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 1r13_1_A DATA FIRST_RESID 84 DATA SEQUENCE DEELQTELYE IKHQILQTMG VLSLQGSMLS VGDKVFSTNG QSVNFDTIKE DATA SEQUENCE McTRAGGNIA VPRTPEENEA IASIAKKYNN YVYLGMIEDQ TPGDFHYLDG DATA SEQUENCE ASVSYTNWYP GEPRGQGKEK cVEMYTDGTW NDRGcLQYRL AVcEF 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 84 D HA 0.000 nan 4.640 nan 0.000 0.175 84 D C 0.000 176.305 176.300 0.008 0.000 2.045 84 D CA 0.000 54.004 54.000 0.006 0.000 0.868 84 D CB 0.000 40.803 40.800 0.005 0.000 0.688 85 E N 0.414 120.617 120.200 0.005 0.000 2.190 85 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 85 E C 1.424 178.026 176.600 0.005 0.000 0.978 85 E CA 0.892 57.294 56.400 0.003 0.000 0.839 85 E CB 0.121 29.820 29.700 -0.002 0.000 0.787 85 E HN 0.572 nan 8.360 nan 0.000 0.473 86 E N 0.426 120.629 120.200 0.005 0.000 2.268 86 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 86 E C 2.069 178.678 176.600 0.015 0.000 0.995 86 E CA 0.246 56.650 56.400 0.007 0.000 0.836 86 E CB 0.042 29.745 29.700 0.005 0.000 0.763 86 E HN 0.187 nan 8.360 nan 0.000 0.491 87 L N 0.958 122.191 121.223 0.016 0.000 2.095 87 L HA -0.133 4.207 4.340 -0.000 0.000 0.204 87 L C 2.292 179.183 176.870 0.034 0.000 1.080 87 L CA 1.763 56.616 54.840 0.022 0.000 0.759 87 L CB -0.775 41.294 42.059 0.017 0.000 0.914 87 L HN 0.206 nan 8.230 nan 0.000 0.439 88 Q N -0.011 119.809 119.800 0.033 0.000 2.135 88 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 88 Q C 1.912 177.957 176.000 0.076 0.000 0.981 88 Q CA 2.659 58.492 55.803 0.051 0.000 0.856 88 Q CB -0.358 28.403 28.738 0.038 0.000 0.902 88 Q HN 0.491 nan 8.270 nan 0.000 0.425 89 T N 0.469 115.052 114.554 0.047 0.000 2.737 89 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 89 T C 1.389 176.141 174.700 0.087 0.000 1.038 89 T CA 1.400 63.526 62.100 0.044 0.000 1.144 89 T CB -0.184 68.686 68.868 0.004 0.000 0.866 89 T HN 0.436 nan 8.240 nan 0.000 0.434 90 E N 0.926 121.165 120.200 0.064 0.000 2.058 90 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 90 E C 2.269 178.919 176.600 0.084 0.000 0.997 90 E CA 0.889 57.328 56.400 0.064 0.000 0.801 90 E CB -0.336 29.388 29.700 0.040 0.000 0.746 90 E HN 0.400 nan 8.360 nan 0.000 0.450 91 L N 0.063 121.334 121.223 0.080 0.000 2.079 91 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 91 L C 2.547 179.474 176.870 0.094 0.000 1.081 91 L CA 1.159 56.040 54.840 0.068 0.000 0.752 91 L CB -0.462 41.628 42.059 0.052 0.000 0.896 91 L HN 0.207 nan 8.230 nan 0.000 0.433 92 Y N 0.917 121.227 120.300 0.017 0.000 2.145 92 Y HA -0.303 4.247 4.550 -0.000 0.000 0.286 92 Y C 2.668 178.599 175.900 0.052 0.000 1.145 92 Y CA 2.066 60.179 58.100 0.021 0.000 1.148 92 Y CB -0.146 38.317 38.460 0.006 0.000 0.981 92 Y HN 0.199 nan 8.280 nan 0.000 0.507 93 E N -0.006 120.395 120.200 0.335 0.000 2.051 93 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 93 E C 2.200 178.887 176.600 0.144 0.000 0.991 93 E CA 1.764 58.322 56.400 0.263 0.000 0.799 93 E CB -0.364 29.437 29.700 0.169 0.000 0.748 93 E HN 0.590 nan 8.360 nan 0.000 0.449 94 I N 0.844 121.465 120.570 0.086 0.000 2.163 94 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 94 I C 2.456 178.581 176.117 0.014 0.000 1.085 94 I CA 1.366 62.687 61.300 0.035 0.000 1.347 94 I CB -0.221 37.793 38.000 0.022 0.000 1.044 94 I HN 0.083 nan 8.210 nan 0.000 0.408 95 K N -0.513 119.885 120.400 -0.003 0.000 2.097 95 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 95 K C 2.152 178.746 176.600 -0.010 0.000 1.049 95 K CA 1.347 57.607 56.287 -0.045 0.000 0.933 95 K CB -0.385 32.043 32.500 -0.120 0.000 0.717 95 K HN 0.489 nan 8.250 nan 0.000 0.442 96 H N 1.150 120.149 119.070 -0.117 0.000 2.321 96 H HA -0.136 4.419 4.556 -0.001 0.000 0.300 96 H C 2.013 177.321 175.328 -0.034 0.000 1.087 96 H CA 1.501 57.504 56.048 -0.077 0.000 1.319 96 H CB 0.320 30.086 29.762 0.007 0.000 1.379 96 H HN 0.246 nan 8.280 nan 0.000 0.501 97 Q N 0.316 120.071 119.800 -0.074 0.000 2.096 97 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 97 Q C 2.575 178.516 176.000 -0.097 0.000 0.982 97 Q CA 1.786 57.500 55.803 -0.149 0.000 0.850 97 Q CB 0.039 28.729 28.738 -0.081 0.000 0.901 97 Q HN 0.571 nan 8.270 nan 0.000 0.422 98 I N 0.609 121.147 120.570 -0.054 0.000 2.226 98 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 98 I C 2.119 178.210 176.117 -0.044 0.000 1.100 98 I CA 1.067 62.339 61.300 -0.048 0.000 1.374 98 I CB -0.254 37.723 38.000 -0.038 0.000 1.057 98 I HN 0.223 nan 8.210 nan 0.000 0.413 99 L N 0.006 121.213 121.223 -0.027 0.000 2.191 99 L HA -0.226 4.113 4.340 -0.000 0.000 0.212 99 L C 2.513 179.372 176.870 -0.018 0.000 1.103 99 L CA 1.297 56.132 54.840 -0.008 0.000 0.769 99 L CB -0.562 41.514 42.059 0.029 0.000 0.908 99 L HN 0.377 nan 8.230 nan 0.000 0.438 100 Q N -0.596 119.164 119.800 -0.065 0.000 2.096 100 Q HA -0.136 4.204 4.340 -0.000 0.000 0.197 100 Q C 2.340 178.303 176.000 -0.063 0.000 0.964 100 Q CA 1.926 57.679 55.803 -0.083 0.000 0.838 100 Q CB -0.170 28.460 28.738 -0.181 0.000 0.906 100 Q HN 0.608 nan 8.270 nan 0.000 0.444 101 T N -0.919 113.594 114.554 -0.068 0.000 2.821 101 T HA -0.086 4.263 4.350 -0.000 0.000 0.267 101 T C 1.901 176.572 174.700 -0.048 0.000 1.046 101 T CA 0.968 63.034 62.100 -0.057 0.000 1.139 101 T CB -0.148 68.683 68.868 -0.062 0.000 0.871 101 T HN 0.100 nan 8.240 nan 0.000 0.454 102 M N 0.949 120.523 119.600 -0.045 0.000 2.254 102 M HA 0.135 4.615 4.480 -0.000 0.000 0.265 102 M C 2.820 179.105 176.300 -0.024 0.000 1.066 102 M CA 1.499 56.776 55.300 -0.038 0.000 1.123 102 M CB -0.781 31.797 32.600 -0.037 0.000 1.388 102 M HN 0.531 nan 8.290 nan 0.000 0.425 103 G N 0.122 108.910 108.800 -0.019 0.000 2.418 103 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 103 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 103 G C 1.509 176.404 174.900 -0.009 0.000 1.158 103 G CA 0.668 45.764 45.100 -0.008 0.000 0.771 103 G HN 0.290 nan 8.290 nan 0.000 0.545 104 V N 0.923 120.826 119.914 -0.017 0.000 2.295 104 V HA -0.120 3.999 4.120 -0.000 0.000 0.246 104 V C 2.929 179.015 176.094 -0.013 0.000 1.049 104 V CA 1.487 63.777 62.300 -0.016 0.000 1.024 104 V CB -0.418 31.391 31.823 -0.024 0.000 0.648 104 V HN 0.344 nan 8.190 nan 0.000 0.447 105 L N -0.346 120.865 121.223 -0.020 0.000 2.083 105 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 105 L C 2.605 179.474 176.870 -0.001 0.000 1.083 105 L CA 1.596 56.425 54.840 -0.017 0.000 0.752 105 L CB -0.595 41.443 42.059 -0.035 0.000 0.899 105 L HN 0.315 nan 8.230 nan 0.000 0.433 106 S N 0.129 115.829 115.700 0.001 0.000 2.345 106 S HA -0.176 4.294 4.470 -0.000 0.000 0.220 106 S C 1.855 176.466 174.600 0.017 0.000 1.031 106 S CA 1.220 59.428 58.200 0.015 0.000 0.996 106 S CB -0.398 62.810 63.200 0.013 0.000 0.882 106 S HN 0.264 nan 8.310 nan 0.000 0.445 107 L N 2.148 123.377 121.223 0.010 0.000 2.079 107 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 107 L C 1.943 178.820 176.870 0.012 0.000 1.081 107 L CA 1.805 56.651 54.840 0.010 0.000 0.752 107 L CB -0.645 41.418 42.059 0.006 0.000 0.896 107 L HN 0.284 nan 8.230 nan 0.000 0.433 108 Q N -0.351 119.455 119.800 0.010 0.000 2.444 108 Q HA 0.144 4.484 4.340 -0.000 0.000 0.206 108 Q C 1.272 177.285 176.000 0.023 0.000 0.948 108 Q CA 0.633 56.443 55.803 0.012 0.000 0.946 108 Q CB 0.010 28.752 28.738 0.006 0.000 1.027 108 Q HN 0.718 nan 8.270 nan 0.000 0.513 109 G N 1.116 109.935 108.800 0.030 0.000 2.160 109 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.251 109 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.251 109 G C 0.769 175.708 174.900 0.066 0.000 1.008 109 G CA 0.617 45.746 45.100 0.049 0.000 0.724 109 G HN 0.370 nan 8.290 nan 0.000 0.514 110 S N -0.787 114.942 115.700 0.047 0.000 2.496 110 S HA 0.392 4.862 4.470 -0.000 0.000 0.224 110 S C 0.786 175.418 174.600 0.053 0.000 0.996 110 S CA 1.510 59.738 58.200 0.046 0.000 0.927 110 S CB -0.129 63.079 63.200 0.013 0.000 0.774 110 S HN 1.155 nan 8.310 nan 0.000 0.524 111 M N -0.708 118.928 119.600 0.059 0.000 2.562 111 M HA 0.529 5.009 4.480 -0.000 0.000 0.281 111 M C -2.127 174.230 176.300 0.094 0.000 1.195 111 M CA -0.672 54.675 55.300 0.079 0.000 0.888 111 M CB 1.326 33.944 32.600 0.029 0.000 1.731 111 M HN -0.233 nan 8.290 nan 0.000 0.493 112 L N 1.521 122.832 121.223 0.146 0.000 2.341 112 L HA 0.741 5.080 4.340 -0.000 0.000 0.278 112 L C -0.505 176.453 176.870 0.147 0.000 1.005 112 L CA -0.744 54.191 54.840 0.158 0.000 0.818 112 L CB 2.183 44.373 42.059 0.218 0.000 1.259 112 L HN 0.944 nan 8.230 nan 0.000 0.418 113 S N 2.438 118.190 115.700 0.087 0.000 2.451 113 S HA 0.709 5.178 4.470 -0.000 0.000 0.301 113 S C -0.737 173.896 174.600 0.055 0.000 1.116 113 S CA -0.464 57.757 58.200 0.035 0.000 1.093 113 S CB 1.162 64.366 63.200 0.007 0.000 1.017 113 S HN 0.310 nan 8.310 nan 0.000 0.482 114 V N 5.309 125.237 119.914 0.023 0.000 2.462 114 V HA 0.648 4.768 4.120 -0.000 0.000 0.288 114 V C 0.972 177.060 176.094 -0.010 0.000 1.020 114 V CA 0.133 62.463 62.300 0.051 0.000 0.857 114 V CB 0.359 32.285 31.823 0.171 0.000 1.013 114 V HN 1.303 nan 8.190 nan 0.000 0.431 115 G N 5.014 113.809 108.800 -0.009 0.000 2.591 115 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.298 115 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.298 115 G C 0.308 175.182 174.900 -0.044 0.000 1.195 115 G CA 0.766 45.852 45.100 -0.024 0.000 0.989 115 G HN 0.622 nan 8.290 nan 0.000 0.551 116 D N 1.322 121.687 120.400 -0.058 0.000 2.328 116 D HA 0.233 4.873 4.640 -0.000 0.000 0.221 116 D C 0.956 177.193 176.300 -0.105 0.000 1.072 116 D CA 0.548 54.507 54.000 -0.067 0.000 0.850 116 D CB 0.359 41.125 40.800 -0.056 0.000 0.922 116 D HN 0.463 nan 8.370 nan 0.000 0.516 117 K N 0.510 120.814 120.400 -0.159 0.000 2.164 117 K HA 0.496 4.816 4.320 -0.000 0.000 0.258 117 K C -1.118 175.267 176.600 -0.358 0.000 0.951 117 K CA -0.586 55.520 56.287 -0.301 0.000 0.844 117 K CB 1.823 34.056 32.500 -0.446 0.000 1.099 117 K HN -0.291 nan 8.250 nan 0.000 0.435 118 V N 5.177 124.887 119.914 -0.341 0.000 2.487 118 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 118 V C -0.999 174.972 176.094 -0.205 0.000 1.028 118 V CA -0.691 61.496 62.300 -0.190 0.000 0.860 118 V CB 1.128 32.937 31.823 -0.022 0.000 0.991 118 V HN 0.632 nan 8.190 nan 0.000 0.427 119 F N 2.495 122.519 119.950 