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 3paq_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 0.000 176.304 176.300 0.007 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 0.522 120.724 120.200 0.004 0.000 2.079 85 E HA -0.062 4.287 4.350 -0.000 0.000 0.191 85 E C 1.542 178.145 176.600 0.006 0.000 0.961 85 E CA 0.908 57.310 56.400 0.002 0.000 0.823 85 E CB -0.037 29.661 29.700 -0.003 0.000 0.789 85 E HN 0.565 nan 8.360 nan 0.000 0.459 86 E N 0.246 120.450 120.200 0.006 0.000 2.267 86 E HA -0.179 4.170 4.350 -0.000 0.000 0.197 86 E C 2.164 178.776 176.600 0.019 0.000 0.998 86 E CA 0.642 57.049 56.400 0.010 0.000 0.830 86 E CB 0.019 29.724 29.700 0.008 0.000 0.751 86 E HN 0.113 nan 8.360 nan 0.000 0.491 87 L N 0.706 121.940 121.223 0.018 0.000 2.095 87 L HA -0.119 4.221 4.340 -0.000 0.000 0.204 87 L C 2.279 179.170 176.870 0.035 0.000 1.080 87 L CA 1.673 56.527 54.840 0.024 0.000 0.759 87 L CB -0.451 41.619 42.059 0.018 0.000 0.914 87 L HN 0.031 nan 8.230 nan 0.000 0.439 88 Q N -0.845 118.974 119.800 0.033 0.000 2.234 88 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 88 Q C 1.916 177.960 176.000 0.074 0.000 0.980 88 Q CA 2.315 58.146 55.803 0.046 0.000 0.869 88 Q CB -0.336 28.419 28.738 0.029 0.000 0.912 88 Q HN 0.586 nan 8.270 nan 0.000 0.436 89 T N 0.154 114.741 114.554 0.056 0.000 2.809 89 T HA -0.060 4.290 4.350 -0.000 0.000 0.260 89 T C 1.365 176.139 174.700 0.123 0.000 1.039 89 T CA 1.001 63.143 62.100 0.071 0.000 1.141 89 T CB -0.135 68.750 68.868 0.027 0.000 0.869 89 T HN 0.295 nan 8.240 nan 0.000 0.437 90 E N 1.210 121.458 120.200 0.081 0.000 2.038 90 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 90 E C 2.301 178.951 176.600 0.082 0.000 1.000 90 E CA 1.023 57.467 56.400 0.073 0.000 0.803 90 E CB -0.413 29.313 29.700 0.043 0.000 0.750 90 E HN 0.443 nan 8.360 nan 0.000 0.448 91 L N 0.133 121.401 121.223 0.075 0.000 2.187 91 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 91 L C 2.554 179.467 176.870 0.071 0.000 1.100 91 L CA 1.121 55.995 54.840 0.058 0.000 0.765 91 L CB -0.539 41.550 42.059 0.050 0.000 0.904 91 L HN 0.196 nan 8.230 nan 0.000 0.437 92 Y N 0.931 121.242 120.300 0.019 0.000 2.133 92 Y HA -0.274 4.276 4.550 -0.000 0.000 0.287 92 Y C 2.638 178.573 175.900 0.058 0.000 1.134 92 Y CA 1.974 60.089 58.100 0.025 0.000 1.133 92 Y CB -0.114 38.352 38.460 0.010 0.000 0.987 92 Y HN 0.156 nan 8.280 nan 0.000 0.502 93 E N 0.230 120.528 120.200 0.163 0.000 2.077 93 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 93 E C 2.164 178.751 176.600 -0.022 0.000 0.989 93 E CA 1.627 58.083 56.400 0.094 0.000 0.800 93 E CB -0.298 29.499 29.700 0.162 0.000 0.746 93 E HN 0.643 nan 8.360 nan 0.000 0.452 94 I N 0.859 121.420 120.570 -0.015 0.000 2.163 94 I HA -0.304 3.865 4.170 -0.000 0.000 0.243 94 I C 2.493 178.570 176.117 -0.067 0.000 1.085 94 I CA 1.330 62.610 61.300 -0.035 0.000 1.347 94 I CB -0.213 37.778 38.000 -0.015 0.000 1.044 94 I HN 0.060 nan 8.210 nan 0.000 0.408 95 K N -0.501 119.846 120.400 -0.089 0.000 2.097 95 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 95 K C 2.149 178.685 176.600 -0.106 0.000 1.049 95 K CA 1.310 57.537 56.287 -0.100 0.000 0.933 95 K CB -0.373 32.062 32.500 -0.108 0.000 0.717 95 K HN 0.503 nan 8.250 nan 0.000 0.442 96 H N 1.063 119.936 119.070 -0.328 0.000 2.353 96 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 96 H C 1.892 177.125 175.328 -0.159 0.000 1.090 96 H CA 1.377 57.243 56.048 -0.304 0.000 1.327 96 H CB 0.356 29.862 29.762 -0.426 0.000 1.383 96 H HN 0.252 nan 8.280 nan 0.000 0.508 97 Q N 0.232 119.906 119.800 -0.209 0.000 2.124 97 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 97 Q C 2.520 178.429 176.000 -0.151 0.000 0.977 97 Q CA 1.408 57.073 55.803 -0.230 0.000 0.850 97 Q CB 0.180 28.831 28.738 -0.146 0.000 0.901 97 Q HN 0.577 nan 8.270 nan 0.000 0.429 98 I N 0.296 120.804 120.570 -0.105 0.000 2.252 98 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 98 I C 2.238 178.312 176.117 -0.072 0.000 1.102 98 I CA 0.545 61.797 61.300 -0.080 0.000 1.385 98 I CB -0.199 37.763 38.000 -0.063 0.000 1.064 98 I HN 0.227 nan 8.210 nan 0.000 0.414 99 L N 0.792 121.978 121.223 -0.060 0.000 2.042 99 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 99 L C 2.479 179.323 176.870 -0.044 0.000 1.076 99 L CA 1.885 56.705 54.840 -0.033 0.000 0.749 99 L CB -0.665 41.400 42.059 0.011 0.000 0.893 99 L HN 0.241 nan 8.230 nan 0.000 0.432 100 Q N -0.930 118.815 119.800 -0.092 0.000 2.050 100 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 100 Q C 2.110 178.063 176.000 -0.079 0.000 0.980 100 Q CA 2.501 58.241 55.803 -0.105 0.000 0.840 100 Q CB -0.491 28.124 28.738 -0.206 0.000 0.898 100 Q HN 0.775 nan 8.270 nan 0.000 0.424 101 T N -0.938 113.565 114.554 -0.086 0.000 2.746 101 T HA -0.115 4.234 4.350 -0.000 0.000 0.267 101 T C 1.900 176.565 174.700 -0.058 0.000 1.039 101 T CA 1.156 63.213 62.100 -0.071 0.000 1.142 101 T CB -0.201 68.622 68.868 -0.075 0.000 0.866 101 T HN 0.119 nan 8.240 nan 0.000 0.444 102 M N 0.992 120.559 119.600 -0.056 0.000 2.175 102 M HA 0.106 4.586 4.480 -0.000 0.000 0.264 