.112 176.094 0.120 0.000 1.377 127 V CA -0.004 62.350 62.300 0.091 0.000 1.198 127 V CB -0.120 31.750 31.823 0.079 0.000 1.216 127 V HN 0.113 nan 8.190 nan 0.000 0.520 128 T N -3.501 111.122 114.554 0.115 0.000 2.769 128 T HA 0.538 4.887 4.350 -0.001 0.000 0.306 128 T C -2.970 171.767 174.700 0.062 0.000 1.400 128 T CA -0.623 61.544 62.100 0.112 0.000 1.007 128 T CB 1.741 70.690 68.868 0.136 0.000 1.392 128 T HN -0.018 nan 8.240 nan 0.000 0.500 129 P HA 0.284 nan 4.420 nan 0.000 0.257 129 P C 0.064 177.332 177.300 -0.054 0.000 1.325 129 P CA -0.267 62.843 63.100 0.016 0.000 0.850 129 P CB -0.064 31.659 31.700 0.038 0.000 1.324 130 L N 0.057 121.206 121.223 -0.123 0.000 2.426 130 L HA 0.243 4.582 4.340 -0.001 0.000 0.271 130 L C 0.706 177.343 176.870 -0.388 0.000 1.169 130 L CA 0.514 55.154 54.840 -0.333 0.000 0.836 130 L CB 0.364 42.142 42.059 -0.468 0.000 1.112 130 L HN -0.099 nan 8.230 nan 0.000 0.465 131 T N 1.812 116.019 114.554 -0.578 0.000 2.916 131 T HA 0.703 5.052 4.350 -0.001 0.000 0.292 131 T C -0.921 173.188 174.700 -0.986 0.000 1.064 131 T CA -0.459 61.372 62.100 -0.449 0.000 1.011 131 T CB 1.599 70.458 68.868 -0.016 0.000 1.152 131 T HN 0.149 nan 8.240 nan 0.000 0.510 132 F N 0.985 120.797 119.950 -0.230 0.000 2.588 132 F HA 0.663 5.190 4.527 -0.001 0.000 0.310 132 F C 0.278 176.099 175.800 0.035 0.000 1.082 132 F CA -0.837 57.004 58.000 -0.266 0.000 0.929 132 F CB 2.311 41.235 39.000 -0.127 0.000 1.254 132 F HN 0.626 nan 8.300 nan 0.000 0.455 133 S N 1.584 117.450 115.700 0.278 0.000 2.595 133 S HA 0.724 5.194 4.470 -0.001 0.000 0.281 133 S C -1.221 173.382 174.600 0.005 0.000 1.117 133 S CA -1.046 57.315 58.200 0.269 0.000 0.873 133 S CB 2.418 65.817 63.200 0.331 0.000 1.108 133 S HN 0.783 nan 8.310 nan 0.000 0.477 134 R N 1.201 121.564 120.500 -0.230 0.000 2.368 134 R HA 0.691 5.031 4.340 -0.001 0.000 0.302 134 R C -1.173 174.810 176.300 -0.529 0.000 1.002 134 R CA -0.693 54.974 56.100 -0.721 0.000 0.929 134 R CB 0.653 30.460 30.300 -0.821 0.000 1.073 134 R HN 0.767 nan 8.270 nan 0.000 0.464 135 L N 4.047 124.901 121.223 -0.614 0.000 2.342 135 L HA 0.396 4.735 4.340 -0.001 0.000 0.271 135 L C -0.592 175.945 176.870 -0.556 0.000 1.008 135 L CA -0.688 53.923 54.840 -0.382 0.000 0.818 135 L CB 1.868 43.814 42.059 -0.188 0.000 1.296 135 L HN 0.824 nan 8.230 nan 0.000 0.427 136 Y N -0.418 119.848 120.300 -0.056 0.000 2.527 136 Y HA 0.193 4.743 4.550 -0.000 0.000 0.247 136 Y C 0.358 176.253 175.900 -0.009 0.000 1.138 136 Y CA -0.538 57.545 58.100 -0.027 0.000 1.228 136 Y CB 0.807 39.258 38.460 -0.014 0.000 1.252 136 Y HN 0.568 nan 8.280 nan 0.000 0.531 137 E N -1.249 119.005 120.200 0.090 0.000 2.423 137 E HA 0.589 4.938 4.350 -0.001 0.000 0.280 137 E C 0.026 176.641 176.600 0.026 0.000 1.030 137 E CA -0.870 55.567 56.400 0.060 0.000 0.812 137 E CB 1.819 31.559 29.700 0.067 0.000 1.313 137 E HN 0.089 nan 8.360 nan 0.000 0.456 138 G N 0.947 109.761 108.800 0.022 0.000 2.855 138 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.352 138 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.352 138 G C -0.900 174.004 174.900 0.006 0.000 1.415 138 G CA -0.267 44.841 45.100 0.013 0.000 0.871 138 G HN 0.543 nan 8.290 nan 0.000 0.543 139 E N 0.396 120.601 120.200 0.008 0.000 2.130 139 E HA 0.574 4.923 4.350 -0.001 0.000 0.284 139 E C 0.769 177.371 176.600 0.004 0.000 1.018 139 E CA 0.334 56.740 56.400 0.010 0.000 0.817 139 E CB 1.263 30.975 29.700 0.019 0.000 1.078 139 E HN 1.033 nan 8.360 nan 0.000 0.396 140 A N 3.168 125.984 122.820 -0.006 0.000 2.279 140 A HA 0.214 4.533 4.320 -0.001 0.000 0.303 140 A C 0.869 178.454 177.584 0.000 0.000 1.108 140 A CA -0.530 51.495 52.037 -0.020 0.000 0.830 140 A CB 0.558 19.530 19.000 -0.048 0.000 1.106 140 A HN 0.478 nan 8.150 nan 0.000 0.493 141 D N 0.195 120.567 120.400 -0.046 0.000 2.092 141 D HA -0.112 4.528 4.640 -0.001 0.000 0.193 141 D C 0.324 176.643 176.300 0.032 0.000 0.994 141 D CA 1.781 55.733 54.000 -0.081 0.000 0.828 141 D CB -0.098 40.418 40.800 -0.474 0.000 0.963 141 D HN 0.530 nan 8.370 nan 0.000 0.450 142 I N 1.840 122.416 120.570 0.010 0.000 2.337 142 I HA 0.111 4.281 4.170 -0.001 0.000 0.285 142 I C -0.056 176.110 176.117 0.082 0.000 1.041 142 I CA -0.359 60.988 61.300 0.079 0.000 1.199 142 I CB 1.020 39.051 38.000 0.051 0.000 1.370 142 I HN -0.257 nan 8.210 