0.122 0.000 2.492 119 F HA 0.788 5.314 4.527 -0.000 0.000 0.327 119 F C 0.495 176.376 175.800 0.136 0.000 1.079 119 F CA -0.326 57.743 58.000 0.115 0.000 0.967 119 F CB 2.204 41.234 39.000 0.050 0.000 1.169 119 F HN 0.473 nan 8.300 nan 0.000 0.472 120 S N 0.800 116.715 115.700 0.359 0.000 2.552 120 S HA 0.571 5.041 4.470 -0.000 0.000 0.272 120 S C -1.280 173.413 174.600 0.156 0.000 1.150 120 S CA -0.508 57.833 58.200 0.235 0.000 0.849 120 S CB 1.871 65.206 63.200 0.225 0.000 1.113 120 S HN 0.765 nan 8.310 nan 0.000 0.458 121 T N 1.438 116.028 114.554 0.060 0.000 2.906 121 T HA 0.507 4.857 4.350 -0.000 0.000 0.295 121 T C 0.090 174.773 174.700 -0.029 0.000 1.061 121 T CA -0.589 61.484 62.100 -0.044 0.000 1.000 121 T CB 0.835 69.553 68.868 -0.250 0.000 1.103 121 T HN 0.718 nan 8.240 nan 0.000 0.486 122 N N 1.692 120.368 118.700 -0.040 0.000 2.268 122 N HA 0.252 4.992 4.740 -0.000 0.000 0.204 122 N C 1.418 176.918 175.510 -0.016 0.000 1.124 122 N CA 0.531 53.577 53.050 -0.006 0.000 0.838 122 N CB -0.024 38.464 38.487 0.002 0.000 0.994 122 N HN 1.055 nan 8.380 nan 0.000 0.489 123 G N -0.721 108.016 108.800 -0.106 0.000 2.220 123 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.269 123 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.269 123 G C -0.144 174.737 174.900 -0.032 0.000 0.977 123 G CA 0.407 45.475 45.100 -0.053 0.000 0.634 123 G HN 0.422 nan 8.290 nan 0.000 0.539 124 Q N 0.268 120.035 119.800 -0.055 0.000 2.340 124 Q HA 0.548 4.887 4.340 -0.000 0.000 0.249 124 Q C 0.025 175.992 176.000 -0.055 0.000 0.957 124 Q CA 0.243 56.019 55.803 -0.046 0.000 0.882 124 Q CB 1.599 30.308 28.738 -0.048 0.000 1.235 124 Q HN 0.279 nan 8.270 nan 0.000 0.439 125 S N 1.621 117.290 115.700 -0.052 0.000 2.667 125 S HA 0.590 5.060 4.470 -0.000 0.000 0.304 125 S C -0.563 173.989 174.600 -0.080 0.000 1.135 125 S CA -0.537 57.648 58.200 -0.025 0.000 1.125 125 S CB -0.192 63.015 63.200 0.011 0.000 0.996 125 S HN 0.412 nan 8.310 nan 0.000 0.474 126 V N 2.721 122.635 119.914 -0.000 0.000 3.156 126 V HA 0.747 4.867 4.120 -0.000 0.000 0.310 126 V C -0.233 176.030 176.094 0.282 0.000 1.234 126 V CA -1.496 60.801 62.300 -0.004 0.000 1.065 126 V CB 1.190 32.978 31.823 -0.059 0.000 1.088 126 V HN 0.799 nan 8.190 nan 0.000 0.451 127 N N -0.557 118.351 118.700 0.347 0.000 2.347 127 N HA 0.207 4.946 4.740 -0.000 0.000 0.253 127 N C 0.524 176.177 175.510 0.237 0.000 1.274 127 N CA 0.063 53.359 53.050 0.409 0.000 0.941 127 N CB 0.170 38.858 38.487 0.334 0.000 1.200 127 N HN 0.779 nan 8.380 nan 0.000 0.514 128 F N 0.028 119.908 119.950 -0.117 0.000 2.065 128 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 128 F C 1.510 177.240 175.800 -0.118 0.000 1.112 128 F CA 1.990 59.809 58.000 -0.301 0.000 1.212 128 F CB -0.266 38.371 39.000 -0.604 0.000 0.975 128 F HN 0.462 nan 8.300 nan 0.000 0.476 129 D N -0.477 119.976 120.400 0.088 0.000 2.123 129 D HA -0.162 4.477 4.640 -0.000 0.000 0.196 129 D C 2.311 178.565 176.300 -0.077 0.000 0.992 129 D CA 2.055 56.062 54.000 0.011 0.000 0.833 129 D CB -0.792 40.060 40.800 0.087 0.000 0.954 129 D HN 0.317 nan 8.370 nan 0.000 0.455 130 T N 0.849 115.385 114.554 -0.029 0.000 2.821 130 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 130 T C 2.228 176.878 174.700 -0.083 0.000 1.046 130 T CA 0.498 62.577 62.100 -0.035 0.000 1.139 130 T CB -0.126 68.742 68.868 0.001 0.000 0.871 130 T HN 0.169 nan 8.240 nan 0.000 0.454 131 I N 0.904 121.402 120.570 -0.119 0.000 2.179 131 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 131 I C 2.679 178.665 176.117 -0.219 0.000 1.088 131 I CA 1.272 62.483 61.300 -0.149 0.000 1.357 131 I CB -0.348 37.562 38.000 -0.149 0.000 1.051 131 I HN 0.173 nan 8.210 nan 0.000 0.409 132 K N 0.883 121.071 120.400 -0.353 0.000 2.063 132 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 132 K C 2.198 178.692 176.600 -0.178 0.000 1.048 132 K CA 1.644 57.735 56.287 -0.326 0.000 0.928 132 K CB -0.113 32.141 32.500 -0.410 0.000 0.713 132 K HN 0.232 nan 8.250 nan 0.000 0.442 133 E N 0.830 120.950 120.200 -0.133 0.000 2.047 133 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 133 E C 1.995 178.557 176.600 -0.063 0.000 0.987 133 E CA 1.391 57.745 56.400 -0.077 0.000 0.799 133 E CB -0.103 29.565 29.700 -0.052 0.000 0.752 133 E HN 0.390 nan 8.360 nan 0.000 0.449 134 M N -0.039 119.522 119.600 -0.066 0.000 2.080 134 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 134 M C 2.742 179.020 176.300 -0.036 0.000 1.068 134 M CA 1.595 56.871 55.300 -0.041 0.000 1.109 134 M CB -0.473 32.103 32.600 -0.040 0.000 1.342 134 M HN 0.222 nan 8.290 nan 0.000 0.405 135 c N 0.341 118.892 118.600 -0.081 0.000 2.453 135 c HA -0.121 4.449 4.570 -0.000 0.000 0.277 135 c C 3.165 177.196 174.090 -0.098 0.000 1.262 135 c CA 1.657 57.917 56.329 -0.114 0.000 1.718 135 c CB -1.402 40.988 42.510 -0.200 0.000 2.031 135 c HN 0.666 nan 8.230 nan 0.000 0.480 136 T N 0.016 114.516 114.554 -0.090 0.000 2.788 136 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 136 T C 1.925 176.615 174.700 -0.017 0.000 1.044 136 T CA 1.349 63.413 62.100 -0.061 0.000 1.139 136 T CB -0.507 68.327 68.868 -0.056 0.000 0.867 136 T HN 