102 M C 2.834 179.117 176.300 -0.030 0.000 1.063 102 M CA 1.621 56.894 55.300 -0.045 0.000 1.119 102 M CB -0.841 31.733 32.600 -0.043 0.000 1.377 102 M HN 0.539 nan 8.290 nan 0.000 0.415 103 G N 0.034 108.818 108.800 -0.026 0.000 2.418 103 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 103 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 103 G C 1.506 176.398 174.900 -0.013 0.000 1.158 103 G CA 0.678 45.770 45.100 -0.013 0.000 0.771 103 G HN 0.292 nan 8.290 nan 0.000 0.545 104 V N 0.946 120.846 119.914 -0.022 0.000 2.295 104 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 104 V C 2.940 179.025 176.094 -0.015 0.000 1.049 104 V CA 1.566 63.854 62.300 -0.020 0.000 1.024 104 V CB -0.462 31.343 31.823 -0.029 0.000 0.648 104 V HN 0.343 nan 8.190 nan 0.000 0.447 105 L N 0.680 121.889 121.223 -0.023 0.000 2.042 105 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 105 L C 2.713 179.582 176.870 -0.001 0.000 1.076 105 L CA 1.979 56.808 54.840 -0.019 0.000 0.749 105 L CB -0.677 41.360 42.059 -0.037 0.000 0.893 105 L HN 0.577 nan 8.230 nan 0.000 0.432 106 S N -0.130 115.571 115.700 0.001 0.000 2.371 106 S HA -0.166 4.303 4.470 -0.000 0.000 0.224 106 S C 1.944 176.555 174.600 0.019 0.000 1.029 106 S CA 0.750 58.960 58.200 0.016 0.000 0.978 106 S CB -0.691 62.519 63.200 0.016 0.000 0.833 106 S HN 0.273 nan 8.310 nan 0.000 0.466 107 L N 1.809 123.038 121.223 0.011 0.000 2.079 107 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 107 L C 2.229 179.107 176.870 0.013 0.000 1.081 107 L CA 1.862 56.709 54.840 0.011 0.000 0.752 107 L CB -0.796 41.266 42.059 0.006 0.000 0.896 107 L HN 0.388 nan 8.230 nan 0.000 0.433 108 Q N -0.516 119.291 119.800 0.011 0.000 2.365 108 Q HA 0.210 4.550 4.340 -0.000 0.000 0.203 108 Q C 1.167 177.182 176.000 0.025 0.000 0.929 108 Q CA 0.488 56.299 55.803 0.014 0.000 0.948 108 Q CB 0.106 28.849 28.738 0.008 0.000 1.043 108 Q HN 0.681 nan 8.270 nan 0.000 0.505 109 G N 0.992 109.812 108.800 0.033 0.000 2.179 109 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 109 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 109 G C 0.761 175.703 174.900 0.071 0.000 1.010 109 G CA 0.605 45.737 45.100 0.054 0.000 0.736 109 G HN 0.379 nan 8.290 nan 0.000 0.513 110 S N -0.676 115.055 115.700 0.051 0.000 2.489 110 S HA 0.369 4.839 4.470 -0.000 0.000 0.228 110 S C 0.903 175.537 174.600 0.057 0.000 0.995 110 S CA 1.488 59.718 58.200 0.050 0.000 0.934 110 S CB -0.175 63.035 63.200 0.017 0.000 0.771 110 S HN 1.130 nan 8.310 nan 0.000 0.522 111 M N -0.868 118.769 119.600 0.062 0.000 2.643 111 M HA 0.547 5.027 4.480 -0.000 0.000 0.276 111 M C -2.206 174.154 176.300 0.100 0.000 1.200 111 M CA -0.764 54.586 55.300 0.083 0.000 0.863 111 M CB 1.414 34.036 32.600 0.036 0.000 1.711 111 M HN -0.218 nan 8.290 nan 0.000 0.492 112 L N 1.537 122.851 121.223 0.152 0.000 2.356 112 L HA 0.641 4.981 4.340 -0.000 0.000 0.277 112 L C -0.608 176.357 176.870 0.159 0.000 0.996 112 L CA -0.658 54.284 54.840 0.170 0.000 0.822 112 L CB 2.224 44.425 42.059 0.236 0.000 1.256 112 L HN 0.930 nan 8.230 nan 0.000 0.413 113 S N 2.617 118.374 115.700 0.095 0.000 2.442 113 S HA 0.667 5.137 4.470 -0.000 0.000 0.297 113 S C -0.695 173.944 174.600 0.064 0.000 1.131 113 S CA -0.450 57.774 58.200 0.041 0.000 1.092 113 S CB 0.987 64.195 63.200 0.014 0.000 0.998 113 S HN 0.306 nan 8.310 nan 0.000 0.478 114 V N 5.575 125.512 119.914 0.038 0.000 2.445 114 V HA 0.645 4.765 4.120 -0.000 0.000 0.283 114 V C 0.972 177.068 176.094 0.004 0.000 1.014 114 V CA 0.190 62.532 62.300 0.070 0.000 0.852 114 V CB 0.352 32.301 31.823 0.210 0.000 1.021 114 V HN 1.265 nan 8.190 nan 0.000 0.435 115 G N 5.155 113.955 108.800 0.001 0.000 2.561 115 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.289 115 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.289 115 G C 0.328 175.206 174.900 -0.036 0.000 1.169 115 G CA 0.820 45.910 45.100 -0.016 0.000 0.980 115 G HN 0.626 nan 8.290 nan 0.000 0.550 116 D N 1.170 121.539 120.400 -0.052 0.000 2.340 116 D HA 0.265 4.905 4.640 -0.000 0.000 0.217 116 D C 0.902 177.142 176.300 -0.101 0.000 1.081 116 D CA 0.488 54.451 54.000 -0.062 0.000 0.842 116 D CB 0.368 41.138 40.800 -0.050 0.000 0.934 116 D HN 0.469 nan 8.370 nan 0.000 0.511 117 K N 0.568 120.874 120.400 -0.157 0.000 2.159 117 K HA 0.492 4.812 4.320 -0.000 0.000 0.266 117 K C -1.140 175.228 176.600 -0.386 0.000 0.975 117 K CA -0.569 55.535 56.287 -0.304 0.000 0.865 117 K CB 1.593 33.832 32.500 -0.435 0.000 1.087 117 K HN -0.282 nan 8.250 nan 0.000 0.446 118 V N 5.508 125.209 119.914 -0.355 0.000 2.448 118 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 118 V C -0.925 175.029 176.094 -0.232 0.000 1.025 118 V CA -0.665 61.509 62.300 -0.210 0.000 0.859 118 V CB 0.988 32.798 31.823 -0.022 0.000 0.988 118 V HN 0.636 nan 8.190 nan 0.000 0.431 119 F N 2.572 122.594 119.950 0.120 0.000 2.458 119 F HA 0.780 5.307 4.527 -0.000 0.000 0.330 119 F C 0.535 176.415 175.800 0.133 0.000 1.082 119 F CA -0.288 57.777 58.000 0.108 0.000 0.995 119 F CB 2.153 41.181 39.000 0.047 0.000 1.170 119 F HN 0.472 nan 8.300 nan 0.000 0.478 120 S N 