nan 0.000 0.470 143 M N 6.982 126.635 119.600 0.089 0.000 2.108 143 M HA 0.449 4.929 4.480 -0.001 0.000 0.354 143 M C -0.447 175.918 176.300 0.108 0.000 1.229 143 M CA -0.252 55.096 55.300 0.080 0.000 1.081 143 M CB 1.248 33.901 32.600 0.089 0.000 1.606 143 M HN 0.399 nan 8.290 nan 0.000 0.467 144 I N 2.946 123.553 120.570 0.062 0.000 2.404 144 I HA 0.437 4.606 4.170 -0.001 0.000 0.293 144 I C -0.039 176.050 176.117 -0.048 0.000 0.992 144 I CA 0.003 61.326 61.300 0.038 0.000 1.149 144 I CB 1.780 39.747 38.000 -0.055 0.000 1.315 144 I HN 0.786 nan 8.210 nan 0.000 0.446 145 S N 4.587 120.279 115.700 -0.013 0.000 2.570 145 S HA 0.649 5.119 4.470 -0.001 0.000 0.270 145 S C -1.085 173.419 174.600 -0.160 0.000 1.149 145 S CA -0.892 57.255 58.200 -0.087 0.000 0.837 145 S CB 1.174 64.401 63.200 0.044 0.000 1.124 145 S HN 0.228 nan 8.310 nan 0.000 0.465 146 F N 1.107 121.064 119.950 0.011 0.000 2.420 146 F HA 0.810 5.337 4.527 -0.001 0.000 0.342 146 F C 0.740 176.573 175.800 0.055 0.000 1.113 146 F CA -0.001 58.020 58.000 0.036 0.000 1.059 146 F CB 1.787 40.765 39.000 -0.035 0.000 1.128 146 F HN 1.046 nan 8.300 nan 0.000 0.475 147 A N 2.188 125.159 122.820 0.253 0.000 2.566 147 A HA 0.926 5.246 4.320 -0.001 0.000 0.292 147 A C -1.659 176.083 177.584 0.263 0.000 1.112 147 A CA -0.769 51.355 52.037 0.145 0.000 0.707 147 A CB 1.626 20.475 19.000 -0.251 0.000 1.302 147 A HN 0.466 nan 8.150 nan 0.000 0.409 148 V N 2.083 122.139 119.914 0.236 0.000 2.656 148 V HA 0.588 4.708 4.120 -0.001 0.000 0.307 148 V C 0.604 176.875 176.094 0.294 0.000 1.051 148 V CA -0.987 61.468 62.300 0.259 0.000 0.893 148 V CB 1.416 33.337 31.823 0.164 0.000 0.999 148 V HN 1.077 nan 8.190 nan 0.000 0.426 149 R N 1.494 122.192 120.500 0.330 0.000 3.682 149 R HA -0.259 4.080 4.340 -0.001 0.000 0.519 149 R C 0.593 177.073 176.300 0.299 0.000 0.241 149 R CA 1.611 57.877 56.100 0.277 0.000 1.619 149 R CB -0.896 29.507 30.300 0.172 0.000 0.923 149 R HN 0.985 nan 8.270 nan 0.000 0.598 150 E N 3.621 123.930 120.200 0.182 0.000 2.104 150 E HA 0.072 4.422 4.350 -0.001 0.000 0.278 150 E C 0.454 177.126 176.600 0.120 0.000 1.127 150 E CA 0.166 56.623 56.400 0.095 0.000 0.897 150 E CB 0.191 29.906 29.700 0.026 0.000 1.043 150 E HN 0.418 nan 8.360 nan 0.000 0.410 151 H N 1.873 120.913 119.070 -0.050 0.000 3.641 151 H HA 0.432 4.988 4.556 -0.001 0.000 0.241 151 H C 0.884 176.151 175.328 -0.102 0.000 1.629 151 H CA -0.424 55.581 56.048 -0.070 0.000 1.609 151 H CB -0.412 29.286 29.762 -0.108 0.000 1.016 151 H HN 0.418 nan 8.280 nan 0.000 0.866 152 G N 0.262 108.976 108.800 -0.142 0.000 3.295 152 G HA2 0.165 4.124 3.960 -0.001 0.000 0.231 152 G HA3 0.165 4.124 3.960 -0.001 0.000 0.231 152 G C -0.737 173.997 174.900 -0.277 0.000 1.277 152 G CA 0.510 45.499 45.100 -0.185 0.000 1.013 152 G HN 0.774 nan 8.290 nan 0.000 0.509 153 D N -2.477 117.670 120.400 -0.421 0.000 2.759 153 D HA 0.247 4.887 4.640 -0.001 0.000 0.321 153 D C 0.157 176.239 176.300 -0.363 0.000 1.267 153 D CA -1.205 52.582 54.000 -0.355 0.000 0.933 153 D CB -0.090 40.683 40.800 -0.045 0.000 1.431 153 D HN -0.110 nan 8.370 nan 0.000 0.504 154 F N -1.286 118.635 119.950 -0.047 0.000 2.816 154 F HA 0.182 4.708 4.527 -0.001 0.000 0.302 154 F C 0.086 175.651 175.800 -0.392 0.000 1.178 154 F CA 0.166 58.058 58.000 -0.181 0.000 1.421 154 F CB -0.076 38.812 39.000 -0.188 0.000 1.114 154 F HN 0.146 nan 8.300 nan 0.000 0.573 155 Y N 0.996 121.308 120.300 0.020 0.000 2.658 155 Y HA 0.279 4.829 4.550 -0.000 0.000 0.362 155 Y C -2.292 173.615 175.900 0.011 0.000 1.017 155 Y CA -3.287 54.834 58.100 0.035 0.000 1.134 155 Y CB 0.077 38.534 38.460 -0.005 0.000 1.144 155 Y HN -0.163 nan 8.280 nan 0.000 0.655 156 P HA -0.019 nan 4.420 nan 0.000 0.268 156 P C 0.067 177.488 177.300 0.201 0.000 1.205 156 P CA 0.358 63.509 63.100 0.084 0.000 0.771 156 P CB 0.996 32.736 31.700 0.067 0.000 0.858 157 F N 1.501 121.646 119.950 0.325 0.000 2.472 157 F HA 0.008 4.534 4.527 -0.001 0.000 0.312 157 F C 1.691 177.573 175.800 0.137 0.000 1.256 157 F CA 0.030 58.145 58.000 0.193 0.000 1.275 157 F CB 0.399 39.459 39.000 0.101 0.000 1.228 157 F HN 0.344 nan 8.300 nan 0.000 0.567 158 D N -0.208 120.396 120.400 0.340 0.000 2.788 158 D HA 0.349 4.989 4.640 -0.001 0.000 0.289 158 D C 0.389 176.756 176.300 0.111 0.000 1.340 158 D CA 0.111 54.224 54.000 