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 3pbf_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 0.000 176.303 176.300 0.005 0.000 2.045 84 D CA 0.000 54.003 54.000 0.005 0.000 0.868 84 D CB 0.000 40.804 40.800 0.007 0.000 0.688 85 E N 1.986 122.188 120.200 0.002 0.000 2.208 85 E HA -0.052 4.297 4.350 -0.000 0.000 0.193 85 E C 1.148 177.749 176.600 0.001 0.000 0.988 85 E CA 1.196 57.596 56.400 -0.000 0.000 0.828 85 E CB 0.087 29.784 29.700 -0.004 0.000 0.763 85 E HN 0.547 nan 8.360 nan 0.000 0.478 86 E N 0.345 120.547 120.200 0.004 0.000 2.250 86 E HA 0.035 4.385 4.350 -0.000 0.000 0.192 86 E C 1.772 178.381 176.600 0.015 0.000 0.986 86 E CA 0.055 56.459 56.400 0.007 0.000 0.849 86 E CB -0.027 29.677 29.700 0.006 0.000 0.797 86 E HN 0.164 nan 8.360 nan 0.000 0.482 87 L N 1.427 122.659 121.223 0.016 0.000 2.093 87 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 87 L C 2.279 179.168 176.870 0.032 0.000 1.085 87 L CA 1.825 56.677 54.840 0.021 0.000 0.755 87 L CB -0.387 41.682 42.059 0.016 0.000 0.904 87 L HN 0.135 nan 8.230 nan 0.000 0.435 88 Q N -0.350 119.468 119.800 0.030 0.000 2.050 88 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 88 Q C 2.265 178.306 176.000 0.068 0.000 0.980 88 Q CA 2.774 58.603 55.803 0.044 0.000 0.840 88 Q CB -0.527 28.227 28.738 0.026 0.000 0.898 88 Q HN 0.498 nan 8.270 nan 0.000 0.424 89 T N -0.670 113.909 114.554 0.042 0.000 2.777 89 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 89 T C 1.489 176.248 174.700 0.098 0.000 1.040 89 T CA 1.473 63.601 62.100 0.047 0.000 1.141 89 T CB -0.158 68.712 68.868 0.003 0.000 0.868 89 T HN 0.419 nan 8.240 nan 0.000 0.444 90 E N 0.300 120.541 120.200 0.069 0.000 2.077 90 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 90 E C 2.302 178.951 176.600 0.081 0.000 0.989 90 E CA 1.203 57.642 56.400 0.067 0.000 0.800 90 E CB -0.230 29.494 29.700 0.040 0.000 0.746 90 E HN 0.495 nan 8.360 nan 0.000 0.452 91 L N -0.050 121.221 121.223 0.080 0.000 2.083 91 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 91 L C 2.517 179.442 176.870 0.090 0.000 1.083 91 L CA 1.065 55.946 54.840 0.068 0.000 0.752 91 L CB -0.464 41.628 42.059 0.055 0.000 0.899 91 L HN 0.211 nan 8.230 nan 0.000 0.433 92 Y N 1.191 121.501 120.300 0.016 0.000 2.181 92 Y HA -0.262 4.287 4.550 -0.000 0.000 0.288 92 Y C 2.488 178.418 175.900 0.050 0.000 1.146 92 Y CA 1.748 59.861 58.100 0.021 0.000 1.164 92 Y CB -0.070 38.394 38.460 0.007 0.000 0.982 92 Y HN 0.199 nan 8.280 nan 0.000 0.515 93 E N -0.332 120.032 120.200 0.273 0.000 2.072 93 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 93 E C 2.144 178.798 176.600 0.089 0.000 0.985 93 E CA 1.206 57.732 56.400 0.209 0.000 0.801 93 E CB -0.119 29.680 29.700 0.165 0.000 0.750 93 E HN 0.401 nan 8.360 nan 0.000 