0.724 116.632 115.700 0.346 0.000 2.552 120 S HA 0.563 5.033 4.470 -0.000 0.000 0.272 120 S C -1.284 173.402 174.600 0.144 0.000 1.150 120 S CA -0.518 57.818 58.200 0.228 0.000 0.849 120 S CB 1.848 65.190 63.200 0.237 0.000 1.113 120 S HN 0.769 nan 8.310 nan 0.000 0.458 121 T N 1.448 116.025 114.554 0.039 0.000 2.900 121 T HA 0.492 4.841 4.350 -0.000 0.000 0.295 121 T C 0.238 174.899 174.700 -0.066 0.000 1.044 121 T CA -0.569 61.487 62.100 -0.072 0.000 0.995 121 T CB 0.864 69.556 68.868 -0.292 0.000 1.072 121 T HN 0.717 nan 8.240 nan 0.000 0.473 122 N N 1.815 120.478 118.700 -0.061 0.000 2.322 122 N HA 0.245 4.985 4.740 -0.000 0.000 0.194 122 N C 1.419 176.904 175.510 -0.041 0.000 1.126 122 N CA 0.637 53.672 53.050 -0.024 0.000 0.845 122 N CB -0.029 38.455 38.487 -0.005 0.000 0.976 122 N HN 1.072 nan 8.380 nan 0.000 0.475 123 G N -0.888 107.813 108.800 -0.165 0.000 2.189 123 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.267 123 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.267 123 G C -0.253 174.620 174.900 -0.046 0.000 0.975 123 G CA 0.273 45.292 45.100 -0.135 0.000 0.644 123 G HN 0.410 nan 8.290 nan 0.000 0.537 124 Q N 0.289 120.052 119.800 -0.061 0.000 2.299 124 Q HA 0.598 4.938 4.340 -0.000 0.000 0.246 124 Q C -0.192 175.781 176.000 -0.045 0.000 0.935 124 Q CA 0.040 55.818 55.803 -0.042 0.000 0.887 124 Q CB 1.568 30.281 28.738 -0.043 0.000 1.223 124 Q HN 0.204 nan 8.270 nan 0.000 0.439 125 S N 1.378 117.052 115.700 -0.043 0.000 2.594 125 S HA 0.551 5.021 4.470 -0.000 0.000 0.322 125 S C -0.161 174.405 174.600 -0.056 0.000 1.085 125 S CA -0.590 57.599 58.200 -0.017 0.000 1.116 125 S CB 0.471 63.677 63.200 0.010 0.000 0.979 125 S HN 0.434 nan 8.310 nan 0.000 0.465 126 V N 1.335 121.273 119.914 0.040 0.000 3.182 126 V HA 0.738 4.858 4.120 -0.000 0.000 0.308 126 V C -0.396 175.899 176.094 0.336 0.000 1.240 126 V CA -1.645 60.702 62.300 0.078 0.000 1.063 126 V CB 1.395 33.218 31.823 0.000 0.000 1.076 126 V HN 0.692 nan 8.190 nan 0.000 0.446 127 N N -0.339 118.610 118.700 0.414 0.000 2.317 127 N HA 0.203 4.942 4.740 -0.000 0.000 0.245 127 N C 0.574 176.283 175.510 0.331 0.000 1.294 127 N CA 0.142 53.473 53.050 0.468 0.000 0.924 127 N CB 0.151 38.854 38.487 0.359 0.000 1.186 127 N HN 0.786 nan 8.380 nan 0.000 0.495 128 F N -0.076 119.868 119.950 -0.011 0.000 2.043 128 F HA -0.275 4.252 4.527 -0.000 0.000 0.297 128 F C 1.519 177.273 175.800 -0.076 0.000 1.121 128 F CA 2.025 59.890 58.000 -0.226 0.000 1.199 128 F CB -0.196 38.487 39.000 -0.529 0.000 0.968 128 F HN 0.450 nan 8.300 nan 0.000 0.478 129 D N -0.530 119.894 120.400 0.040 0.000 2.149 129 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 129 D C 2.267 178.519 176.300 -0.079 0.000 0.990 129 D CA 1.902 55.876 54.000 -0.043 0.000 0.839 129 D CB -0.736 40.098 40.800 0.057 0.000 0.948 129 D HN 0.332 nan 8.370 nan 0.000 0.460 130 T N 0.863 115.408 114.554 -0.016 0.000 2.701 130 T HA -0.034 4.316 4.350 -0.000 0.000 0.263 130 T C 2.257 176.921 174.700 -0.059 0.000 1.040 130 T CA 0.482 62.573 62.100 -0.016 0.000 1.147 130 T CB -0.206 68.679 68.868 0.028 0.000 0.865 130 T HN 0.144 nan 8.240 nan 0.000 0.426 131 I N 1.063 121.593 120.570 -0.067 0.000 2.118 131 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 131 I C 2.566 178.578 176.117 -0.175 0.000 1.070 131 I CA 1.557 62.800 61.300 -0.095 0.000 1.327 131 I CB -0.388 37.572 38.000 -0.066 0.000 1.034 131 I HN 0.222 nan 8.210 nan 0.000 0.405 132 K N 0.225 120.440 120.400 -0.309 0.000 2.074 132 K HA -0.261 4.059 4.320 -0.000 0.000 0.209 132 K C 2.189 178.684 176.600 -0.175 0.000 1.048 132 K CA 1.605 57.705 56.287 -0.312 0.000 0.926 132 K CB -0.233 32.013 32.500 -0.423 0.000 0.713 132 K HN 0.288 nan 8.250 nan 0.000 0.444 133 E N 1.197 121.319 120.200 -0.130 0.000 2.051 133 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 133 E C 1.976 178.541 176.600 -0.058 0.000 0.991 133 E CA 1.444 57.799 56.400 -0.076 0.000 0.799 133 E CB -0.036 29.633 29.700 -0.052 0.000 0.748 133 E HN 0.303 nan 8.360 nan 0.000 0.449 134 M N -0.090 119.477 119.600 -0.055 0.000 2.080 134 M HA -0.234 4.245 4.480 -0.000 0.000 0.260 134 M C 2.746 179.031 176.300 -0.024 0.000 1.068 134 M CA 1.666 56.948 55.300 -0.030 0.000 1.109 134 M CB -0.535 32.048 32.600 -0.028 0.000 1.342 134 M HN 0.212 nan 8.290 nan 0.000 0.405 135 c N 0.336 118.896 118.600 -0.068 0.000 2.453 135 c HA -0.120 4.450 4.570 -0.000 0.000 0.277 135 c C 3.159 177.197 174.090 -0.086 0.000 1.262 135 c CA 1.679 57.946 56.329 -0.103 0.000 1.718 135 c CB -1.381 41.015 42.510 -0.190 0.000 2.031 135 c HN 0.661 nan 8.230 nan 0.000 0.480 136 T N -0.020 114.483 114.554 -0.085 0.000 2.833 136 T HA -0.251 4.099 4.350 -0.000 0.000 0.269 136 T C 1.855 176.549 174.700 -0.010 0.000 1.054 136 T CA 1.467 63.534 62.100 -0.056 0.000 1.135 136 T CB -0.482 68.351 68.868 -0.058 0.000 0.869 136 T HN 0.606 nan 8.240 nan 0.000 0.466 137 R N 1.394 121.892 120.500 -0.004 0.000 2.148 137 R HA 0.151 4.491 4.340 -0.000 0.000 0.227 137 R C 2.303 178.631 176.300 0.047 0.000 1.103 137 R CA 1.078 57.187 56.100 0.014 0.000 0.983 137 R CB -0.477 29.826 30.300 0.006 