0.562 nan 8.240 nan 0.000 0.454 137 R N 1.581 122.075 120.500 -0.010 0.000 2.152 137 R HA 0.100 4.440 4.340 -0.000 0.000 0.232 137 R C 2.263 178.587 176.300 0.041 0.000 1.117 137 R CA 1.247 57.353 56.100 0.010 0.000 0.981 137 R CB -0.578 29.723 30.300 0.003 0.000 0.870 137 R HN 0.533 nan 8.270 nan 0.000 0.451 138 A N -0.569 122.297 122.820 0.076 0.000 2.251 138 A HA 0.236 4.555 4.320 -0.000 0.000 0.209 138 A C 1.166 178.898 177.584 0.248 0.000 1.187 138 A CA 0.686 52.821 52.037 0.164 0.000 0.823 138 A CB 0.113 19.273 19.000 0.267 0.000 0.846 138 A HN 0.498 nan 8.150 nan 0.000 0.486 139 G N -2.258 106.630 108.800 0.146 0.000 2.132 139 G HA2 0.040 3.999 3.960 -0.000 0.000 0.234 139 G HA3 0.040 3.999 3.960 -0.000 0.000 0.234 139 G C 0.635 175.615 174.900 0.133 0.000 0.989 139 G CA 0.371 45.554 45.100 0.139 0.000 0.676 139 G HN 1.417 nan 8.290 nan 0.000 0.522 140 G N -0.761 108.002 108.800 -0.062 0.000 3.257 140 G HA2 0.711 4.671 3.960 -0.000 0.000 0.205 140 G HA3 0.711 4.671 3.960 -0.000 0.000 0.205 140 G C -0.713 173.970 174.900 -0.363 0.000 1.234 140 G CA -0.303 44.500 45.100 -0.494 0.000 0.918 140 G HN 0.526 nan 8.290 nan 0.000 0.602 141 N N -1.636 116.799 118.700 -0.441 0.000 2.396 141 N HA 0.345 5.084 4.740 -0.000 0.000 0.275 141 N C -0.897 174.465 175.510 -0.246 0.000 1.218 141 N CA -0.713 52.180 53.050 -0.262 0.000 0.812 141 N CB 2.815 41.195 38.487 -0.179 0.000 1.592 141 N HN 0.584 nan 8.380 nan 0.000 0.480 142 I N 1.743 122.200 120.570 -0.189 0.000 2.752 142 I HA 0.114 4.284 4.170 -0.000 0.000 0.289 142 I C 0.340 176.406 176.117 -0.084 0.000 1.197 142 I CA -0.047 61.158 61.300 -0.158 0.000 1.432 142 I CB 0.236 38.104 38.000 -0.220 0.000 1.359 142 I HN 0.674 nan 8.210 nan 0.000 0.571 143 A N 6.990 129.791 122.820 -0.031 0.000 2.498 143 A HA 0.404 4.723 4.320 -0.000 0.000 0.239 143 A C -0.431 177.174 177.584 0.035 0.000 1.068 143 A CA -0.146 51.935 52.037 0.074 0.000 0.766 143 A CB 0.749 19.840 19.000 0.152 0.000 1.003 143 A HN 0.751 nan 8.150 nan 0.000 0.497 144 V N 4.838 124.809 119.914 0.095 0.000 2.655 144 V HA 0.551 4.671 4.120 -0.000 0.000 0.301 144 V C -2.679 173.490 176.094 0.125 0.000 1.082 144 V CA -1.783 60.550 62.300 0.054 0.000 0.899 144 V CB 2.589 34.475 31.823 0.105 0.000 1.014 144 V HN 0.864 nan 8.190 nan 0.000 0.429 145 P HA 0.420 nan 4.420 nan 0.000 0.281 145 P C -0.518 176.925 177.300 0.237 0.000 1.252 145 P CA -0.270 62.928 63.100 0.164 0.000 0.778 145 P CB 1.126 32.932 31.700 0.177 0.000 0.895 146 R N 0.668 121.210 120.500 0.069 0.000 2.476 146 R HA 0.197 4.536 4.340 -0.000 0.000 0.276 146 R C 0.527 176.704 176.300 -0.206 0.000 0.941 146 R CA 0.179 56.321 56.100 0.070 0.000 1.088 146 R CB 0.637 30.958 30.300 0.034 0.000 1.216 146 R HN 0.603 nan 8.270 nan 0.000 0.533 147 T N -4.132 110.126 114.554 -0.494 0.000 2.843 147 T HA 0.319 4.668 4.350 -0.000 0.000 0.302 147 T C -2.577 171.652 174.700 -0.785 0.000 1.232 147 T CA -1.915 59.828 62.100 -0.596 0.000 1.009 147 T CB 2.621 71.358 68.868 -0.217 0.000 1.254 147 T HN -0.358 nan 8.240 nan 0.000 0.504 148 P HA -0.076 nan 4.420 nan 0.000 0.215 148 P C 1.400 178.636 177.300 -0.107 0.000 1.153 148 P CA 1.106 64.077 63.100 -0.214 0.000 0.853 148 P CB 0.183 31.867 31.700 -0.028 0.000 0.788 149 E N 0.104 120.252 120.200 -0.086 0.000 2.077 149 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 149 E C 1.841 178.443 176.600 0.004 0.000 0.989 149 E CA 1.168 57.555 56.400 -0.021 0.000 0.800 149 E CB -0.239 29.458 29.700 -0.004 0.000 0.746 149 E HN 0.267 nan 8.360 nan 0.000 0.452 150 E N 0.063 120.261 120.200 -0.004 0.000 2.072 150 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 150 E C 1.986 178.548 176.600 -0.063 0.000 0.985 150 E CA 1.132 57.586 56.400 0.090 0.000 0.801 150 E CB -0.138 29.662 29.700 0.166 0.000 0.750 150 E HN 0.225 nan 8.360 nan 0.000 0.452 151 N N 0.498 119.167 118.700 -0.052 0.000 2.120 151 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 151 N C 1.600 177.113 175.510 0.006 0.000 1.024 151 N CA 1.207 54.284 53.050 0.046 0.000 0.852 151 N CB 0.193 38.826 38.487 0.244 0.000 1.003 151 N HN 0.031 nan 8.380 nan 0.000 0.424 152 E N 0.210 120.413 120.200 0.004 0.000 2.150 152 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 152 E C 1.914 178.499 176.600 -0.024 0.000 0.985 152 E CA 0.952 57.358 56.400 0.010 0.000 0.814 152 E CB -0.675 29.038 29.700 0.022 0.000 0.752 152 E HN 0.503 nan 8.360 nan 0.000 0.466 153 A N 1.264 124.048 122.820 -0.059 0.000 1.898 153 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 153 A C 2.355 179.823 177.584 -0.194 0.000 1.181 153 A CA 1.111 53.104 52.037 -0.074 0.000 0.620 153 A CB -0.638 18.365 19.000 0.005 0.000 0.819 153 A HN 0.189 nan 8.150 nan 0.000 0.442 154 I N -0.206 120.138 120.570 -0.377 0.000 2.252 154 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 154 I C 2.942 178.976 176.117 -0.139 0.000 1.102 154 I CA 0.934 62.013 61.300 -0.369 0.000 1.385 154 I CB -0.370 37.362 38.000 -0.447 0.000 1.064 154 I HN 0.344 nan 8.210 nan 0.000 0.414 155 A N 1.007 123.786 122.820 -0.069 0.000 1.940 155 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 155 A C 2.525 180.126 177.584 0.029 0.000 1.176 