0.188 0.000 0.831 158 D CB 0.051 40.947 40.800 0.160 0.000 1.103 158 D HN 0.772 nan 8.370 nan 0.000 0.476 159 G N 1.110 109.973 108.800 0.105 0.000 2.697 159 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.240 159 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.240 159 G C -2.503 172.393 174.900 -0.008 0.000 1.346 159 G CA -0.832 44.295 45.100 0.046 0.000 0.887 159 G HN 0.320 nan 8.290 nan 0.000 0.569 160 P HA 0.384 nan 4.420 nan 0.000 0.264 160 P C 0.994 178.248 177.300 -0.078 0.000 1.183 160 P CA 2.171 65.228 63.100 -0.072 0.000 0.763 160 P CB 0.331 31.998 31.700 -0.055 0.000 0.807 161 G N 3.015 111.738 108.800 -0.127 0.000 2.697 161 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.240 161 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.240 161 G C 0.311 175.157 174.900 -0.090 0.000 1.346 161 G CA 0.021 45.050 45.100 -0.118 0.000 0.887 161 G HN 0.632 nan 8.290 nan 0.000 0.569 162 N N -2.241 116.421 118.700 -0.063 0.000 1.347 162 N HA -0.274 4.466 4.740 -0.001 0.000 0.141 162 N C 0.934 176.423 175.510 -0.036 0.000 0.677 162 N CA 1.799 54.831 53.050 -0.029 0.000 1.016 162 N CB -1.378 37.112 38.487 0.005 0.000 1.268 162 N HN 1.513 nan 8.380 nan 0.000 0.487 163 V N 3.037 122.959 119.914 0.014 0.000 2.458 163 V HA -0.026 4.094 4.120 -0.001 0.000 0.287 163 V C 1.740 177.786 176.094 -0.079 0.000 1.009 163 V CA 0.484 62.807 62.300 0.038 0.000 1.091 163 V CB 0.020 31.954 31.823 0.185 0.000 0.960 163 V HN 0.302 nan 8.190 nan 0.000 0.476 164 L N 4.410 125.566 121.223 -0.113 0.000 2.168 164 L HA 0.483 4.823 4.340 -0.001 0.000 0.203 164 L C 0.954 177.745 176.870 -0.131 0.000 1.078 164 L CA 1.105 55.843 54.840 -0.171 0.000 0.780 164 L CB -0.170 41.764 42.059 -0.208 0.000 0.939 164 L HN 0.760 nan 8.230 nan 0.000 0.451 165 A N -1.155 121.600 122.820 -0.107 0.000 2.540 165 A HA 0.611 4.931 4.320 -0.001 0.000 0.291 165 A C -1.572 176.038 177.584 0.043 0.000 1.083 165 A CA -0.561 51.354 52.037 -0.204 0.000 0.650 165 A CB 0.986 19.697 19.000 -0.481 0.000 1.292 165 A HN 0.362 nan 8.150 nan 0.000 0.435 166 H N -1.354 117.760 119.070 0.074 0.000 3.046 166 H HA 0.852 5.407 4.556 -0.001 0.000 0.361 166 H C -0.818 174.398 175.328 -0.186 0.000 1.235 166 H CA -0.599 55.440 56.048 -0.015 0.000 1.146 166 H CB 1.655 31.414 29.762 -0.004 0.000 1.859 166 H HN 1.615 nan 8.280 nan 0.000 0.548 167 A N 1.745 124.519 122.820 -0.076 0.000 2.556 167 A HA 0.575 4.895 4.320 -0.001 0.000 0.294 167 A C -2.085 175.265 177.584 -0.391 0.000 1.091 167 A CA -0.815 51.129 52.037 -0.154 0.000 0.704 167 A CB 1.572 20.580 19.000 0.013 0.000 1.300 167 A HN 0.527 nan 8.150 nan 0.000 0.406 168 Y N 0.574 120.754 120.300 -0.199 0.000 2.387 168 Y HA 0.589 5.139 4.550 -0.001 0.000 0.330 168 Y C 1.025 176.756 175.900 -0.281 0.000 1.133 168 Y CA 0.095 58.028 58.100 -0.278 0.000 1.152 168 Y CB 1.413 39.724 38.460 -0.248 0.000 1.215 168 Y HN 0.919 nan 8.280 nan 0.000 0.466 169 A N 3.844 126.426 122.820 -0.397 0.000 2.429 169 A HA 0.340 4.660 4.320 -0.001 0.000 0.242 169 A C -2.439 174.925 177.584 -0.367 0.000 1.088 169 A CA -1.333 50.400 52.037 -0.507 0.000 0.784 169 A CB -0.582 17.789 19.000 -1.048 0.000 1.038 169 A HN 0.536 nan 8.150 nan 0.000 0.501 170 P HA 0.341 nan 4.420 nan 0.000 0.266 170 P C 0.481 177.283 177.300 -0.829 0.000 1.186 170 P CA 1.705 64.172 63.100 -1.056 0.000 0.767 170 P CB 0.423 31.382 31.700 -1.235 0.000 0.820 171 G N 1.777 109.980 108.800 -0.994 0.000 2.369 171 G HA2 0.206 4.166 3.960 -0.001 0.000 0.293 171 G HA3 0.206 4.166 3.960 -0.001 0.000 0.293 171 G C -3.324 171.500 174.900 -0.128 0.000 1.301 171 G CA -0.822 44.025 45.100 -0.422 0.000 0.913 171 G HN 0.373 nan 8.290 nan 0.000 0.540 172 P HA 0.552 nan 4.420 nan 0.000 0.282 172 P C 1.162 178.467 177.300 0.009 0.000 1.287 172 P CA 1.316 64.444 63.100 0.046 0.000 0.792 172 P CB 0.836 32.550 31.700 0.023 0.000 1.163 173 G N 0.988 109.799 108.800 0.019 0.000 2.582 173 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.288 173 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.288 173 G C 0.838 175.707 174.900 -0.052 0.000 1.247 173 G CA 0.638 45.725 45.100 -0.022 0.000 0.972 173 G HN 0.580 nan 8.290 nan 0.000 0.557 174 I N 0.347 120.829 120.570 -0.147 0.000 2.800 174 I HA 0.078 4.248 4.170 -0.001 0.000 0.266 174 I C 0.970 176.889 176.117 -0.330 0.000 1.249 174 I CA 0.768 61.897 