0.000 0.874 137 R HN 0.502 nan 8.270 nan 0.000 0.451 138 A N -0.641 122.233 122.820 0.090 0.000 2.251 138 A HA 0.253 4.572 4.320 -0.000 0.000 0.209 138 A C 1.197 178.937 177.584 0.259 0.000 1.187 138 A CA 0.607 52.748 52.037 0.172 0.000 0.823 138 A CB 0.110 19.276 19.000 0.278 0.000 0.846 138 A HN 0.520 nan 8.150 nan 0.000 0.486 139 G N -2.428 106.475 108.800 0.172 0.000 2.141 139 G HA2 0.032 3.992 3.960 -0.000 0.000 0.231 139 G HA3 0.032 3.992 3.960 -0.000 0.000 0.231 139 G C 0.658 175.663 174.900 0.175 0.000 0.984 139 G CA 0.314 45.512 45.100 0.163 0.000 0.660 139 G HN 1.395 nan 8.290 nan 0.000 0.525 140 G N -0.649 108.152 108.800 0.002 0.000 3.257 140 G HA2 0.698 4.658 3.960 -0.000 0.000 0.205 140 G HA3 0.698 4.658 3.960 -0.000 0.000 0.205 140 G C -0.650 174.047 174.900 -0.339 0.000 1.234 140 G CA -0.218 44.628 45.100 -0.424 0.000 0.918 140 G HN 0.517 nan 8.290 nan 0.000 0.602 141 N N -1.683 116.756 118.700 -0.435 0.000 2.494 141 N HA 0.365 5.105 4.740 -0.000 0.000 0.270 141 N C -0.958 174.402 175.510 -0.250 0.000 1.285 141 N CA -0.710 52.183 53.050 -0.261 0.000 0.812 141 N CB 2.792 41.173 38.487 -0.176 0.000 1.557 141 N HN 0.567 nan 8.380 nan 0.000 0.487 142 I N 1.663 122.121 120.570 -0.185 0.000 2.683 142 I HA 0.189 4.358 4.170 -0.000 0.000 0.286 142 I C 0.328 176.400 176.117 -0.075 0.000 1.175 142 I CA -0.133 61.079 61.300 -0.147 0.000 1.429 142 I CB 0.221 38.104 38.000 -0.195 0.000 1.371 142 I HN 0.678 nan 8.210 nan 0.000 0.569 143 A N 6.877 129.683 122.820 -0.024 0.000 2.483 143 A HA 0.383 4.703 4.320 -0.000 0.000 0.238 143 A C -0.419 177.194 177.584 0.047 0.000 1.070 143 A CA -0.105 51.980 52.037 0.080 0.000 0.770 143 A CB 0.676 19.780 19.000 0.174 0.000 1.008 143 A HN 0.746 nan 8.150 nan 0.000 0.497 144 V N 4.881 124.858 119.914 0.104 0.000 2.655 144 V HA 0.529 4.649 4.120 -0.000 0.000 0.301 144 V C -2.659 173.518 176.094 0.139 0.000 1.082 144 V CA -1.691 60.648 62.300 0.064 0.000 0.899 144 V CB 2.620 34.514 31.823 0.119 0.000 1.014 144 V HN 0.876 nan 8.190 nan 0.000 0.429 145 P HA 0.407 nan 4.420 nan 0.000 0.281 145 P C -0.486 176.991 177.300 0.296 0.000 1.252 145 P CA -0.261 62.957 63.100 0.196 0.000 0.778 145 P CB 1.115 32.943 31.700 0.214 0.000 0.895 146 R N 0.831 121.404 120.500 0.122 0.000 2.476 146 R HA 0.193 4.533 4.340 -0.000 0.000 0.276 146 R C 0.583 176.803 176.300 -0.133 0.000 0.941 146 R CA 0.194 56.368 56.100 0.124 0.000 1.088 146 R CB 0.633 30.960 30.300 0.044 0.000 1.216 146 R HN 0.603 nan 8.270 nan 0.000 0.533 147 T N -4.206 110.096 114.554 -0.420 0.000 2.868 147 T HA 0.319 4.669 4.350 -0.000 0.000 0.306 147 T C -2.567 171.662 174.700 -0.785 0.000 1.224 147 T CA -1.953 59.812 62.100 -0.558 0.000 1.012 147 T CB 2.607 71.352 68.868 -0.206 0.000 1.221 147 T HN -0.353 nan 8.240 nan 0.000 0.499 148 P HA -0.075 nan 4.420 nan 0.000 0.215 148 P C 1.368 178.584 177.300 -0.139 0.000 1.153 148 P CA 1.140 64.066 63.100 -0.291 0.000 0.853 148 P CB 0.182 31.834 31.700 -0.080 0.000 0.788 149 E N 0.085 120.223 120.200 -0.104 0.000 2.077 149 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 149 E C 1.826 178.423 176.600 -0.005 0.000 0.989 149 E CA 1.118 57.500 56.400 -0.030 0.000 0.800 149 E CB -0.254 29.442 29.700 -0.006 0.000 0.746 149 E HN 0.261 nan 8.360 nan 0.000 0.452 150 E N -0.013 120.181 120.200 -0.010 0.000 2.106 150 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 150 E C 1.918 178.468 176.600 -0.083 0.000 0.984 150 E CA 1.021 57.469 56.400 0.080 0.000 0.806 150 E CB -0.091 29.716 29.700 0.178 0.000 0.750 150 E HN 0.226 nan 8.360 nan 0.000 0.458 151 N N 0.816 119.481 118.700 -0.059 0.000 2.120 151 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 151 N C 1.769 177.278 175.510 -0.001 0.000 1.024 151 N CA 1.246 54.322 53.050 0.044 0.000 0.852 151 N CB 0.079 38.704 38.487 0.230 0.000 1.003 151 N HN -0.047 nan 8.380 nan 0.000 0.424 152 E N 0.119 120.316 120.200 -0.005 0.000 2.150 152 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 152 E C 1.652 178.232 176.600 -0.034 0.000 0.985 152 E CA 1.159 57.559 56.400 0.001 0.000 0.814 152 E CB -0.465 29.244 29.700 0.014 0.000 0.752 152 E HN 0.437 nan 8.360 nan 0.000 0.466 153 A N 0.535 123.307 122.820 -0.079 0.000 1.873 153 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 153 A C 2.347 179.801 177.584 -0.217 0.000 1.186 153 A CA 1.432 53.409 52.037 -0.100 0.000 0.616 153 A CB -0.645 18.330 19.000 -0.041 0.000 0.823 153 A HN 0.332 nan 8.150 nan 0.000 0.442 154 I N -0.145 120.182 120.570 -0.405 0.000 2.226 154 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 154 I C 2.955 178.986 176.117 -0.143 0.000 1.100 154 I CA 0.991 62.066 61.300 -0.376 0.000 1.374 154 I CB -0.392 37.347 38.000 -0.435 0.000 1.057 154 I HN 0.353 nan 8.210 nan 0.000 0.413 155 A N 1.011 123.786 122.820 -0.075 0.000 1.940 155 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 155 A C 2.514 180.112 177.584 0.023 0.000 1.176 155 A CA 2.325 54.364 52.037 0.003 0.000 0.631 155 A CB -0.857 18.166 19.000 0.038 0.000 0.814 155 A HN 0.549 nan 8.150 nan 0.000 0.446 156 S N -0.105 115.602 115.700 0.011 0.000 2.402 156 