155 A CA 2.330 54.373 52.037 0.009 0.000 0.631 155 A CB -0.881 18.145 19.000 0.043 0.000 0.814 155 A HN 0.542 nan 8.150 nan 0.000 0.446 156 S N -0.046 115.664 115.700 0.016 0.000 2.399 156 S HA -0.110 4.359 4.470 -0.000 0.000 0.231 156 S C 1.852 176.494 174.600 0.071 0.000 1.022 156 S CA 1.430 59.656 58.200 0.042 0.000 0.983 156 S CB -0.705 62.517 63.200 0.037 0.000 0.803 156 S HN 0.498 nan 8.310 nan 0.000 0.480 157 I N 2.018 122.622 120.570 0.057 0.000 2.286 157 I HA -0.050 4.120 4.170 -0.000 0.000 0.245 157 I C 3.076 179.292 176.117 0.164 0.000 1.104 157 I CA 0.978 62.348 61.300 0.117 0.000 1.397 157 I CB -0.639 37.380 38.000 0.032 0.000 1.072 157 I HN 0.428 nan 8.210 nan 0.000 0.417 158 A N 1.091 123.966 122.820 0.092 0.000 1.902 158 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 158 A C 2.312 179.995 177.584 0.165 0.000 1.181 158 A CA 1.539 53.651 52.037 0.124 0.000 0.623 158 A CB -0.395 18.668 19.000 0.106 0.000 0.818 158 A HN 0.313 nan 8.150 nan 0.000 0.443 159 K N -0.273 120.206 120.400 0.132 0.000 2.057 159 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 159 K C 2.192 178.853 176.600 0.101 0.000 1.049 159 K CA 1.499 57.852 56.287 0.111 0.000 0.931 159 K CB -0.186 32.363 32.500 0.082 0.000 0.714 159 K HN 0.512 nan 8.250 nan 0.000 0.440 160 K N 0.469 120.942 120.400 0.121 0.000 2.074 160 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 160 K C 1.291 177.883 176.600 -0.013 0.000 1.048 160 K CA 1.624 57.951 56.287 0.066 0.000 0.926 160 K CB -0.065 32.513 32.500 0.129 0.000 0.713 160 K HN 0.135 nan 8.250 nan 0.000 0.444 161 Y N 0.630 120.942 120.300 0.020 0.000 2.466 161 Y HA 0.197 4.747 4.550 -0.000 0.000 0.272 161 Y C -0.146 175.758 175.900 0.008 0.000 1.169 161 Y CA 0.032 58.140 58.100 0.013 0.000 1.285 161 Y CB -0.308 38.160 38.460 0.014 0.000 1.078 161 Y HN 0.187 nan 8.280 nan 0.000 0.523 162 N N 1.783 120.559 118.700 0.127 0.000 2.714 162 N HA -0.302 4.437 4.740 -0.000 0.000 0.252 162 N C -0.546 174.996 175.510 0.053 0.000 1.014 162 N CA 0.605 53.699 53.050 0.074 0.000 0.735 162 N CB -1.039 37.462 38.487 0.024 0.000 0.924 162 N HN 0.545 nan 8.380 nan 0.000 0.540 163 N N -0.669 118.091 118.700 0.101 0.000 2.494 163 N HA 0.265 5.005 4.740 -0.000 0.000 0.270 163 N C -1.263 174.354 175.510 0.178 0.000 1.285 163 N CA -0.604 52.463 53.050 0.029 0.000 0.812 163 N CB 1.411 39.924 38.487 0.042 0.000 1.557 163 N HN 0.037 nan 8.380 nan 0.000 0.487 164 Y N 0.362 120.662 120.300 -0.001 0.000 2.301 164 Y HA 0.391 4.941 4.550 -0.000 0.000 0.328 164 Y C 0.115 175.953 175.900 -0.104 0.000 1.242 164 Y CA -0.929 57.154 58.100 -0.027 0.000 1.323 164 Y CB 1.406 39.850 38.460 -0.027 0.000 1.266 164 Y HN 0.073 nan 8.280 nan 0.000 0.527 165 V N 2.689 122.631 119.914 0.048 0.000 2.495 165 V HA 0.165 4.285 4.120 -0.000 0.000 0.298 165 V C -0.819 175.241 176.094 -0.057 0.000 1.031 165 V CA -1.169 61.109 62.300 -0.037 0.000 0.871 165 V CB 1.026 32.819 31.823 -0.050 0.000 0.988 165 V HN 0.485 nan 8.190 nan 0.000 0.432 166 Y N 4.517 124.827 120.300 0.016 0.000 2.359 166 Y HA 0.453 5.003 4.550 -0.000 0.000 0.330 166 Y C 0.395 176.276 175.900 -0.031 0.000 1.143 166 Y CA -0.313 57.812 58.100 0.042 0.000 1.318 166 Y CB 0.728 39.291 38.460 0.170 0.000 1.234 166 Y HN 0.440 nan 8.280 nan 0.000 0.522 167 L N 1.695 122.987 121.223 0.114 0.000 2.352 167 L HA 0.513 4.853 4.340 -0.000 0.000 0.269 167 L C 1.037 177.949 176.870 0.069 0.000 1.034 167 L CA -1.121 53.681 54.840 -0.063 0.000 0.806 167 L CB 1.179 43.001 42.059 -0.395 0.000 1.244 167 L HN 0.787 nan 8.230 nan 0.000 0.447 168 G N 2.864 111.683 108.800 0.031 0.000 3.003 168 G HA2 0.399 4.358 3.960 -0.000 0.000 0.266 168 G HA3 0.399 4.358 3.960 -0.000 0.000 0.266 168 G C -0.124 174.864 174.900 0.146 0.000 0.755 168 G CA -0.100 45.068 45.100 0.113 0.000 2.061 168 G HN 0.543 nan 8.290 nan 0.000 0.599 169 M N 0.104 119.773 119.600 0.116 0.000 2.562 169 M HA 0.722 5.201 4.480 -0.000 0.000 0.281 169 M C -1.409 174.853 176.300 -0.062 0.000 1.195 169 M CA -1.149 54.154 55.300 0.006 0.000 0.888 169 M CB 2.018 34.585 32.600 -0.055 0.000 1.731 169 M HN 0.066 nan 8.290 nan 0.000 0.493 170 I N -1.933 118.500 120.570 -0.228 0.000 2.894 170 I HA 0.649 4.819 4.170 -0.000 0.000 0.302 170 I C -0.859 175.029 176.117 -0.382 0.000 1.188 170 I CA -0.795 60.337 61.300 -0.280 0.000 1.014 170 I CB 2.243 40.017 38.000 -0.376 0.000 1.242 170 I HN 0.976 nan 8.210 nan 0.000 0.430 171 E N 2.539 122.486 120.200 -0.421 0.000 2.392 171 E HA 0.095 4.444 4.350 -0.000 0.000 0.264 171 E C -0.701 175.737 176.600 -0.271 0.000 1.024 171 E CA -0.179 55.714 56.400 -0.845 0.000 0.903 171 E CB 0.766 29.937 29.700 -0.882 0.000 0.963 171 E HN 0.579 nan 8.360 nan 0.000 0.432 172 D N 1.800 122.091 120.400 -0.181 0.000 2.372 172 D HA -0.112 4.527 4.640 -0.000 0.000 0.243 172 D C 1.278 177.523 176.300 -0.091 0.000 1.297 172 D CA -0.038 53.951 54.000 -0.019 0.000 0.958 172 D CB 0.474 41.242 40.800 -0.054 0.000 1.114 172 D HN 0.512 nan 8.370 nan 0.000 0.496 173 Q N -0.282 119.467 119.800 -0.084 0.000 2.124 173 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 173 Q C 0.250 176.203 176.000 -0.079 0.000 0.977 173 Q CA 1.114 