61.300 -0.286 0.000 1.458 174 I CB -1.287 36.392 38.000 -0.535 0.000 1.093 174 I HN 0.419 nan 8.210 nan 0.000 0.466 175 N N 1.648 120.238 118.700 -0.184 0.000 2.479 175 N HA 0.393 5.133 4.740 -0.001 0.000 0.257 175 N C 1.368 176.921 175.510 0.072 0.000 1.232 175 N CA 0.927 53.921 53.050 -0.093 0.000 0.920 175 N CB 0.444 38.844 38.487 -0.146 0.000 1.105 175 N HN 0.388 nan 8.380 nan 0.000 0.444 176 G N 0.627 109.500 108.800 0.121 0.000 2.257 176 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.267 176 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.267 176 G C -0.321 174.714 174.900 0.225 0.000 0.984 176 G CA 0.300 45.593 45.100 0.322 0.000 0.626 176 G HN 0.616 nan 8.290 nan 0.000 0.540 177 D N 1.043 121.530 120.400 0.145 0.000 2.414 177 D HA 0.571 5.210 4.640 -0.001 0.000 0.242 177 D C 0.477 176.816 176.300 0.066 0.000 1.129 177 D CA 1.053 55.111 54.000 0.097 0.000 0.885 177 D CB 1.297 42.114 40.800 0.029 0.000 1.198 177 D HN 0.809 nan 8.370 nan 0.000 0.437 178 A N 2.749 125.602 122.820 0.055 0.000 2.311 178 A HA 0.417 4.737 4.320 -0.001 0.000 0.306 178 A C -0.907 176.746 177.584 0.115 0.000 1.189 178 A CA -0.655 51.389 52.037 0.013 0.000 0.791 178 A CB 0.323 19.372 19.000 0.080 0.000 1.172 178 A HN 0.653 nan 8.150 nan 0.000 0.481 179 H N 1.018 120.161 119.070 0.121 0.000 2.458 179 H HA 0.560 5.116 4.556 -0.000 0.000 0.330 179 H C -1.398 173.870 175.328 -0.101 0.000 1.111 179 H CA -0.406 55.724 56.048 0.136 0.000 1.245 179 H CB 1.522 31.428 29.762 0.239 0.000 1.456 179 H HN 0.574 nan 8.280 nan 0.000 0.488 180 F N 0.984 120.918 119.950 -0.026 0.000 2.482 180 F HA 0.106 4.633 4.527 -0.001 0.000 0.331 180 F C 0.246 175.928 175.800 -0.196 0.000 1.115 180 F CA -1.062 56.790 58.000 -0.248 0.000 0.955 180 F CB 1.358 39.901 39.000 -0.762 0.000 1.136 180 F HN 0.524 nan 8.300 nan 0.000 0.452 181 D N 2.350 122.525 120.400 -0.375 0.000 2.339 181 D HA 0.009 4.648 4.640 -0.001 0.000 0.256 181 D C 0.660 177.115 176.300 0.258 0.000 1.214 181 D CA 0.321 53.992 54.000 -0.548 0.000 0.877 181 D CB 0.651 40.842 40.800 -1.015 0.000 1.111 181 D HN 0.452 nan 8.370 nan 0.000 0.478 182 D N 2.325 122.898 120.400 0.289 0.000 2.363 182 D HA -0.094 4.546 4.640 -0.001 0.000 0.220 182 D C 0.406 176.769 176.300 0.105 0.000 0.994 182 D CA 0.295 54.499 54.000 0.339 0.000 0.890 182 D CB 0.327 41.278 40.800 0.252 0.000 0.906 182 D HN 0.446 nan 8.370 nan 0.000 0.530 183 D N 0.667 121.077 120.400 0.017 0.000 2.378 183 D HA -0.034 4.605 4.640 -0.001 0.000 0.227 183 D C 0.286 176.496 176.300 -0.150 0.000 1.012 183 D CA 0.550 54.523 54.000 -0.044 0.000 0.905 183 D CB 0.325 41.113 40.800 -0.020 0.000 0.895 183 D HN 0.271 nan 8.370 nan 0.000 0.532 184 E N 0.104 120.139 120.200 -0.275 0.000 2.227 184 E HA 0.254 4.603 4.350 -0.001 0.000 0.268 184 E C -0.166 176.105 176.600 -0.549 0.000 0.990 184 E CA -0.740 55.341 56.400 -0.532 0.000 0.856 184 E CB 0.990 30.076 29.700 -1.025 0.000 1.159 184 E HN -0.146 nan 8.360 nan 0.000 0.401 185 Q N 1.288 120.800 119.800 -0.480 0.000 2.465 185 Q HA 0.189 4.529 4.340 -0.001 0.000 0.237 185 Q C -1.606 174.202 176.000 -0.320 0.000 1.051 185 Q CA -0.256 55.373 55.803 -0.290 0.000 0.874 185 Q CB 0.103 28.744 28.738 -0.161 0.000 1.207 185 Q HN 0.359 nan 8.270 nan 0.000 0.508 186 W N 3.200 124.486 121.300 -0.022 0.000 2.303 186 W HA 0.347 5.006 4.660 -0.001 0.000 0.318 186 W C 0.449 176.973 176.519 0.008 0.000 1.362 186 W CA -0.253 57.097 57.345 0.008 0.000 1.234 186 W CB 0.885 30.361 29.460 0.026 0.000 1.248 186 W HN 0.540 nan 8.180 nan 0.000 0.546 187 T N -0.802 113.902 114.554 0.251 0.000 2.906 187 T HA 0.349 4.699 4.350 -0.001 0.000 0.295 187 T C 0.618 175.423 174.700 0.175 0.000 1.075 187 T CA -1.194 61.002 62.100 0.160 0.000 1.005 187 T CB 1.980 70.906 68.868 0.095 0.000 1.136 187 T HN 0.573 nan 8.240 nan 0.000 0.498 188 K N 0.058 120.530 120.400 0.119 0.000 2.418 188 K HA 0.115 4.435 4.320 -0.001 0.000 0.195 188 K C 0.008 176.659 176.600 0.086 0.000 1.035 188 K CA 0.341 56.689 56.287 0.102 0.000 1.003 188 K CB -0.144 32.392 32.500 0.061 0.000 0.793 188 K HN 0.730 nan 8.250 nan 0.000 0.494 189 D N 0.711 121.161 120.400 0.083 0.000 2.636 189 D HA -0.014 4.625 4.640 -0.001 0.000 0.236 189 D C 0.535 176.888 176.300 0.088 0.000 1.176 189 D CA -0.262 53.780 54.000 0.069 0.000 1.081 189 D CB 0.143 40.968 40.800 0.043 0.000 