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 156 S C 1.835 176.476 174.600 0.069 0.000 1.021 156 S CA 1.354 59.577 58.200 0.039 0.000 0.974 156 S CB -0.687 62.534 63.200 0.034 0.000 0.800 156 S HN 0.500 nan 8.310 nan 0.000 0.484 157 I N 2.033 122.636 120.570 0.056 0.000 2.286 157 I HA -0.056 4.113 4.170 -0.000 0.000 0.245 157 I C 3.074 179.288 176.117 0.161 0.000 1.104 157 I CA 0.978 62.349 61.300 0.119 0.000 1.397 157 I CB -0.651 37.369 38.000 0.034 0.000 1.072 157 I HN 0.418 nan 8.210 nan 0.000 0.417 158 A N 0.878 123.750 122.820 0.087 0.000 1.902 158 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 158 A C 2.396 180.067 177.584 0.145 0.000 1.181 158 A CA 1.888 53.992 52.037 0.112 0.000 0.623 158 A CB -0.497 18.554 19.000 0.085 0.000 0.818 158 A HN 0.345 nan 8.150 nan 0.000 0.443 159 K N -0.035 120.434 120.400 0.115 0.000 2.025 159 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 159 K C 2.191 178.844 176.600 0.088 0.000 1.049 159 K CA 1.721 58.065 56.287 0.095 0.000 0.933 159 K CB -0.215 32.327 32.500 0.070 0.000 0.714 159 K HN 0.437 nan 8.250 nan 0.000 0.438 160 K N -0.346 120.119 120.400 0.108 0.000 2.044 160 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 160 K C 1.444 178.031 176.600 -0.021 0.000 1.049 160 K CA 1.773 58.093 56.287 0.056 0.000 0.927 160 K CB -0.159 32.414 32.500 0.122 0.000 0.713 160 K HN 0.207 nan 8.250 nan 0.000 0.443 161 Y N 0.888 121.200 120.300 0.021 0.000 2.466 161 Y HA 0.113 4.663 4.550 -0.000 0.000 0.272 161 Y C 0.224 176.133 175.900 0.015 0.000 1.169 161 Y CA 0.062 58.172 58.100 0.016 0.000 1.285 161 Y CB -0.078 38.392 38.460 0.017 0.000 1.078 161 Y HN 0.236 nan 8.280 nan 0.000 0.523 162 N N 2.338 121.120 118.700 0.137 0.000 2.667 162 N HA -0.279 4.461 4.740 -0.000 0.000 0.263 162 N C -0.904 174.659 175.510 0.088 0.000 1.038 162 N CA 0.912 54.017 53.050 0.092 0.000 0.749 162 N CB -1.195 37.316 38.487 0.041 0.000 0.892 162 N HN 0.720 nan 8.380 nan 0.000 0.546 163 N N 0.339 119.114 118.700 0.126 0.000 2.745 163 N HA 0.167 4.906 4.740 -0.000 0.000 0.256 163 N C -1.067 174.566 175.510 0.205 0.000 1.268 163 N CA -0.587 52.511 53.050 0.080 0.000 0.887 163 N CB 1.170 39.689 38.487 0.054 0.000 1.575 163 N HN 0.109 nan 8.380 nan 0.000 0.496 164 Y N 0.403 120.701 120.300 -0.002 0.000 2.357 164 Y HA 0.300 4.850 4.550 -0.000 0.000 0.340 164 Y C 0.267 176.104 175.900 -0.104 0.000 1.260 164 Y CA -0.710 57.370 58.100 -0.033 0.000 1.425 164 Y CB 1.038 39.465 38.460 -0.054 0.000 1.326 164 Y HN 0.075 nan 8.280 nan 0.000 0.580 165 V N 2.342 122.279 119.914 0.039 0.000 2.540 165 V HA 0.160 4.280 4.120 -0.000 0.000 0.302 165 V C -0.915 175.152 176.094 -0.045 0.000 1.035 165 V CA -1.140 61.140 62.300 -0.034 0.000 0.873 165 V CB 1.213 33.008 31.823 -0.047 0.000 0.992 165 V HN 0.455 nan 8.190 nan 0.000 0.428 166 Y N 4.659 124.971 120.300 0.020 0.000 2.377 166 Y HA 0.470 5.020 4.550 -0.000 0.000 0.330 166 Y C 0.392 176.282 175.900 -0.016 0.000 1.108 166 Y CA -0.457 57.669 58.100 0.044 0.000 1.308 166 Y CB 0.776 39.361 38.460 0.207 0.000 1.216 166 Y HN 0.437 nan 8.280 nan 0.000 0.518 167 L N 1.973 123.249 121.223 0.089 0.000 2.375 167 L HA 0.514 4.854 4.340 -0.000 0.000 0.268 167 L C 1.035 177.949 176.870 0.073 0.000 1.058 167 L CA -1.108 53.686 54.840 -0.076 0.000 0.803 167 L CB 1.067 42.868 42.059 -0.432 0.000 1.212 167 L HN 0.782 nan 8.230 nan 0.000 0.451 168 G N 3.251 112.081 108.800 0.050 0.000 3.008 168 G HA2 0.440 4.400 3.960 -0.000 0.000 0.272 168 G HA3 0.440 4.400 3.960 -0.000 0.000 0.272 168 G C -0.169 174.818 174.900 0.144 0.000 0.764 168 G CA -0.147 45.033 45.100 0.133 0.000 2.029 168 G HN 0.559 nan 8.290 nan 0.000 0.587 169 M N 0.638 120.301 119.600 0.104 0.000 2.490 169 M HA 0.677 5.157 4.480 -0.000 0.000 0.286 169 M C -1.454 174.795 176.300 -0.085 0.000 1.185 169 M CA -1.079 54.213 55.300 -0.014 0.000 0.912 169 M CB 1.858 34.411 32.600 -0.078 0.000 1.744 169 M HN 0.104 nan 8.290 nan 0.000 0.494 170 I N -1.880 118.546 120.570 -0.239 0.000 2.969 170 I HA 0.663 4.833 4.170 -0.000 0.000 0.307 170 I C -0.835 175.074 176.117 -0.347 0.000 1.149 170 I CA -0.802 60.339 61.300 -0.265 0.000 1.008 170 I CB 2.204 40.002 38.000 -0.337 0.000 1.232 170 I HN 0.958 nan 8.210 nan 0.000 0.435 171 E N 2.711 122.636 120.200 -0.459 0.000 2.360 171 E HA 0.098 4.448 4.350 -0.000 0.000 0.269 171 E C -0.660 175.772 176.600 -0.279 0.000 1.022 171 E CA -0.411 55.436 56.400 -0.922 0.000 0.887 171 E CB 0.810 29.829 29.700 -1.134 0.000 0.990 171 E HN 0.517 nan 8.360 nan 0.000 0.426 172 D N 2.772 123.070 120.400 -0.171 0.000 2.356 172 D HA -0.057 4.583 4.640 -0.000 0.000 0.258 172 D C 1.178 177.413 176.300 -0.107 0.000 1.279 172 D CA -0.188 53.790 54.000 -0.036 0.000 1.016 172 D CB 0.445 41.218 40.800 -0.045 0.000 1.107 172 D HN 0.522 nan 8.370 nan 0.000 0.544 173 Q N -0.241 119.505 119.800 -0.089 0.000 2.046 173 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 173 Q C 0.401 176.350 176.000 -0.084 0.000 0.975 173 Q CA 0.982 56.738 55.803 -0.079 0.000 0.836 173 Q CB -0.518 28.180 28.738 -0.065 0.000 0.896 173 Q HN 0.370 nan 8.270 nan 0.000 0.428 174 T N 4.934 119.440 114.554 -0.080 0.000 