0.452 94 I N 1.770 122.370 120.570 0.050 0.000 2.163 94 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 94 I C 2.140 178.246 176.117 -0.019 0.000 1.085 94 I CA 1.561 62.867 61.300 0.009 0.000 1.347 94 I CB -0.804 37.200 38.000 0.007 0.000 1.044 94 I HN 0.086 nan 8.210 nan 0.000 0.408 95 K N -0.662 119.713 120.400 -0.042 0.000 2.147 95 K HA -0.216 4.104 4.320 -0.000 0.000 0.205 95 K C 2.157 178.721 176.600 -0.059 0.000 1.049 95 K CA 1.139 57.380 56.287 -0.077 0.000 0.936 95 K CB -0.369 32.053 32.500 -0.131 0.000 0.722 95 K HN 0.504 nan 8.250 nan 0.000 0.446 96 H N 1.136 120.087 119.070 -0.199 0.000 2.357 96 H HA -0.089 4.467 4.556 -0.000 0.000 0.301 96 H C 1.914 177.192 175.328 -0.082 0.000 1.082 96 H CA 1.275 57.225 56.048 -0.163 0.000 1.342 96 H CB 0.365 30.047 29.762 -0.133 0.000 1.389 96 H HN 0.241 nan 8.280 nan 0.000 0.511 97 Q N 0.081 119.801 119.800 -0.133 0.000 2.124 97 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 97 Q C 2.390 178.314 176.000 -0.126 0.000 0.977 97 Q CA 1.095 56.786 55.803 -0.187 0.000 0.850 97 Q CB 0.228 28.902 28.738 -0.107 0.000 0.901 97 Q HN 0.498 nan 8.270 nan 0.000 0.429 98 I N 0.770 121.292 120.570 -0.080 0.000 2.252 98 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 98 I C 2.329 178.410 176.117 -0.060 0.000 1.102 98 I CA 1.077 62.338 61.300 -0.065 0.000 1.385 98 I CB -1.040 36.928 38.000 -0.052 0.000 1.064 98 I HN 0.307 nan 8.210 nan 0.000 0.414 99 L N 0.600 121.795 121.223 -0.046 0.000 2.042 99 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 99 L C 2.650 179.500 176.870 -0.034 0.000 1.076 99 L CA 1.506 56.334 54.840 -0.020 0.000 0.749 99 L CB -0.222 41.857 42.059 0.032 0.000 0.893 99 L HN 0.275 nan 8.230 nan 0.000 0.432 100 Q N -0.594 119.154 119.800 -0.087 0.000 2.046 100 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 100 Q C 2.162 178.117 176.000 -0.075 0.000 0.975 100 Q CA 2.352 58.093 55.803 -0.104 0.000 0.836 100 Q CB -0.388 28.225 28.738 -0.208 0.000 0.896 100 Q HN 0.730 nan 8.270 nan 0.000 0.428 101 T N -0.807 113.699 114.554 -0.081 0.000 2.821 101 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 101 T C 1.902 176.569 174.700 -0.054 0.000 1.046 101 T CA 1.129 63.190 62.100 -0.066 0.000 1.139 101 T CB -0.202 68.624 68.868 -0.070 0.000 0.871 101 T HN 0.121 nan 8.240 nan 0.000 0.454 102 M N 1.002 120.571 119.600 -0.051 0.000 2.229 102 M HA 0.130 4.609 4.480 -0.000 0.000 0.264 102 M C 2.817 179.101 176.300 -0.027 0.000 1.063 102 M CA 1.506 56.781 55.300 -0.042 0.000 1.114 102 M CB -0.755 31.821 32.600 -0.040 0.000 1.387 102 M HN 0.525 nan 8.290 nan 0.000 0.420 103 G N 0.084 108.870 108.800 -0.023 0.000 2.402 103 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 103 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 103 G C 1.507 176.400 