1.213 189 D HN -0.024 nan 8.370 nan 0.000 0.633 190 T N -3.962 110.631 114.554 0.065 0.000 3.176 190 T HA 0.152 4.501 4.350 -0.001 0.000 0.263 190 T C 1.172 175.897 174.700 0.042 0.000 1.021 190 T CA 0.375 62.514 62.100 0.065 0.000 0.905 190 T CB -0.953 67.941 68.868 0.043 0.000 1.057 190 T HN 0.492 nan 8.240 nan 0.000 0.558 191 T N -2.091 112.484 114.554 0.035 0.000 3.085 191 T HA 0.443 4.793 4.350 -0.001 0.000 0.263 191 T C 1.211 175.911 174.700 0.001 0.000 1.127 191 T CA 0.463 62.571 62.100 0.014 0.000 1.103 191 T CB 0.040 68.914 68.868 0.011 0.000 0.921 191 T HN 0.540 nan 8.240 nan 0.000 0.510 192 G N 0.723 109.528 108.800 0.008 0.000 3.265 192 G HA2 0.475 4.434 3.960 -0.001 0.000 0.171 192 G HA3 0.475 4.434 3.960 -0.001 0.000 0.171 192 G C -1.059 173.836 174.900 -0.009 0.000 1.110 192 G CA -0.521 44.558 45.100 -0.035 0.000 0.855 192 G HN 0.191 nan 8.290 nan 0.000 0.658 193 T N 1.654 116.118 114.554 -0.151 0.000 2.738 193 T HA 0.275 4.625 4.350 -0.001 0.000 0.294 193 T C 0.182 174.949 174.700 0.112 0.000 0.914 193 T CA -0.141 61.831 62.100 -0.213 0.000 1.052 193 T CB 0.344 68.718 68.868 -0.823 0.000 0.897 193 T HN 0.429 nan 8.240 nan 0.000 0.522 194 N N 2.827 121.730 118.700 0.338 0.000 2.434 194 N HA 0.032 4.771 4.740 -0.001 0.000 0.268 194 N C 1.121 176.927 175.510 0.492 0.000 1.256 194 N CA -0.338 52.943 53.050 0.385 0.000 0.914 194 N CB 0.363 39.057 38.487 0.345 0.000 1.088 194 N HN 0.434 nan 8.380 nan 0.000 0.478 195 L N 5.676 127.195 121.223 0.494 0.000 1.989 195 L HA -0.064 4.276 4.340 -0.001 0.000 0.211 195 L C 1.691 178.683 176.870 0.203 0.000 1.071 195 L CA 1.755 56.799 54.840 0.340 0.000 0.749 195 L CB -1.048 41.101 42.059 0.151 0.000 0.890 195 L HN 0.763 nan 8.230 nan 0.000 0.431 196 F N -0.601 119.394 119.950 0.075 0.000 2.091 196 F HA -0.273 4.254 4.527 -0.001 0.000 0.299 196 F C 2.155 177.962 175.800 0.011 0.000 1.103 196 F CA 2.010 60.013 58.000 0.004 0.000 1.228 196 F CB -0.581 38.395 39.000 -0.040 0.000 0.984 196 F HN 0.182 nan 8.300 nan 0.000 0.477 197 L N 0.127 121.266 121.223 -0.139 0.000 2.017 197 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 197 L C 2.243 179.102 176.870 -0.019 0.000 1.073 197 L CA 1.687 56.378 54.840 -0.247 0.000 0.745 197 L CB -0.934 41.166 42.059 0.068 0.000 0.894 197 L HN 0.103 nan 8.230 nan 0.000 0.432 198 V N -0.314 119.728 119.914 0.214 0.000 2.548 198 V HA -0.182 3.938 4.120 -0.001 0.000 0.249 198 V C 2.708 178.956 176.094 0.257 0.000 1.055 198 V CA 1.272 63.736 62.300 0.274 0.000 1.065 198 V CB -1.106 30.954 31.823 0.395 0.000 0.681 198 V HN 0.573 nan 8.190 nan 0.000 0.462 199 A N 0.354 123.303 122.820 0.216 0.000 1.877 199 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 199 A C 2.473 180.104 177.584 0.080 0.000 1.186 199 A CA 2.088 54.255 52.037 0.216 0.000 0.620 199 A CB -0.893 18.116 19.000 0.014 0.000 0.822 199 A HN 0.547 nan 8.150 nan 0.000 0.443 200 A N -0.840 121.902 122.820 -0.130 0.000 1.892 200 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 200 A C 2.041 179.764 177.584 0.232 0.000 1.188 200 A CA 2.364 54.358 52.037 -0.072 0.000 0.631 200 A CB -0.998 17.680 19.000 -0.535 0.000 0.822 200 A HN 0.809 nan 8.150 nan 0.000 0.447 201 H N -0.347 118.760 119.070 0.062 0.000 2.293 201 H HA -0.104 4.452 4.556 -0.001 0.000 0.300 201 H C 2.066 177.373 175.328 -0.035 0.000 1.082 201 H CA 1.964 58.056 56.048 0.073 0.000 1.308 201 H CB 0.028 29.834 29.762 0.074 0.000 1.375 201 H HN 0.394 nan 8.280 nan 0.000 0.495 202 E N 0.438 120.691 120.200 0.089 0.000 2.085 202 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 202 E C 2.544 179.129 176.600 -0.025 0.000 0.994 202 E CA 1.275 57.690 56.400 0.024 0.000 0.801 202 E CB -0.325 29.335 29.700 -0.067 0.000 0.743 202 E HN 0.617 nan 8.360 nan 0.000 0.453 203 I N 0.876 121.449 120.570 0.006 0.000 2.493 203 I HA -0.157 4.012 4.170 -0.001 0.000 0.254 203 I C 2.409 178.340 176.117 -0.309 0.000 1.160 203 I CA 0.909 62.169 61.300 -0.067 0.000 1.445 203 I CB -0.517 37.470 38.000 -0.021 0.000 1.086 203 I HN 0.104 nan 8.210 nan 0.000 0.433 204 G N 0.609 109.188 108.800 -0.368 0.000 2.529 204 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.219 204 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.219 204 G C 1.504 176.186 174.900 -0.363 0.000 1.177 204 G CA 1.030 45.728 45.100 -0.669 0.000 0.773 204 G HN 0.350 