2.743 174 T HA 0.134 4.484 4.350 -0.000 0.000 0.290 174 T C -2.320 172.319 174.700 -0.101 0.000 0.908 174 T CA -1.037 61.019 62.100 -0.072 0.000 1.092 174 T CB 0.780 69.617 68.868 -0.051 0.000 0.882 174 T HN 0.123 nan 8.240 nan 0.000 0.531 175 P HA 0.038 nan 4.420 nan 0.000 0.266 175 P C 1.041 178.283 177.300 -0.097 0.000 1.186 175 P CA 0.647 63.672 63.100 -0.125 0.000 0.767 175 P CB 0.432 32.082 31.700 -0.083 0.000 0.820 176 G N 1.204 109.951 108.800 -0.089 0.000 2.253 176 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.251 176 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.251 176 G C -0.192 174.779 174.900 0.118 0.000 0.998 176 G CA -0.011 45.099 45.100 0.016 0.000 0.621 176 G HN 0.595 nan 8.290 nan 0.000 0.524 177 D N 0.322 120.710 120.400 -0.021 0.000 2.256 177 D HA 0.657 5.297 4.640 -0.000 0.000 0.240 177 D C -0.502 175.760 176.300 -0.063 0.000 1.062 177 D CA 0.012 54.054 54.000 0.071 0.000 0.832 177 D CB 1.091 41.901 40.800 0.017 0.000 1.135 177 D HN 0.051 nan 8.370 nan 0.000 0.484 178 F N 1.779 121.802 119.950 0.122 0.000 2.561 178 F HA 0.318 4.845 4.527 -0.000 0.000 0.321 178 F C 0.749 176.571 175.800 0.036 0.000 1.065 178 F CA -0.814 57.239 58.000 0.088 0.000 0.934 178 F CB 1.629 40.708 39.000 0.131 0.000 1.215 178 F HN 0.269 nan 8.300 nan 0.000 0.471 179 H N -0.372 118.736 119.070 0.064 0.000 2.821 179 H HA 0.424 4.980 4.556 -0.000 0.000 0.373 179 H C -1.524 173.777 175.328 -0.045 0.000 1.165 179 H CA -1.029 54.989 56.048 -0.049 0.000 1.154 179 H CB 0.646 30.412 29.762 0.007 0.000 1.765 179 H HN 0.573 nan 8.280 nan 0.000 0.549 180 Y N 0.656 121.054 120.300 0.164 0.000 2.385 180 Y HA -0.071 4.479 4.550 -0.000 0.000 0.346 180 Y C 1.668 177.639 175.900 0.118 0.000 1.270 180 Y CA -0.672 57.484 58.100 0.093 0.000 1.472 180 Y CB 0.600 39.124 38.460 0.106 0.000 1.354 180 Y HN 0.382 nan 8.280 nan 0.000 0.611 181 L N 1.221 122.596 121.223 0.253 0.000 2.265 181 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 181 L C 1.846 178.843 176.870 0.212 0.000 1.117 181 L CA 1.500 56.462 54.840 0.203 0.000 0.782 181 L CB -0.918 41.228 42.059 0.146 0.000 0.914 181 L HN 0.727 nan 8.230 nan 0.000 0.441 182 D N -1.640 118.885 120.400 0.207 0.000 2.363 182 D HA 0.051 4.691 4.640 -0.000 0.000 0.226 182 D C 1.697 178.100 176.300 0.172 0.000 1.020 182 D CA 0.926 55.016 54.000 0.150 0.000 0.892 182 D CB -0.013 40.851 40.800 0.106 0.000 0.900 182 D HN 0.288 nan 8.370 nan 0.000 0.531 183 G N -0.078 108.881 108.800 0.265 0.000 2.308 183 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.221 183 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.221 183 G C 0.647 175.668 174.900 0.202 0.000 1.032 183 G CA 0.295 45.514 45.100 0.198 0.000 0.623 183 G HN 0.858 nan 8.290 nan 0.000 0.506 184 A N 0.468 123.441 122.820 0.255 0.000 2.547 184 A HA 0.546 4.865 4.320 -0.000 0.000 0.233 184 A C 1.025 178.778 177.584 0.281 0.000 1.067 184 A CA 1.494 53.697 52.037 0.276 0.000 0.763 184 A CB 0.237 19.443 19.000 0.345 0.000 1.007 184 A HN 1.811 nan 8.150 nan 0.000 0.506 185 S N 0.557 116.375 115.700 0.198 0.000 2.548 185 S HA 0.353 4.823 4.470 -0.000 0.000 0.277 185 S C 0.037 174.658 174.600 0.034 0.000 1.315 185 S CA -0.668 57.601 58.200 0.115 0.000 1.050 185 S CB 0.089 63.353 63.200 0.107 0.000 0.918 185 S HN 0.759 nan 8.310 nan 0.000 0.497 186 V N 5.826 125.630 119.914 -0.183 0.000 2.529 186 V HA 0.105 4.225 4.120 -0.000 0.000 0.292 186 V C 1.356 177.488 176.094 0.063 0.000 1.028 186 V CA 0.752 62.838 62.300 -0.356 0.000 1.074 186 V CB 0.568 32.251 31.823 -0.233 0.000 0.958 186 V HN 1.094 nan 8.190 nan 0.000 0.481 187 S N 4.684 120.537 115.700 0.255 0.000 2.432 187 S HA 0.082 4.552 4.470 -0.000 0.000 0.203 187 S C 0.617 175.334 174.600 0.195 0.000 0.987 187 S CA 0.014 58.354 58.200 0.233 0.000 0.908 187 S CB -0.333 63.032 63.200 0.275 0.000 0.883 187 S HN 0.597 nan 8.310 nan 0.000 0.577 188 Y N 4.305 124.707 120.300 0.169 0.000 2.511 188 Y HA 0.443 4.992 4.550 -0.000 0.000 0.332 188 Y C 0.101 175.978 175.900 -0.039 0.000 1.177 188 Y CA 0.439 58.581 58.100 0.070 0.000 1.422 188 Y CB 0.386 38.916 38.460 0.117 0.000 1.271 188 Y HN 0.591 nan 8.280 nan 0.000 0.550 189 T N 2.275 116.094 114.554 -1.225 0.000 2.883 189 T HA 0.368 4.718 4.350 -0.000 0.000 0.301 189 T C -0.913 172.554 174.700 -2.054 0.000 1.158 189 T CA -1.088 59.987 62.100 -1.708 0.000 1.007 189 T CB 1.695 70.006 68.868 -0.929 0.000 1.186 189 T HN 0.595 nan 8.240 nan 0.000 0.499 190 N N 0.096 117.233 118.700 -2.605 0.000 2.622 190 N HA 0.244 4.984 4.740 -0.000 0.000 0.293 190 N C -1.516 173.290 175.510 -1.174 0.000 1.788 190 N CA -0.677 51.437 53.050 -1.560 0.000 0.860 190 N CB 0.176 37.960 38.487 -1.171 0.000 1.388 190 N HN 0.733 nan 8.380 nan 0.000 0.496 191 W N 0.850 121.704 121.300 -0.742 0.000 2.231 191 W HA 0.087 4.747 4.660 -0.000 0.000 0.341 191 W C 0.752 177.180 176.519 -0.153 0.000 1.298 191 W CA -0.308 56.846 57.345 -0.318 0.000 1.266 191 W CB 0.232 29.554 29.460 -0.230 0.000 1.172 191 W HN 0.167 nan 8.180 nan 0.000 0.568 192 Y N 4.956 125.360 120.300 0.173 0.000 2.411 192 Y HA 0.169 4.718 4.550 -0.000 0.000 0.333 192 Y C -1.767 