174.900 -0.011 0.000 1.162 103 G CA 0.620 45.713 45.100 -0.011 0.000 0.777 103 G HN 0.293 nan 8.290 nan 0.000 0.539 104 V N 0.952 120.854 119.914 -0.020 0.000 2.295 104 V HA -0.114 4.005 4.120 -0.000 0.000 0.246 104 V C 2.918 179.004 176.094 -0.013 0.000 1.049 104 V CA 1.435 63.725 62.300 -0.017 0.000 1.024 104 V CB -0.426 31.381 31.823 -0.026 0.000 0.648 104 V HN 0.338 nan 8.190 nan 0.000 0.447 105 L N -0.188 121.023 121.223 -0.020 0.000 2.083 105 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 105 L C 2.707 179.578 176.870 0.002 0.000 1.083 105 L CA 1.816 56.647 54.840 -0.015 0.000 0.752 105 L CB -0.634 41.406 42.059 -0.032 0.000 0.899 105 L HN 0.399 nan 8.230 nan 0.000 0.433 106 S N 0.281 115.983 115.700 0.003 0.000 2.345 106 S HA -0.185 4.285 4.470 -0.000 0.000 0.220 106 S C 1.970 176.580 174.600 0.018 0.000 1.031 106 S CA 1.216 59.426 58.200 0.016 0.000 0.996 106 S CB -0.253 62.955 63.200 0.013 0.000 0.882 106 S HN 0.291 nan 8.310 nan 0.000 0.445 107 L N 1.916 123.146 121.223 0.011 0.000 2.081 107 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 107 L C 2.078 178.955 176.870 0.012 0.000 1.080 107 L CA 1.937 56.784 54.840 0.011 0.000 0.754 107 L CB -0.666 41.396 42.059 0.006 0.000 0.893 107 L HN 0.433 nan 8.230 nan 0.000 0.433 108 Q N -0.577 119.230 119.800 0.011 0.000 2.365 108 Q HA 0.219 4.558 4.340 -0.000 0.000 0.203 108 Q C 1.154 177.168 176.000 0.024 0.000 0.929 108 Q CA 0.475 56.286 55.803 0.013 0.000 0.948 108 Q CB 0.112 28.855 28.738 0.008 0.000 1.043 108 Q HN 0.664 nan 8.270 nan 0.000 0.505 109 G N 1.026 109.846 108.800 0.032 0.000 2.179 109 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 109 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 109 G C 0.765 175.707 174.900 0.070 0.000 1.010 109 G CA 0.624 45.755 45.100 0.051 0.000 0.736 109 G HN 0.382 nan 8.290 nan 0.000 0.513 110 S N -0.649 115.082 115.700 0.052 0.000 2.489 110 S HA 0.371 4.841 4.470 -0.000 0.000 0.228 110 S C 0.972 175.610 174.600 0.064 0.000 0.995 110 S CA 1.488 59.719 58.200 0.053 0.000 0.934 110 S CB -0.174 63.038 63.200 0.020 0.000 0.771 110 S HN 1.123 nan 8.310 nan 0.000 0.522 111 M N -0.931 118.711 119.600 0.068 0.000 2.833 111 M HA 0.550 5.030 4.480 -0.000 0.000 0.270 111 M C -2.321 174.042 176.300 0.103 0.000 1.209 111 M CA -0.841 54.514 55.300 0.092 0.000 0.826 111 M CB 1.405 34.034 32.600 0.048 0.000 1.657 111 M HN -0.205 nan 8.290 nan 0.000 0.492 112 L N 1.438 122.751 121.223 0.149 0.000 2.409 112 L HA 0.612 4.951 4.340 -0.000 0.000 0.272 112 L C -0.790 176.168 176.870 0.146 0.000 0.980 112 L CA -0.658 54.277 54.840 0.158 0.000 0.826 112 L CB 2.254 44.442 42.059 0.215 0.000 1.268 112 L HN 0.930 nan 8.230 nan 0.000 0.407 113 S N 2.600 118.350 115.700 0.083 0.000 2.442 113 S HA 0.694 5.164 4.470 -0.000 0.000 