nan 8.290 nan 0.000 0.573 205 H N 0.736 119.718 119.070 -0.147 0.000 2.353 205 H HA -0.016 4.539 4.556 -0.001 0.000 0.300 205 H C 3.067 178.431 175.328 0.061 0.000 1.090 205 H CA 1.411 57.485 56.048 0.044 0.000 1.327 205 H CB -0.590 29.189 29.762 0.028 0.000 1.383 205 H HN 0.308 nan 8.280 nan 0.000 0.508 206 S N 0.439 116.214 115.700 0.125 0.000 2.400 206 S HA -0.065 4.404 4.470 -0.001 0.000 0.232 206 S C 2.173 176.940 174.600 0.278 0.000 1.025 206 S CA 0.723 59.026 58.200 0.171 0.000 0.993 206 S CB -0.126 63.168 63.200 0.158 0.000 0.808 206 S HN 0.288 nan 8.310 nan 0.000 0.478 207 L N 0.110 121.413 121.223 0.134 0.000 2.592 207 L HA 0.296 4.636 4.340 -0.001 0.000 0.227 207 L C 1.606 178.613 176.870 0.228 0.000 1.127 207 L CA 0.406 55.378 54.840 0.221 0.000 0.884 207 L CB -0.015 41.998 42.059 -0.076 0.000 1.065 207 L HN 0.498 nan 8.230 nan 0.000 0.457 208 G N -0.132 108.776 108.800 0.179 0.000 2.205 208 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.180 208 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.180 208 G C 0.003 175.072 174.900 0.281 0.000 1.004 208 G CA -0.667 44.587 45.100 0.256 0.000 0.670 208 G HN 0.091 nan 8.290 nan 0.000 0.496 209 L N 0.943 122.254 121.223 0.147 0.000 2.312 209 L HA 0.721 5.061 4.340 -0.001 0.000 0.281 209 L C 0.710 177.554 176.870 -0.044 0.000 1.070 209 L CA -0.957 53.893 54.840 0.017 0.000 0.805 209 L CB 0.945 42.950 42.059 -0.089 0.000 1.174 209 L HN 0.122 nan 8.230 nan 0.000 0.434 210 F N 1.663 121.335 119.950 -0.464 0.000 2.456 210 F HA 0.379 4.904 4.527 -0.002 0.000 0.364 210 F C 0.395 176.063 175.800 -0.219 0.000 1.092 210 F CA -0.967 56.617 58.000 -0.694 0.000 1.125 210 F CB 0.649 39.097 39.000 -0.920 0.000 1.543 210 F HN 0.331 nan 8.300 nan 0.000 0.504 211 H N 0.335 118.797 119.070 -1.013 0.000 2.722 211 H HA 0.312 4.867 4.556 -0.001 0.000 0.328 211 H C -0.127 175.066 175.328 -0.225 0.000 1.067 211 H CA -0.179 55.543 56.048 -0.543 0.000 1.447 211 H CB 0.960 30.315 29.762 -0.679 0.000 1.469 211 H HN 0.422 nan 8.280 nan 0.000 0.544 212 S N 1.972 117.752 115.700 0.133 0.000 2.632 212 S HA 0.388 4.857 4.470 -0.001 0.000 0.271 212 S C 1.124 175.860 174.600 0.227 0.000 1.260 212 S CA -0.216 58.091 58.200 0.178 0.000 1.010 212 S CB 0.940 64.282 63.200 0.237 0.000 0.965 212 S HN 0.774 nan 8.310 nan 0.000 0.534 213 A N 2.913 125.843 122.820 0.182 0.000 2.220 213 A HA 0.242 4.561 4.320 -0.001 0.000 0.211 213 A C 0.925 178.602 177.584 0.155 0.000 1.176 213 A CA -0.113 52.042 52.037 0.196 0.000 0.834 213 A CB -0.390 18.666 19.000 0.093 0.000 0.868 213 A HN 0.777 nan 8.150 nan 0.000 0.488 214 N N 0.949 119.713 118.700 0.106 0.000 2.442 214 N HA 0.046 4.786 4.740 -0.001 0.000 0.265 214 N C 0.488 175.851 175.510 -0.246 0.000 1.138 214 N CA 0.490 53.522 53.050 -0.030 0.000 0.956 214 N CB 0.971 39.474 38.487 0.027 0.000 1.067 214 N HN 0.157 nan 8.380 nan 0.000 0.474 215 T N 2.245 116.484 114.554 -0.526 0.000 3.007 215 T HA -0.043 4.306 4.350 -0.001 0.000 0.270 215 T C 0.818 175.252 174.700 -0.443 0.000 1.107 215 T CA 0.955 62.486 62.100 -0.948 0.000 1.118 215 T CB 0.185 68.648 68.868 -0.675 0.000 0.889 215 T HN 0.534 nan 8.240 nan 0.000 0.506 216 E N 0.765 120.837 120.200 -0.213 0.000 2.474 216 E HA 0.362 4.711 4.350 -0.001 0.000 0.195 216 E C 0.609 177.201 176.600 -0.013 0.000 1.039 216 E CA -0.137 56.204 56.400 -0.098 0.000 0.881 216 E CB 0.130 29.779 29.700 -0.085 0.000 0.970 216 E HN 0.474 nan 8.360 nan 0.000 0.486 217 A N 1.112 123.954 122.820 0.037 0.000 2.316 217 A HA 0.269 4.588 4.320 -0.001 0.000 0.284 217 A C 1.034 178.757 177.584 0.232 0.000 1.115 217 A CA -0.471 51.645 52.037 0.131 0.000 0.812 217 A CB 0.607 19.708 19.000 0.168 0.000 1.064 217 A HN 0.167 nan 8.150 nan 0.000 0.489 218 L N 1.691 123.063 121.223 0.248 0.000 2.131 218 L HA -0.065 4.274 4.340 -0.001 0.000 0.210 218 L C 1.624 178.754 176.870 0.434 0.000 1.092 218 L CA 1.908 56.952 54.840 0.339 0.000 0.759 218 L CB -0.419 41.833 42.059 0.321 0.000 0.903 218 L HN 0.646 nan 8.230 nan 0.000 0.435 219 M N -1.318 118.494 119.600 0.354 0.000 2.618 219 M HA 0.035 4.514 4.480 -0.001 0.000 0.240 219 M C 0.008 176.565 176.300 0.429 0.000 1.123 219 M CA -0.199 55.286 55.300 0.308 0.000 1.060 219 M CB -1.376 31.322 32.600 0.163 0.000 1.535 219 M HN 0.191 nan 8.290 nan 0.000 0.507 220 Y N 4.244 124.685 120.300 0.235 0.000 