174.200 175.900 0.112 0.000 1.186 192 Y CA -2.705 55.481 58.100 0.145 0.000 1.381 192 Y CB -0.025 38.595 38.460 0.266 0.000 1.273 192 Y HN 0.182 nan 8.280 nan 0.000 0.546 193 P HA 0.042 nan 4.420 nan 0.000 0.257 193 P C 0.395 177.592 177.300 -0.170 0.000 1.162 193 P CA 2.438 65.317 63.100 -0.369 0.000 0.762 193 P CB 0.151 31.554 31.700 -0.495 0.000 0.753 194 G N 2.010 110.762 108.800 -0.080 0.000 2.254 194 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.225 194 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.225 194 G C 0.114 174.990 174.900 -0.039 0.000 1.003 194 G CA -0.402 44.678 45.100 -0.033 0.000 0.622 194 G HN 0.495 nan 8.290 nan 0.000 0.507 195 E N 2.008 122.202 120.200 -0.009 0.000 2.319 195 E HA 0.494 4.844 4.350 -0.000 0.000 0.268 195 E C -2.228 174.050 176.600 -0.536 0.000 1.050 195 E CA -1.598 54.729 56.400 -0.121 0.000 0.878 195 E CB 1.642 31.425 29.700 0.138 0.000 1.066 195 E HN 0.345 nan 8.360 nan 0.000 0.406 196 P HA 0.321 nan 4.420 nan 0.000 0.284 196 P C -0.470 176.653 177.300 -0.295 0.000 1.258 196 P CA -0.436 62.259 63.100 -0.676 0.000 0.824 196 P CB 0.879 31.963 31.700 -1.026 0.000 1.038 197 R N 0.558 120.978 120.500 -0.133 0.000 2.522 197 R HA 0.383 4.723 4.340 -0.000 0.000 0.373 197 R C 0.614 176.901 176.300 -0.021 0.000 1.062 197 R CA -0.484 55.575 56.100 -0.069 0.000 1.167 197 R CB -0.529 29.742 30.300 -0.048 0.000 1.378 197 R HN 0.467 nan 8.270 nan 0.000 0.662 198 G N 0.519 109.317 108.800 -0.004 0.000 3.126 198 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.224 198 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.224 198 G C 0.162 175.062 174.900 0.000 0.000 1.142 198 G CA -0.353 44.756 45.100 0.015 0.000 0.759 198 G HN 0.321 nan 8.290 nan 0.000 0.550 199 Q N -1.110 118.681 119.800 -0.016 0.000 2.423 199 Q HA -0.156 4.183 4.340 -0.000 0.000 0.332 199 Q C 1.517 177.496 176.000 -0.036 0.000 1.355 199 Q CA 1.192 56.978 55.803 -0.029 0.000 0.947 199 Q CB -1.665 27.058 28.738 -0.025 0.000 1.189 199 Q HN 1.156 nan 8.270 nan 0.000 0.418 200 G N -1.331 107.440 108.800 -0.050 0.000 2.184 200 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.264 200 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.264 200 G C 0.889 175.763 174.900 -0.044 0.000 0.975 200 G CA 0.558 45.618 45.100 -0.068 0.000 0.642 200 G HN 0.336 nan 8.290 nan 0.000 0.536 201 K N 0.447 120.835 120.400 -0.020 0.000 2.305 201 K HA 0.096 4.416 4.320 -0.000 0.000 0.199 201 K C 0.703 177.304 176.600 0.002 0.000 1.047 201 K CA 0.694 56.976 56.287 -0.009 0.000 0.976 201 K CB 0.328 32.829 32.500 0.001 0.000 0.765 201 K HN 0.645 nan 8.250 nan 0.000 0.474 202 E N 1.332 121.545 120.200 0.021 0.000 2.346 202 E HA 0.154 4.504 4.350 -0.000 0.000 0.239 202 E C 0.280 176.923 176.600 0.072 0.000 0.943 202 E CA -0.275 56.157 56.400 0.053 0.000 0.751 202 E CB 1.146 30.902 29.700 0.093 0.000 1.241 202 E HN -0.129 nan 8.360 nan 0.000 0.423 203 K N 0.257 120.648 120.400 -0.014 0.000 2.217 203 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 203 K C 0.888 177.483 176.600 -0.008 0.000 1.051 203 K CA 0.397 56.641 56.287 -0.073 0.000 0.952 203 K CB -0.003 32.410 32.500 -0.146 0.000 0.736 203 K HN 0.373 nan 8.250 nan 0.000 0.453 204 c N 0.674 119.232 118.600 -0.070 0.000 2.345 204 c HA 0.484 5.053 4.570 -0.000 0.000 0.369 204 c C 0.441 174.579 174.090 0.080 0.000 1.273 204 c CA -0.799 55.427 56.329 -0.171 0.000 2.310 204 c CB 1.427 43.627 42.510 -0.516 0.000 2.219 204 c HN 0.038 nan 8.230 nan 0.000 0.587 205 V N 1.781 121.701 119.914 0.011 0.000 2.577 205 V HA 0.420 4.540 4.120 -0.000 0.000 0.303 205 V C -0.344 175.760 176.094 0.016 0.000 1.042 205 V CA -0.390 61.893 62.300 -0.027 0.000 0.872 205 V CB 1.513 33.160 31.823 -0.293 0.000 0.998 205 V HN 0.979 nan 8.190 nan 0.000 0.423 206 E N 5.195 125.370 120.200 -0.042 0.000 2.207 206 E HA 0.709 5.059 4.350 -0.000 0.000 0.270 206 E C -0.834 175.551 176.600 -0.359 0.000 0.927 206 E CA -0.961 55.359 56.400 -0.134 0.000 0.799 206 E CB 2.714 32.345 29.700 -0.116 0.000 1.172 206 E HN 0.626 nan 8.360 nan 0.000 0.404 207 M N 3.910 123.315 119.600 -0.325 0.000 2.180 207 M HA 0.296 4.776 4.480 -0.000 0.000 0.350 207 M C -1.511 174.617 176.300 -0.287 0.000 1.125 207 M CA -0.579 54.540 55.300 -0.303 0.000 1.031 207 M CB 0.798 33.274 32.600 -0.208 0.000 1.623 207 M HN 0.666 nan 8.290 nan 0.000 0.451 208 Y N 1.557 121.672 120.300 -0.309 0.000 2.330 208 Y HA 0.021 4.571 4.550 -0.000 0.000 0.341 208 Y C 1.940 177.764 175.900 -0.126 0.000 1.278 208 Y CA -0.164 57.665 58.100 -0.452 0.000 1.453 208 Y CB 0.890 39.133 38.460 -0.362 0.000 1.342 208 Y HN 0.772 nan 8.280 nan 0.000 0.590 209 T N -3.253 111.402 114.554 0.169 0.000 3.025 209 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 209 T C 0.759 175.525 174.700 0.110 0.000 1.126 209 T CA 1.316 63.504 62.100 0.148 0.000 1.105 209 T CB -0.358 68.602 68.868 0.154 0.000 0.884 209 T HN 0.728 nan 8.240 nan 0.000 0.522 210 D N 0.369 120.840 120.400 0.119 0.000 2.339 210 D HA 0.265 4.905 4.640 -0.000 0.000 0.217 210 D C 1.654 178.028 176.300 0.123 0.000 1.050 210 D CA 0.485 54.551 54.000 0.109 0.000 0.856 210 D