56.872 55.803 -0.075 0.000 0.850 173 Q CB -1.132 27.565 28.738 -0.067 0.000 0.901 173 Q HN 0.505 nan 8.270 nan 0.000 0.429 174 T N 0.316 114.820 114.554 -0.083 0.000 2.762 174 T HA 0.530 4.880 4.350 -0.000 0.000 0.303 174 T C -2.634 172.006 174.700 -0.101 0.000 0.977 174 T CA -2.211 59.844 62.100 -0.075 0.000 0.961 174 T CB 1.161 69.996 68.868 -0.055 0.000 0.944 174 T HN -0.067 nan 8.240 nan 0.000 0.481 175 P HA 0.138 nan 4.420 nan 0.000 0.267 175 P C 1.332 178.570 177.300 -0.103 0.000 1.175 175 P CA 1.641 64.665 63.100 -0.127 0.000 0.763 175 P CB -0.006 31.646 31.700 -0.081 0.000 0.795 176 G N 1.067 109.807 108.800 -0.099 0.000 2.317 176 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.227 176 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.227 176 G C -0.193 174.785 174.900 0.130 0.000 1.042 176 G CA -0.104 45.011 45.100 0.024 0.000 0.623 176 G HN 0.572 nan 8.290 nan 0.000 0.509 177 D N 0.516 120.902 120.400 -0.024 0.000 2.175 177 D HA 0.672 5.312 4.640 -0.000 0.000 0.248 177 D C -0.487 175.765 176.300 -0.080 0.000 1.047 177 D CA 0.195 54.245 54.000 0.083 0.000 0.883 177 D CB 1.250 42.068 40.800 0.030 0.000 1.180 177 D HN 0.087 nan 8.370 nan 0.000 0.438 178 F N 0.991 121.025 119.950 0.139 0.000 2.577 178 F HA 0.299 4.825 4.527 -0.000 0.000 0.318 178 F C 0.565 176.402 175.800 0.061 0.000 1.065 178 F CA -0.825 57.241 58.000 0.110 0.000 0.929 178 F CB 1.773 40.869 39.000 0.161 0.000 1.237 178 F HN 0.265 nan 8.300 nan 0.000 0.468 179 H N -0.402 118.706 119.070 0.064 0.000 2.895 179 H HA 0.429 4.985 4.556 -0.000 0.000 0.373 179 H C -1.518 173.779 175.328 -0.051 0.000 1.174 179 H CA -1.049 54.965 56.048 -0.057 0.000 1.144 179 H CB 0.669 30.430 29.762 -0.001 0.000 1.793 179 H HN 0.582 nan 8.280 nan 0.000 0.551 180 Y N 0.505 120.904 120.300 0.165 0.000 2.385 180 Y HA -0.068 4.482 4.550 -0.000 0.000 0.346 180 Y C 1.675 177.639 175.900 0.107 0.000 1.270 180 Y CA -0.692 57.463 58.100 0.092 0.000 1.472 180 Y CB 0.576 39.097 38.460 0.102 0.000 1.354 180 Y HN 0.374 nan 8.280 nan 0.000 0.611 181 L N 1.287 122.662 121.223 0.253 0.000 2.450 181 L HA -0.175 4.165 4.340 -0.000 0.000 0.224 181 L C 1.584 178.570 176.870 0.194 0.000 1.149 181 L CA 1.381 56.337 54.840 0.192 0.000 0.816 181 L CB -0.943 41.206 42.059 0.150 0.000 0.932 181 L HN 0.702 nan 8.230 nan 0.000 0.449 182 D N -2.424 118.101 120.400 0.209 0.000 2.339 182 D HA 0.150 4.790 4.640 -0.000 0.000 0.217 182 D C 1.655 178.056 176.300 0.169 0.000 1.050 182 D CA 0.858 54.950 54.000 0.153 0.000 0.856 182 D CB 0.276 41.144 40.800 0.113 0.000 0.922 182 D HN 0.205 nan 8.370 nan 0.000 0.518 183 G N 0.221 109.176 108.800 0.259 0.000 2.376 183 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.208 183 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.208 183 G C 0.633 175.640 174.900 0.178 0.000 1.032 183 G CA 0.148 45.355 45.100 0.178 0.000 0.641 183 G HN 0.812 nan 8.290 nan 0.000 0.503 184 A N 0.841 123.798 122.820 0.229 0.000 2.555 184 A HA 0.541 4.861 4.320 -0.000 0.000 0.233 184 A C 0.941 178.676 177.584 0.252 0.000 1.060 184 A CA 1.387 53.572 52.037 0.248 0.000 0.759 184 A CB 0.130 19.322 19.000 0.320 0.000 0.995 184 A HN 1.270 nan 8.150 nan 0.000 0.506 185 S N 0.329 116.128 115.700 0.165 0.000 2.565 185 S HA 0.325 4.794 4.470 -0.000 0.000 0.276 185 S C 0.342 174.913 174.600 -0.049 0.000 1.326 185 S CA -0.687 57.564 58.200 0.084 0.000 1.045 185 S CB 0.912 64.167 63.200 0.092 0.000 0.918 185 S HN 0.584 nan 8.310 nan 0.000 0.505 186 V N 3.565 123.324 119.914 -0.258 0.000 2.763 186 V HA 0.071 4.191 4.120 -0.000 0.000 0.306 186 V C 1.308 177.422 176.094 0.033 0.000 1.059 186 V CA 0.680 62.725 62.300 -0.425 0.000 1.138 186 V CB 0.967 32.661 31.823 -0.214 0.000 0.940 186 V HN 1.133 nan 8.190 nan 0.000 0.489 187 S N 3.749 119.584 115.700 0.225 0.000 2.877 187 S HA 0.106 4.576 4.470 -0.000 0.000 0.230 187 S C 0.505 175.222 174.600 0.196 0.000 0.999 187 S CA -0.060 58.272 58.200 0.220 0.000 0.866 187 S CB -0.269 63.087 63.200 0.259 0.000 0.819 187 S HN 0.596 nan 8.310 nan 0.000 0.607 188 Y N 4.332 124.736 120.300 0.173 0.000 2.442 188 Y HA 0.482 5.032 4.550 -0.000 0.000 0.330 188 Y C -0.039 175.856 175.900 -0.009 0.000 1.129 188 Y CA 0.409 58.558 58.100 0.082 0.000 1.365 188 Y CB 0.600 39.138 38.460 0.131 0.000 1.233 188 Y HN 0.524 nan 8.280 nan 0.000 0.529 189 T N 2.378 116.250 114.554 -1.136 0.000 2.903 189 T HA 0.354 4.704 4.350 -0.000 0.000 0.299 189 T C -0.918 172.568 174.700 -2.024 0.000 1.093 189 T CA -1.088 60.032 62.100 -1.634 0.000 1.002 189 T CB 1.638 69.958 68.868 -0.913 0.000 1.127 189 T HN 0.608 nan 8.240 nan 0.000 0.488 190 N N 0.474 117.556 118.700 -2.696 0.000 2.646 190 N HA 0.263 5.003 4.740 -0.000 0.000 0.296 190 N C -1.456 173.290 175.510 -1.272 0.000 1.886 190 N CA -0.706 51.364 53.050 -1.634 0.000 0.855 190 N CB 0.220 38.000 38.487 -1.178 0.000 1.336 190 N HN 0.729 nan 8.380 nan 0.000 0.496 191 W N 0.918 121.733 121.300 -0.808 0.000 2.257 191 W HA 0.085 4.745 4.660 -0.000 0.000 0.337 191 W C 0.784 177.188 176.519 -0.191 0.000 1.321 191 W CA -0.371 56.752 57.345 -0.371 0.000 1.267 191 W CB 0.219 29.518 29.460 -0.267 0.000 1.187 191 W HN 0.176 nan 8.180 nan 