0.297 113 S C -0.750 173.880 174.600 0.050 0.000 1.131 113 S CA -0.442 57.776 58.200 0.030 0.000 1.092 113 S CB 1.083 64.286 63.200 0.004 0.000 0.998 113 S HN 0.305 nan 8.310 nan 0.000 0.478 114 V N 5.674 125.602 119.914 0.024 0.000 2.419 114 V HA 0.657 4.777 4.120 -0.000 0.000 0.287 114 V C 1.056 177.146 176.094 -0.006 0.000 1.017 114 V CA 0.201 62.533 62.300 0.053 0.000 0.844 114 V CB 0.365 32.291 31.823 0.171 0.000 1.011 114 V HN 1.288 nan 8.190 nan 0.000 0.429 115 G N 5.015 113.811 108.800 -0.006 0.000 2.596 115 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.304 115 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.304 115 G C 0.540 175.416 174.900 -0.041 0.000 1.189 115 G CA 0.954 46.041 45.100 -0.021 0.000 0.986 115 G HN 0.797 nan 8.290 nan 0.000 0.548 116 D N 0.895 121.262 120.400 -0.056 0.000 2.340 116 D HA 0.261 4.901 4.640 -0.000 0.000 0.217 116 D C 0.751 176.989 176.300 -0.103 0.000 1.081 116 D CA 0.586 54.547 54.000 -0.065 0.000 0.842 116 D CB 0.006 40.774 40.800 -0.054 0.000 0.934 116 D HN 0.459 nan 8.370 nan 0.000 0.511 117 K N 0.043 120.349 120.400 -0.157 0.000 2.221 117 K HA 0.505 4.825 4.320 -0.000 0.000 0.258 117 K C -1.401 174.977 176.600 -0.369 0.000 0.944 117 K CA -0.792 55.316 56.287 -0.298 0.000 0.823 117 K CB 1.791 34.035 32.500 -0.427 0.000 1.113 117 K HN -0.230 nan 8.250 nan 0.000 0.431 118 V N 5.408 125.120 119.914 -0.336 0.000 2.448 118 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 118 V C -0.937 175.033 176.094 -0.206 0.000 1.025 118 V CA -0.654 61.531 62.300 -0.191 0.000 0.859 118 V CB 0.979 32.795 31.823 -0.011 0.000 0.988 118 V HN 0.633 nan 8.190 nan 0.000 0.431 119 F N 2.703 122.725 119.950 0.120 0.000 2.458 119 F HA 0.764 5.291 4.527 -0.000 0.000 0.330 119 F C 0.527 176.408 175.800 0.134 0.000 1.082 119 F CA -0.248 57.816 58.000 0.107 0.000 0.995 119 F CB 2.146 41.175 39.000 0.049 0.000 1.170 119 F HN 0.474 nan 8.300 nan 0.000 0.478 120 S N 0.984 116.896 115.700 0.354 0.000 2.552 120 S HA 0.579 5.049 4.470 -0.000 0.000 0.272 120 S C -1.209 173.482 174.600 0.152 0.000 1.150 120 S CA -0.502 57.842 58.200 0.239 0.000 0.849 120 S CB 1.893 65.242 63.200 0.250 0.000 1.113 120 S HN 0.754 nan 8.310 nan 0.000 0.458 121 T N 1.355 115.943 114.554 0.056 0.000 2.906 121 T HA 0.501 4.851 4.350 -0.000 0.000 0.295 121 T C 0.285 174.954 174.700 -0.051 0.000 1.061 121 T CA -0.552 61.514 62.100 -0.057 0.000 1.000 121 T CB 0.921 69.633 68.868 -0.261 0.000 1.103 121 T HN 0.725 nan 8.240 nan 0.000 0.486 122 N N 1.375 120.036 118.700 -0.064 0.000 2.280 122 N HA 0.248 4.988 4.740 -0.000 0.000 0.192 122 N C 1.408 176.884 175.510 -0.056 0.000 1.109 122 N CA 0.725 53.757 53.050 -0.030 0.000 0.855 122 N CB 0.030 38.511 38.487 -0.011 0.000 0.974 122 N HN 1.076 nan 8.380 nan 0.000 0.482 123 G N -0.595 108.092 108.800 -0.189 0.000 2.179 123 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.260 123 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.260 123 G C -0.249 174.595 174.900 -0.094 0.000 0.977 123 G CA 0.291 45.272 45.100 -0.199 0.000 0.641 123 G HN 0.505 nan 8.290 nan 0.000 0.533 124 Q N 0.187 119.936 119.800 -0.086 0.000 2.306 124 Q HA 0.550 4.890 4.340 -0.000 0.000 0.241 124 Q C -0.109 175.853 176.000 -0.063 0.000 0.948 124 Q CA 0.257 56.024 55.803 -0.060 0.000 0.886 124 Q CB 1.591 30.297 28.738 -0.054 0.000 1.227 124 Q HN 0.207 nan 8.270 nan 0.000 0.457 125 S N 1.845 117.513 115.700 -0.055 0.000 2.594 125 S HA 0.551 5.021 4.470 -0.000 0.000 0.322 125 S C -0.692 173.875 174.600 -0.056 0.000 1.085 125 S CA -0.604 57.581 58.200 -0.025 0.000 1.116 125 S CB 0.051 63.253 63.200 0.003 0.000 0.979 125 S HN 0.460 nan 8.310 nan 0.000 0.465 126 V N 2.701 122.633 119.914 0.031 0.000 3.156 126 V HA 0.741 4.861 4.120 -0.000 0.000 0.310 126 V C -0.312 175.973 176.094 0.317 0.000 1.234 126 V CA -1.470 60.871 62.300 0.068 0.000 1.065 126 V CB 1.221 33.040 31.823 -0.007 0.000 1.088 126 V HN 0.801 nan 8.190 nan 0.000 0.451 127 N N -0.391 118.539 118.700 0.384 0.000 2.347 127 N HA 0.199 4.939 4.740 -0.000 0.000 0.253 127 N C 0.498 176.196 175.510 0.314 0.000 1.274 127 N CA 0.020 53.337 53.050 0.445 0.000 0.941 127 N CB 0.059 38.757 38.487 0.351 0.000 1.200 127 N HN 0.803 nan 8.380 nan 0.000 0.514 128 F N 0.059 120.010 119.950 0.002 0.000 2.065 128 F HA -0.237 4.289 4.527 -0.000 0.000 0.298 128 F C 1.496 177.248 175.800 -0.081 0.000 1.112 128 F CA 1.961 59.828 58.000 -0.222 0.000 1.212 128 F CB -0.267 38.387 39.000 -0.576 0.000 0.975 128 F HN 0.437 nan 8.300 nan 0.000 0.476 129 D N -0.448 120.042 120.400 0.150 0.000 2.123 129 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 129 D C 2.313 178.587 176.300 -0.044 0.000 0.992 129 D CA 2.018 56.051 54.000 0.054 0.000 0.833 129 D CB -0.719 40.148 40.800 0.112 0.000 0.954 129 D HN 0.322 nan 8.370 nan 0.000 0.455 130 T N 0.856 115.411 114.554 0.000 0.000 2.777 130 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 130 T C 2.240 176.902 174.700 -0.063 0.000 1.040 130 T CA 0.494 62.586 62.100 -0.013 0.000 1.141 130 T CB -0.167 68.715 68.868 0.025 0.000 0.868 130 T HN 0.162 nan 8.240 nan 0.000 0.444 131 I N 0.950 121.467 120.570 -0.088 0.000 2.208 131 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 131 I C 2.624 178.621 176.117 -0.200 0.000 1.097 131 I CA 1.379 62.602 61.300 -0.127 0.000 1.363 131 I CB -0.335 37.589 38.000 -0.126 0.000 1.051 131 I HN 0.194 nan 8.210 nan 0.000 0.413 132 K N 1.186 121.394 120.400 -0.320 0.000 2.063 132 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 132 K C 1.961 178.465 176.600 -0.160 0.000 1.048 132 K CA 1.665 57.773 