2.526 220 Y HA 0.104 4.653 4.550 -0.000 0.000 0.330 220 Y C -1.228 174.720 175.900 0.079 0.000 1.156 220 Y CA -1.809 56.362 58.100 0.119 0.000 1.419 220 Y CB 0.535 39.036 38.460 0.068 0.000 1.250 220 Y HN 0.082 nan 8.280 nan 0.000 0.540 221 P HA -0.122 nan 4.420 nan 0.000 0.236 221 P C -0.371 176.677 177.300 -0.420 0.000 1.172 221 P CA 1.037 63.753 63.100 -0.640 0.000 0.759 221 P CB 0.085 31.217 31.700 -0.947 0.000 0.843 222 L N 0.537 121.584 121.223 -0.292 0.000 2.259 222 L HA 0.253 4.593 4.340 -0.001 0.000 0.288 222 L C 0.093 177.028 176.870 0.107 0.000 1.051 222 L CA -1.115 53.724 54.840 -0.002 0.000 0.824 222 L CB 0.294 42.476 42.059 0.204 0.000 1.206 222 L HN -0.072 nan 8.230 nan 0.000 0.429 223 Y N 3.787 124.068 120.300 -0.031 0.000 2.486 223 Y HA 0.150 4.700 4.550 -0.001 0.000 0.348 223 Y C 0.161 176.094 175.900 0.056 0.000 1.000 223 Y CA -0.128 57.969 58.100 -0.006 0.000 1.253 223 Y CB 0.158 38.584 38.460 -0.057 0.000 1.140 223 Y HN 0.510 nan 8.280 nan 0.000 0.526 224 H N 2.243 121.072 119.070 -0.402 0.000 2.525 224 H HA 0.409 4.965 4.556 -0.000 0.000 0.340 224 H C -0.148 174.878 175.328 -0.504 0.000 1.168 224 H CA -0.644 55.240 56.048 -0.273 0.000 1.247 224 H CB 1.312 30.991 29.762 -0.140 0.000 1.568 224 H HN 0.549 nan 8.280 nan 0.000 0.536 225 S N 3.749 118.991 115.700 -0.764 0.000 4.183 225 S HA 0.111 4.580 4.470 -0.001 0.000 0.195 225 S C 0.203 174.697 174.600 -0.178 0.000 1.421 225 S CA -0.364 57.597 58.200 -0.400 0.000 0.920 225 S CB -0.967 62.067 63.200 -0.276 0.000 1.525 225 S HN 0.450 nan 8.310 nan 0.000 0.447 226 L N 3.114 124.287 121.223 -0.082 0.000 2.597 226 L HA -0.033 4.306 4.340 -0.001 0.000 0.261 226 L C 2.173 179.083 176.870 0.067 0.000 1.389 226 L CA -0.341 54.557 54.840 0.097 0.000 1.203 226 L CB -1.082 41.006 42.059 0.049 0.000 1.401 226 L HN 0.623 nan 8.230 nan 0.000 0.443 227 T N -1.808 112.789 114.554 0.072 0.000 2.649 227 T HA -0.254 4.095 4.350 -0.001 0.000 0.268 227 T C 0.888 175.624 174.700 0.060 0.000 1.036 227 T CA 1.330 63.463 62.100 0.054 0.000 1.157 227 T CB -0.493 68.404 68.868 0.049 0.000 0.861 227 T HN 0.641 nan 8.240 nan 0.000 0.445 228 D N 2.221 122.663 120.400 0.069 0.000 2.597 228 D HA 0.162 4.801 4.640 -0.001 0.000 0.228 228 D C 1.060 177.420 176.300 0.100 0.000 1.120 228 D CA -0.276 53.765 54.000 0.069 0.000 1.083 228 D CB -0.463 40.371 40.800 0.056 0.000 1.116 228 D HN 0.406 nan 8.370 nan 0.000 0.487 229 L N 0.741 122.020 121.223 0.093 0.000 2.201 229 L HA -0.158 4.182 4.340 -0.001 0.000 0.212 229 L C 2.544 179.484 176.870 0.117 0.000 1.105 229 L CA 1.446 56.358 54.840 0.119 0.000 0.775 229 L CB -0.669 41.428 42.059 0.063 0.000 0.913 229 L HN 0.366 nan 8.230 nan 0.000 0.440 230 T N -2.577 112.019 114.554 0.070 0.000 2.849 230 T HA -0.276 4.073 4.350 -0.001 0.000 0.270 230 T C 1.929 176.668 174.700 0.064 0.000 1.066 230 T CA 1.146 63.275 62.100 0.049 0.000 1.130 230 T CB -0.259 68.627 68.868 0.029 0.000 0.864 230 T HN 0.310 nan 8.240 nan 0.000 0.481 231 R N -0.786 119.765 120.500 0.085 0.000 2.290 231 R HA 0.306 4.646 4.340 -0.001 0.000 0.197 231 R C 0.188 176.538 176.300 0.084 0.000 0.913 231 R CA -0.582 55.556 56.100 0.063 0.000 1.040 231 R CB -0.136 30.189 30.300 0.042 0.000 0.992 231 R HN 0.428 nan 8.270 nan 0.000 0.500 232 F N 2.148 122.116 119.950 0.029 0.000 2.635 232 F HA -0.044 4.483 4.527 0.000 0.000 0.379 232 F C -0.026 175.791 175.800 0.029 0.000 1.094 232 F CA 1.022 59.052 58.000 0.049 0.000 1.300 232 F CB 0.359 39.435 39.000 0.127 0.000 1.035 232 F HN -0.075 nan 8.300 nan 0.000 0.581 233 R N 6.018 125.854 120.500 -1.106 0.000 2.536 233 R HA 0.385 4.724 4.340 -0.001 0.000 0.269 233 R C -1.922 173.769 176.300 -1.014 0.000 1.113 233 R CA -1.120 54.477 56.100 -0.838 0.000 0.948 233 R CB 1.002 31.084 30.300 -0.364 0.000 1.237 233 R HN 0.711 nan 8.270 nan 0.000 0.441 234 L N 3.574 124.344 121.223 -0.755 0.000 2.540 234 L HA 0.123 4.462 4.340 -0.001 0.000 0.276 234 L C -0.019 176.680 176.870 -0.285 0.000 1.212 234 L CA 0.914 55.479 54.840 -0.459 0.000 0.893 234 L CB 0.921 42.791 42.059 -0.316 0.000 1.138 234 L HN 0.737 nan 8.230 nan 0.000 0.491 235 S N 3.194 118.787 115.700 -0.179 0.000 2.592 235 S HA 0.145 4.615 4.470 -0.001 0.000 0.271 235 S C 0.817 175.392 174.600 -0.043 0.000 1.326 235 S CA -0.164 57.978 58.200 -0.096 0.000 1.024 235 S CB 1.202 64.378 63.200 -0.040 0.000 0.921 235 S HN 0.713 nan 8.310 nan 0.000 0.527 236 Q N 1.138 120.922 119.800 -0.026 0.000 2.234 236 Q HA -0.170 4.170 4.340 -0.001 0.000 0.206 236 Q C 1.401 177.428 176.000 0.046 0.000 0.980 236 Q CA 2.416 58.221 55.803 0.003 0.000 0.869 236 Q CB -0.695 28.047 28.738 0.007 0.000 0.912 236 Q HN 0.967 nan 8.270 nan 0.000 0.436 237 D N -0.465 119.979 120.400 0.074 0.000 2.117 237 D HA -0.166 4.474 4.640 -0.001 0.000 0.197 237 D C 1.130 177.525 176.300 0.158 0.000 0.987 237 D CA 1.610 55.703 54.000 0.155 0.000 0.829 237 D CB -0.080 40.816 40.800 0.162 0.000 0.961 237 D HN 0.357 nan 8.370 nan 0.000 0.460 238 D N -0.162 120.316 120.400 0.130 0.000 2.117 238 D HA -0.113 4.527 4.640 -0.001 0.000 0.198 238 D C 2.321 178.711 176.300 0.149 0.000 0.982 238 D CA 0.676 54.787 54.000 0.185 0.000 0.828 238 D CB -0.026 40.874 40.800 0.167 0.000 0.967 238 D HN 0.390 nan 8.370 nan 0.000 0.464 239 I N 1.555 122.164 120.570 0.065 0.000 2.179 239 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 239 I C 2.117 178.224 176.117 -0.018 0.000 1.088 239 I CA 0.767 62.096 61.300 0.048 0.000 1.357 239 I CB -0.297 37.711 38.000 0.013 0.000 1.051 239 I HN -0.093 nan 8.210 nan 0.000 0.409 240 N N 1.275 119.935 118.700 -0.065 0.000 2.069 240 N HA -0.150 4.590 4.740 -0.001 0.000 0.191 240 N C 1.897 177.027 175.510 -0.633 0.000 1.031 240 N CA 1.810 54.751 53.050 -0.183 0.000 0.852 240 N CB -0.836 37.655 38.487 0.006 0.000 1.018 240 N HN 0.448 nan 8.380 nan 0.000 0.423 241 G N 0.546 108.828 108.800 -0.863 0.000 2.402 241 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.216 241 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.216 241 G C 1.577 176.194 174.900 -0.471 0.000 1.162 241 G CA 0.291 44.601 45.100 -1.316 0.000 0.777 241 G HN 0.262 nan 8.290 nan 0.000 0.539 242 I N 0.490 120.992 120.570 -0.113 0.000 2.439 242 I HA -0.016 4.153 4.170 -0.001 0.000 0.251 242 I C 2.645 178.819 176.117 0.095 0.000 1.139 242 I CA 1.003 62.356 61.300 0.089 0.000 1.438 242 I CB -0.122 38.069 38.000 0.319 0.000 1.085 242 I HN 0.209 nan 8.210 nan 0.000 0.427 243 Q N -0.785 119.019 119.800 0.006 0.000 2.378 243 Q HA -0.065 4.274 4.340 -0.001 0.000 0.205 243 Q C 2.195 178.163 176.000 -0.053 0.000 0.954 243 Q CA 1.128 56.941 55.803 0.018 0.000 0.901 243 Q CB -0.019 28.727 28.738 0.013 0.000 0.981 243 Q HN 0.408 nan 8.270 nan 0.000 0.483 244 S N 0.727 116.333 115.700 -0.156 0.000 2.423 244 S HA -0.042 4.428 4.470 -0.001 0.000 0.231 244 S C 1.773 176.291 174.600 -0.136 0.000 1.014 244 S CA 0.876 58.998 58.200 -0.129 0.000 0.965 244 S CB 0.068 63.167 63.200 -0.168 0.000 0.785 244 S HN 0.291 nan 8.310 nan 0.000 0.495 245 L N -1.738 119.349 121.223 -0.228 0.000 2.316 245 L HA 0.202 4.541 4.340 -0.001 0.000 0.207 245 L C 1.198 177.661 176.870 -0.678 0.000 1.070 245 L CA 0.794 55.333 54.840 -0.501 0.000 0.820 245 L CB -0.172 41.446 42.059 -0.735 0.000 0.992 245 L HN 0.277 nan 8.230 nan 0.000 0.466 246 Y N -0.232 120.078 120.300 0.017 0.000 2.527 246 Y HA 0.512 5.062 4.550 -0.000 0.000 0.247 246 Y C 1.289 177.203 175.900 0.023 0.000 1.138 246 Y CA -0.077 58.040 58.100 0.028 0.000 1.228 246 Y CB 0.507 38.992 38.460 0.041 0.000 1.252 246 Y HN 0.115 nan 8.280 nan 0.000 0.531 247 G N 1.861 110.725 108.800 0.105 0.000 2.860 247 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.553 247 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.553 247 G C -2.853 172.100 174.900 0.089 0.000 1.439 247 G CA -0.884 44.262 45.100 0.076 0.000 0.879 247 G HN 0.034 nan 8.290 nan 0.000 0.545 248 P HA 0.400 nan 4.420 nan 0.000 0.277 248 P C -2.591 174.744 177.300 0.058 0.000 1.271 248 P CA -1.275 61.860 63.100 0.058 0.000 0.795 248 P CB 0.114 31.838 31.700 0.041 0.000 1.101 249 P HA 0.078 nan 4.420 nan 0.000 0.267 249 P C -1.672 175.650 177.300 0.037 0.000 1.200 249 P CA -0.530 62.597 63.100 0.045 0.000 0.772 249 P CB -0.982 30.742 31.700 0.041 0.000 0.855 250 P HA -0.199 nan 4.420 nan 0.000 0.218 250 P C -1.007 176.307 177.300 0.024 0.000 1.165 250 P CA 1.822 64.939 63.100 0.028 0.000 0.922 250 P CB 0.062 31.776 31.700 0.024 0.000 0.794 251 D N 0.000 120.414 120.400 0.023 0.000 6.856 251 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 251 D CA 0.000 54.012 54.000 0.020 0.000 0.868 251 D CB 0.000 40.810 40.800 0.017 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683