0.000 0.565 192 Y N 5.163 125.545 120.300 0.136 0.000 2.578 192 Y HA 0.129 4.679 4.550 -0.000 0.000 0.339 192 Y C -1.763 174.196 175.900 0.098 0.000 1.231 192 Y CA -2.438 55.736 58.100 0.123 0.000 1.461 192 Y CB -0.089 38.515 38.460 0.240 0.000 1.323 192 Y HN 0.189 nan 8.280 nan 0.000 0.590 193 P HA 0.099 nan 4.420 nan 0.000 0.261 193 P C 0.328 177.544 177.300 -0.141 0.000 1.183 193 P CA 2.238 65.126 63.100 -0.353 0.000 0.761 193 P CB 0.315 31.739 31.700 -0.460 0.000 0.785 194 G N 1.779 110.538 108.800 -0.069 0.000 2.232 194 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.226 194 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.226 194 G C 0.118 174.992 174.900 -0.045 0.000 0.996 194 G CA -0.388 44.696 45.100 -0.027 0.000 0.626 194 G HN 0.497 nan 8.290 nan 0.000 0.509 195 E N 1.420 121.602 120.200 -0.030 0.000 2.283 195 E HA 0.493 4.843 4.350 -0.000 0.000 0.267 195 E C -2.530 173.702 176.600 -0.612 0.000 1.045 195 E CA -1.930 54.364 56.400 -0.178 0.000 0.884 195 E CB 0.827 30.575 29.700 0.080 0.000 1.106 195 E HN 0.174 nan 8.360 nan 0.000 0.408 196 P HA 0.241 nan 4.420 nan 0.000 0.276 196 P C -0.530 176.576 177.300 -0.323 0.000 1.235 196 P CA -0.053 62.544 63.100 -0.839 0.000 0.772 196 P CB 0.455 31.586 31.700 -0.948 0.000 0.871 197 R N 2.614 123.020 120.500 -0.155 0.000 2.487 197 R HA 0.460 4.800 4.340 -0.000 0.000 0.288 197 R C -0.110 176.182 176.300 -0.012 0.000 1.394 197 R CA -0.432 55.631 56.100 -0.061 0.000 1.155 197 R CB 0.229 30.519 30.300 -0.017 0.000 1.156 197 R HN 0.639 nan 8.270 nan 0.000 0.553 198 G N 2.838 111.633 108.800 -0.008 0.000 2.439 198 G HA2 0.029 3.989 3.960 -0.000 0.000 0.298 198 G HA3 0.029 3.989 3.960 -0.000 0.000 0.298 198 G C 0.195 175.102 174.900 0.011 0.000 1.044 198 G CA -0.342 44.768 45.100 0.017 0.000 1.168 198 G HN 0.686 nan 8.290 nan 0.000 0.433 199 Q N 2.420 122.233 119.800 0.023 0.000 1.813 199 Q HA 0.009 4.349 4.340 -0.000 0.000 0.261 199 Q C 1.978 177.985 176.000 0.012 0.000 0.975 199 Q CA 1.087 56.902 55.803 0.019 0.000 0.881 199 Q CB -0.011 28.744 28.738 0.029 0.000 0.924 199 Q HN 0.522 nan 8.270 nan 0.000 0.425 200 G N 0.674 109.484 108.800 0.016 0.000 3.717 200 G HA2 0.199 4.159 3.960 -0.000 0.000 0.258 200 G HA3 0.199 4.159 3.960 -0.000 0.000 0.258 200 G C -0.824 174.077 174.900 0.002 0.000 1.088 200 G CA -0.423 44.681 45.100 0.007 0.000 1.737 200 G HN 0.253 nan 8.290 nan 0.000 0.648 201 K N 0.868 121.267 120.400 -0.003 0.000 3.653 201 K HA -0.126 4.194 4.320 -0.000 0.000 0.275 201 K C -0.339 176.259 176.600 -0.004 0.000 0.962 201 K CA 0.247 56.524 56.287 -0.016 0.000 0.773 201 K CB -0.454 32.028 32.500 -0.031 0.000 1.463 201 K HN 0.441 nan 8.250 nan 0.000 0.450 202 E N 2.177 122.397 120.200 0.032 0.000 2.463 202 E HA -0.078 4.271 4.350 -0.000 0.000 0.248 202 E C 0.806 177.457 176.600 0.086 0.000 1.106 202 E CA 0.544 56.989 56.400 0.076 0.000 0.946 202 E CB 0.532 30.305 29.700 0.122 0.000 0.971 202 E HN 0.333 nan 8.360 nan 0.000 0.478 203 K N 0.924 121.336 120.400 0.019 0.000 2.166 203 K HA 0.057 4.377 4.320 -0.000 0.000 0.201 203 K C 0.809 177.401 176.600 -0.014 0.000 1.052 203 K CA 0.406 56.663 56.287 -0.051 0.000 0.969 203 K CB 0.353 32.776 32.500 -0.128 0.000 0.761 203 K HN 0.379 nan 8.250 nan 0.000 0.459 204 c N 0.660 119.238 118.600 -0.035 0.000 2.347 204 c HA 0.482 5.052 4.570 -0.000 0.000 0.366 204 c C 0.085 174.269 174.090 0.156 0.000 1.241 204 c CA -0.843 55.432 56.329 -0.091 0.000 2.360 204 c CB 1.260 43.569 42.510 -0.336 0.000 2.290 204 c HN 0.033 nan 8.230 nan 0.000 0.587 205 V N 1.941 121.931 119.914 0.127 0.000 2.483 205 V HA 0.405 4.525 4.120 -0.000 0.000 0.297 205 V C -0.315 175.818 176.094 0.066 0.000 1.027 205 V CA -0.379 61.961 62.300 0.067 0.000 0.855 205 V CB 1.477 33.194 31.823 -0.176 0.000 0.995 205 V HN 0.988 nan 8.190 nan 0.000 0.424 206 E N 4.900 125.092 120.200 -0.015 0.000 2.207 206 E HA 0.717 5.067 4.350 -0.000 0.000 0.270 206 E C -0.698 175.712 176.600 -0.317 0.000 0.927 206 E CA -0.952 55.368 56.400 -0.134 0.000 0.799 206 E CB 2.624 32.234 29.700 -0.150 0.000 1.172 206 E HN 0.607 nan 8.360 nan 0.000 0.404 207 M N 3.685 123.114 119.600 -0.285 0.000 2.129 207 M HA 0.296 4.776 4.480 -0.000 0.000 0.348 207 M C -1.477 174.670 176.300 -0.255 0.000 1.116 207 M CA -0.555 54.591 55.300 -0.256 0.000 1.022 207 M CB 0.746 33.241 32.600 -0.175 0.000 1.599 207 M HN 0.672 nan 8.290 nan 0.000 0.449 208 Y N 1.515 121.602 120.300 -0.356 0.000 2.296 208 Y HA 0.010 4.560 4.550 -0.000 0.000 0.343 208 Y C 1.937 177.727 175.900 -0.182 0.000 1.292 208 Y CA -0.165 57.557 58.100 -0.630 0.000 1.490 208 Y CB 0.831 39.019 38.460 -0.452 0.000 1.359 208 Y HN 0.755 nan 8.280 nan 0.000 0.599 209 T N -3.299 111.354 114.554 0.165 0.000 3.007 209 T HA -0.172 4.177 4.350 -0.000 0.000 0.270 209 T C 0.753 175.530 174.700 0.127 0.000 1.107 209 T CA 1.195 63.405 62.100 0.184 0.000 1.118 209 T CB -0.366 68.630 68.868 0.213 0.000 0.889 209 T HN 0.712 nan 8.240 nan 0.000 0.506 210 D N 0.598 121.076 120.400 0.129 0.000 2.340 210 D HA 0.251 4.891 4.640 -0.000 0.000 0.220 210 D C 1.658 178.035 176.300 0.129 0.000 1.039 210 D CA 0.460 54.532 54.000 0.120 0.000 0.866 210 D CB -0.634 