56.287 -0.300 0.000 0.928 132 K CB 0.006 32.281 32.500 -0.375 0.000 0.713 132 K HN 0.355 nan 8.250 nan 0.000 0.442 133 E N 0.195 120.327 120.200 -0.114 0.000 2.051 133 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 133 E C 2.138 178.707 176.600 -0.052 0.000 0.991 133 E CA 1.679 58.041 56.400 -0.064 0.000 0.799 133 E CB -0.156 29.521 29.700 -0.040 0.000 0.748 133 E HN 0.365 nan 8.360 nan 0.000 0.449 134 M N 0.481 120.048 119.600 -0.055 0.000 2.080 134 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 134 M C 2.586 178.869 176.300 -0.029 0.000 1.068 134 M CA 1.220 56.500 55.300 -0.034 0.000 1.109 134 M CB -0.501 32.078 32.600 -0.034 0.000 1.342 134 M HN 0.248 nan 8.290 nan 0.000 0.405 135 c N 0.347 118.902 118.600 -0.075 0.000 2.432 135 c HA -0.125 4.444 4.570 -0.000 0.000 0.277 135 c C 3.164 177.206 174.090 -0.081 0.000 1.249 135 c CA 1.696 57.960 56.329 -0.108 0.000 1.725 135 c CB -1.397 40.995 42.510 -0.198 0.000 2.028 135 c HN 0.668 nan 8.230 nan 0.000 0.477 136 T N -0.353 114.156 114.554 -0.074 0.000 2.833 136 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 136 T C 1.907 176.607 174.700 -0.000 0.000 1.054 136 T CA 1.292 63.367 62.100 -0.043 0.000 1.135 136 T CB -0.479 68.364 68.868 -0.043 0.000 0.869 136 T HN 0.580 nan 8.240 nan 0.000 0.466 137 R N 1.271 121.773 120.500 0.004 0.000 2.096 137 R HA 0.081 4.420 4.340 -0.000 0.000 0.235 137 R C 2.447 178.778 176.300 0.051 0.000 1.127 137 R CA 1.313 57.425 56.100 0.020 0.000 0.968 137 R CB -0.594 29.714 30.300 0.012 0.000 0.861 137 R HN 0.525 nan 8.270 nan 0.000 0.440 138 A N -0.675 122.201 122.820 0.094 0.000 2.238 138 A HA 0.196 4.516 4.320 -0.000 0.000 0.208 138 A C 1.230 178.973 177.584 0.266 0.000 1.177 138 A CA 0.814 52.959 52.037 0.179 0.000 0.804 138 A CB 0.039 19.216 19.000 0.295 0.000 0.823 138 A HN 0.552 nan 8.150 nan 0.000 0.482 139 G N -2.560 106.347 108.800 0.178 0.000 2.141 139 G HA2 0.037 3.997 3.960 -0.000 0.000 0.231 139 G HA3 0.037 3.997 3.960 -0.000 0.000 0.231 139 G C 0.640 175.649 174.900 0.181 0.000 0.984 139 G CA 0.312 45.512 45.100 0.167 0.000 0.660 139 G HN 1.403 nan 8.290 nan 0.000 0.525 140 G N -0.702 108.108 108.800 0.018 0.000 3.217 140 G HA2 0.711 4.671 3.960 -0.000 0.000 0.213 140 G HA3 0.711 4.671 3.960 -0.000 0.000 0.213 140 G C -0.629 174.077 174.900 -0.323 0.000 1.294 140 G CA -0.254 44.606 45.100 -0.401 0.000 0.987 140 G HN 0.497 nan 8.290 nan 0.000 0.584 141 N N -1.830 116.625 118.700 -0.408 0.000 2.525 141 N HA 0.427 5.167 4.740 -0.000 0.000 0.270 141 N C -1.082 174.281 175.510 -0.245 0.000 1.321 141 N CA -0.719 52.183 53.050 -0.247 0.000 0.797 141 N CB 2.388 40.777 38.487 -0.163 0.000 1.529 141 N HN 0.540 nan 8.380 nan 0.000 0.491 142 I N 1.700 122.159 120.570 -0.185 0.000 2.683 142 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 