CB -0.542 40.324 40.800 0.110 0.000 0.922 210 D HN 0.546 nan 8.370 nan 0.000 0.518 211 G N 0.164 109.047 108.800 0.138 0.000 2.234 211 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.235 211 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.235 211 G C 0.562 175.594 174.900 0.221 0.000 0.997 211 G CA 0.361 45.553 45.100 0.155 0.000 0.623 211 G HN 0.785 nan 8.290 nan 0.000 0.514 212 T N -1.155 113.527 114.554 0.212 0.000 2.868 212 T HA 0.535 4.885 4.350 -0.000 0.000 0.292 212 T C 0.233 175.063 174.700 0.217 0.000 1.028 212 T CA -0.071 62.142 62.100 0.188 0.000 1.059 212 T CB 1.372 70.446 68.868 0.343 0.000 0.991 212 T HN 0.437 nan 8.240 nan 0.000 0.531 213 W N 1.103 122.276 121.300 -0.212 0.000 2.509 213 W HA 0.656 5.316 4.660 -0.000 0.000 0.351 213 W C 0.153 176.555 176.519 -0.196 0.000 1.107 213 W CA -1.163 55.957 57.345 -0.375 0.000 1.264 213 W CB 0.313 29.365 29.460 -0.680 0.000 1.312 213 W HN 0.855 nan 8.180 nan 0.000 0.608 214 N N 1.393 120.075 118.700 -0.030 0.000 2.478 214 N HA 0.093 4.833 4.740 -0.000 0.000 0.291 214 N C -1.445 174.151 175.510 0.142 0.000 1.090 214 N CA -0.398 52.668 53.050 0.027 0.000 0.911 214 N CB 1.145 39.404 38.487 -0.381 0.000 1.546 214 N HN 0.356 nan 8.380 nan 0.000 0.500 215 D N 1.937 122.479 120.400 0.237 0.000 2.389 215 D HA 0.315 4.955 4.640 -0.000 0.000 0.247 215 D C -0.114 176.278 176.300 0.153 0.000 1.128 215 D CA 0.067 54.186 54.000 0.199 0.000 0.884 215 D CB 1.588 42.506 40.800 0.197 0.000 1.194 215 D HN 0.538 nan 8.370 nan 0.000 0.441 216 R N 0.644 121.244 120.500 0.166 0.000 2.766 216 R HA 0.582 4.922 4.340 -0.000 0.000 0.270 216 R C -0.365 176.016 176.300 0.135 0.000 1.035 216 R CA -0.613 55.581 56.100 0.155 0.000 0.911 216 R CB 1.366 31.779 30.300 0.187 0.000 1.243 216 R HN 0.544 nan 8.270 nan 0.000 0.460 217 G N -0.145 108.725 108.800 0.117 0.000 2.544 217 G HA2 0.150 4.110 3.960 -0.000 0.000 0.242 217 G HA3 0.150 4.110 3.960 -0.000 0.000 0.242 217 G C 0.194 175.145 174.900 0.084 0.000 1.247 217 G CA -0.458 44.682 45.100 0.066 0.000 0.840 217 G HN 0.734 nan 8.290 nan 0.000 0.578 218 c N 1.088 119.656 118.600 -0.053 0.000 2.613 218 c HA 0.180 4.750 4.570 -0.000 0.000 0.273 218 c C 1.920 176.024 174.090 0.024 0.000 1.304 218 c CA -0.256 55.957 56.329 -0.193 0.000 1.702 218 c CB -1.646 40.674 42.510 -0.317 0.000 1.792 218 c HN 0.583 nan 8.230 nan 0.000 0.588 219 L N 0.085 121.373 121.223 0.108 0.000 2.667 219 L HA 0.118 4.458 4.340 -0.000 0.000 0.232 219 L C 0.636 177.552 176.870 0.077 0.000 1.138 219 L CA 0.291 55.192 54.840 0.103 0.000 0.921 219 L CB -0.436 41.642 42.059 0.033 0.000 1.180 219 L HN 0.344 nan 8.230 nan 0.000 0.487 220 Q N -0.036 119.890 119.800 0.210 0.000 2.318 220 Q HA 0.247 4.587 4.340 -0.000 0.000 0.222 220 Q C -0.684 175.409 176.000 0.155 0.000 1.003 220 Q CA -0.152 55.668 55.803 0.029 0.000 0.936 220 Q CB 0.625 29.387 28.738 0.039 0.000 1.204 220 Q HN 0.174 nan 8.270 nan 0.000 0.524 221 Y N 1.113 121.445 120.300 0.052 0.000 2.454 221 Y HA 0.309 4.859 4.550 -0.000 0.000 0.345 221 Y C 0.594 176.456 175.900 -0.064 0.000 0.970 221 Y CA -0.785 57.333 58.100 0.030 0.000 1.204 221 Y CB 0.824 39.291 38.460 0.013 0.000 1.122 221 Y HN 0.069 nan 8.280 nan 0.000 0.514 222 R N 2.445 122.998 120.500 0.089 0.000 2.803 222 R HA 0.326 4.666 4.340 -0.000 0.000 0.276 222 R C -1.034 175.270 176.300 0.005 0.000 0.978 222 R CA -1.575 54.479 56.100 -0.076 0.000 0.939 222 R CB 2.213 32.248 30.300 -0.441 0.000 1.179 222 R HN 0.587 nan 8.270 nan 0.000 0.472 223 L N 1.805 123.016 121.223 -0.020 0.000 2.540 223 L HA 0.096 4.435 4.340 -0.000 0.000 0.276 223 L C -0.150 176.697 176.870 -0.039 0.000 1.212 223 L CA 0.399 55.212 54.840 -0.046 0.000 0.893 223 L CB 0.312 42.330 42.059 -0.069 0.000 1.138 223 L HN 0.764 nan 8.230 nan 0.000 0.491 224 A N 6.072 128.858 122.820 -0.056 0.000 2.350 224 A HA 0.563 4.882 4.320 -0.000 0.000 0.293 224 A C -0.561 176.984 177.584 -0.065 0.000 1.231 224 A CA -0.436 51.578 52.037 -0.038 0.000 0.883 224 A CB -0.068 18.911 19.000 -0.035 0.000 1.133 224 A HN 0.552 nan 8.150 nan 0.000 0.533 225 V N 3.159 123.048 119.914 -0.042 0.000 2.444 225 V HA 0.333 4.453 4.120 -0.000 0.000 0.294 225 V C -0.124 175.969 176.094 -0.001 0.000 1.022 225 V CA -0.569 61.717 62.300 -0.023 0.000 0.850 225 V CB 1.098 32.896 31.823 -0.041 0.000 0.992 225 V HN 1.011 nan 8.190 nan 0.000 0.426 226 c N 3.912 122.524 118.600 0.019 0.000 2.470 226 c HA 0.802 5.372 4.570 -0.000 0.000 0.341 226 c C 0.047 174.073 174.090 -0.106 0.000 1.190 226 c CA -0.852 55.403 56.329 -0.125 0.000 1.904 226 c CB 1.297 43.637 42.510 -0.282 0.000 2.354 226 c HN 1.002 nan 8.230 nan 0.000 0.509 227 E N 0.556 120.540 120.200 -0.360 0.000 2.256 227 E HA 0.804 5.154 4.350 -0.000 0.000 0.267 227 E C -1.681 174.523 176.600 -0.660 0.000 0.892 227 E CA -0.364 55.828 56.400 -0.346 0.000 0.775 227 E CB 1.436 31.004 29.700 -0.220 0.000 1.207 227 E HN 0.511 nan 8.360 nan 0.000 0.420 228 F N 0.000 119.843 119.950 -0.178 0.000 2.286 228 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 228 F CA 0.000 57.923 58.000 -0.129 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