40.242 40.800 0.126 0.000 0.913 210 D HN 0.535 nan 8.370 nan 0.000 0.523 211 G N 0.121 109.004 108.800 0.138 0.000 2.217 211 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 211 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 211 G C 0.566 175.591 174.900 0.208 0.000 0.990 211 G CA 0.486 45.675 45.100 0.148 0.000 0.627 211 G HN 0.798 nan 8.290 nan 0.000 0.522 212 T N -1.338 113.336 114.554 0.200 0.000 2.882 212 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 212 T C 0.146 174.959 174.700 0.188 0.000 1.014 212 T CA -0.157 62.040 62.100 0.162 0.000 1.049 212 T CB 1.394 70.437 68.868 0.292 0.000 1.001 212 T HN 0.453 nan 8.240 nan 0.000 0.525 213 W N 1.236 122.402 121.300 -0.224 0.000 2.516 213 W HA 0.623 5.282 4.660 -0.000 0.000 0.343 213 W C 0.084 176.483 176.519 -0.201 0.000 1.094 213 W CA -1.246 55.876 57.345 -0.373 0.000 1.250 213 W CB 0.288 29.357 29.460 -0.650 0.000 1.308 213 W HN 0.808 nan 8.180 nan 0.000 0.588 214 N N 1.842 120.489 118.700 -0.088 0.000 2.371 214 N HA 0.142 4.882 4.740 -0.000 0.000 0.291 214 N C -1.441 174.161 175.510 0.152 0.000 1.053 214 N CA -0.441 52.591 53.050 -0.029 0.000 0.870 214 N CB 1.180 39.400 38.487 -0.445 0.000 1.503 214 N HN 0.347 nan 8.380 nan 0.000 0.485 215 D N 2.490 123.044 120.400 0.255 0.000 2.308 215 D HA 0.367 5.007 4.640 -0.000 0.000 0.251 215 D C -0.145 176.260 176.300 0.174 0.000 1.127 215 D CA 0.020 54.166 54.000 0.244 0.000 0.876 215 D CB 1.446 42.387 40.800 0.235 0.000 1.176 215 D HN 0.467 nan 8.370 nan 0.000 0.446 216 R N 0.908 121.520 120.500 0.188 0.000 3.041 216 R HA 0.643 4.983 4.340 -0.000 0.000 0.254 216 R C 0.129 176.516 176.300 0.146 0.000 1.244 216 R CA -1.043 55.154 56.100 0.162 0.000 1.023 216 R CB 1.484 31.898 30.300 0.190 0.000 1.332 216 R HN 0.563 nan 8.270 nan 0.000 0.463 217 G N -0.492 108.387 108.800 0.131 0.000 2.547 217 G HA2 0.295 4.255 3.960 -0.000 0.000 0.291 217 G HA3 0.295 4.255 3.960 -0.000 0.000 0.291 217 G C 0.222 175.186 174.900 0.106 0.000 1.211 217 G CA -0.498 44.648 45.100 0.077 0.000 0.950 217 G HN 0.627 nan 8.290 nan 0.000 0.504 218 c N -0.052 118.539 118.600 -0.015 0.000 2.855 218 c HA 0.269 4.838 4.570 -0.000 0.000 0.279 218 c C 2.025 176.141 174.090 0.044 0.000 1.270 218 c CA -0.320 55.932 56.329 -0.129 0.000 1.702 218 c CB -1.498 40.827 42.510 -0.307 0.000 1.949 218 c HN 0.529 nan 8.230 nan 0.000 0.618 219 L N 0.280 121.574 121.223 0.118 0.000 2.592 219 L HA 0.072 4.412 4.340 -0.000 0.000 0.227 219 L C 1.011 177.949 176.870 0.114 0.000 1.127 219 L CA 0.472 55.380 54.840 0.114 0.000 0.884 219 L CB -0.405 41.679 42.059 0.041 0.000 1.065 219 L HN 0.377 nan 8.230 nan 0.000 0.457 220 Q N -0.031 119.911 119.800 0.238 0.000 2.471 220 Q HA 0.163 4.503 4.340 -0.000 0.000 0.223 220 Q C -0.678 175.484 176.000 0.270 0.000 1.045 220 Q CA 0.140 56.005 55.803 0.105 0.000 0.956 220 Q CB 0.479 29.278 28.738 0.101 0.000 1.249 220 Q HN 0.204 nan 8.270 nan 0.000 0.549 221 Y N 1.080 121.438 120.300 0.097 0.000 2.385 221 Y HA 0.322 4.872 4.550 -0.000 0.000 0.341 221 Y C 0.653 176.548 175.900 -0.008 0.000 0.965 221 Y CA -0.819 57.325 58.100 0.074 0.000 1.180 221 Y CB 0.953 39.437 38.460 0.039 0.000 1.139 221 Y HN 0.108 nan 8.280 nan 0.000 0.502 222 R N 2.374 122.970 120.500 0.160 0.000 2.854 222 R HA 0.340 4.680 4.340 -0.000 0.000 0.271 222 R C -1.150 175.165 176.300 0.025 0.000 0.994 222 R CA -1.560 54.526 56.100 -0.022 0.000 0.945 222 R CB 2.263 32.346 30.300 -0.363 0.000 1.194 222 R HN 0.590 nan 8.270 nan 0.000 0.476 223 L N 1.693 122.905 121.223 -0.019 0.000 2.513 223 L HA 0.174 4.513 4.340 -0.000 0.000 0.272 223 L C -0.207 176.630 176.870 -0.056 0.000 1.187 223 L CA 0.351 55.152 54.840 -0.065 0.000 0.895 223 L CB 0.422 42.413 42.059 -0.113 0.000 1.147 223 L HN 0.749 nan 8.230 nan 0.000 0.483 224 A N 5.959 128.736 122.820 -0.072 0.000 2.302 224 A HA 0.595 4.914 4.320 -0.000 0.000 0.295 224 A C -0.646 176.890 177.584 -0.080 0.000 1.235 224 A CA -0.450 51.554 52.037 -0.054 0.000 0.876 224 A CB 0.128 19.098 19.000 -0.049 0.000 1.133 224 A HN 0.565 nan 8.150 nan 0.000 0.533 225 V N 2.929 122.808 119.914 -0.058 0.000 2.487 225 V HA 0.351 4.471 4.120 -0.000 0.000 0.298 225 V C -0.148 175.940 176.094 -0.009 0.000 1.028 225 V CA -0.596 61.684 62.300 -0.033 0.000 0.860 225 V CB 1.173 32.963 31.823 -0.054 0.000 0.991 225 V HN 1.028 nan 8.190 nan 0.000 0.427 226 c N 3.770 122.383 118.600 0.021 0.000 2.470 226 c HA 0.800 5.370 4.570 -0.000 0.000 0.341 226 c C 0.079 174.121 174.090 -0.080 0.000 1.190 226 c CA -0.819 55.440 56.329 -0.117 0.000 1.904 226 c CB 1.293 43.640 42.510 -0.272 0.000 2.354 226 c HN 1.011 nan 8.230 nan 0.000 0.509 227 E N 0.505 120.509 120.200 -0.326 0.000 2.256 227 E HA 0.812 5.162 4.350 -0.000 0.000 0.267 227 E C -1.678 174.539 176.600 -0.639 0.000 0.892 227 E CA -0.359 55.854 56.400 -0.312 0.000 0.775 227 E CB 1.455 31.033 29.700 -0.203 0.000 1.207 227 E HN 0.517 nan 8.360 nan 0.000 0.420 228 F N 0.000 119.842 119.950 -0.180 0.000 2.286 228 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 228 F CA 0.000 57.922 58.000 -0.131 0.000 1.383 228 F CB 0.000 38.941 39.000 -0.098 0.000 1.145 228 F HN 0.000 nan 8.300 nan 0.000 0.574