142 I C 0.120 176.187 176.117 -0.082 0.000 1.175 142 I CA -0.043 61.162 61.300 -0.159 0.000 1.429 142 I CB -0.232 37.640 38.000 -0.213 0.000 1.371 142 I HN 0.628 nan 8.210 nan 0.000 0.569 143 A N 6.758 129.559 122.820 -0.031 0.000 2.498 143 A HA 0.467 4.787 4.320 -0.000 0.000 0.239 143 A C -0.343 177.267 177.584 0.043 0.000 1.068 143 A CA -0.061 52.026 52.037 0.083 0.000 0.766 143 A CB 0.349 19.430 19.000 0.134 0.000 1.003 143 A HN 1.044 nan 8.150 nan 0.000 0.497 144 V N 5.181 125.161 119.914 0.111 0.000 2.655 144 V HA 0.560 4.680 4.120 -0.000 0.000 0.301 144 V C -2.649 173.528 176.094 0.139 0.000 1.082 144 V CA -1.748 60.592 62.300 0.067 0.000 0.899 144 V CB 2.670 34.558 31.823 0.109 0.000 1.014 144 V HN 0.868 nan 8.190 nan 0.000 0.429 145 P HA 0.447 nan 4.420 nan 0.000 0.286 145 P C -0.561 176.902 177.300 0.271 0.000 1.269 145 P CA -0.348 62.865 63.100 0.189 0.000 0.787 145 P CB 1.238 33.062 31.700 0.207 0.000 0.920 146 R N 0.719 121.278 120.500 0.099 0.000 2.476 146 R HA 0.200 4.540 4.340 -0.000 0.000 0.276 146 R C 0.563 176.758 176.300 -0.175 0.000 0.941 146 R CA 0.181 56.338 56.100 0.094 0.000 1.088 146 R CB 0.664 30.982 30.300 0.030 0.000 1.216 146 R HN 0.600 nan 8.270 nan 0.000 0.533 147 T N -4.161 110.121 114.554 -0.453 0.000 2.843 147 T HA 0.319 4.669 4.350 -0.000 0.000 0.302 147 T C -2.572 171.670 174.700 -0.762 0.000 1.232 147 T CA -1.899 59.858 62.100 -0.572 0.000 1.009 147 T CB 2.615 71.356 68.868 -0.212 0.000 1.254 147 T HN -0.358 nan 8.240 nan 0.000 0.504 148 P HA -0.048 nan 4.420 nan 0.000 0.216 148 P C 1.364 178.592 177.300 -0.121 0.000 1.150 148 P CA 1.030 63.977 63.100 -0.255 0.000 0.837 148 P CB 0.188 31.850 31.700 -0.063 0.000 0.786 149 E N -0.030 120.114 120.200 -0.094 0.000 2.077 149 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 149 E C 1.801 178.406 176.600 0.009 0.000 0.989 149 E CA 1.122 57.508 56.400 -0.023 0.000 0.800 149 E CB -0.184 29.512 29.700 -0.007 0.000 0.746 149 E HN 0.296 nan 8.360 nan 0.000 0.452 150 E N -0.037 120.165 120.200 0.004 0.000 2.106 150 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 150 E C 1.926 178.497 176.600 -0.048 0.000 0.984 150 E CA 0.938 57.400 56.400 0.104 0.000 0.806 150 E CB -0.107 29.708 29.700 0.190 0.000 0.750 150 E HN 0.200 nan 8.360 nan 0.000 0.458 151 N N 1.072 119.749 118.700 -0.039 0.000 2.120 151 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 151 N C 1.514 177.031 175.510 0.011 0.000 1.024 151 N CA 1.310 54.392 53.050 0.052 0.000 0.852 151 N CB 0.149 38.768 38.487 0.221 0.000 1.003 151 N HN 0.140 nan 8.380 nan 0.000 0.424 152 E N -0.302 119.903 120.200 0.009 0.000 2.153 152 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 152 E C 1.923 178.513 176.600 -0.017 0.000 0.988 152 E CA 0.958 57.366 56.400 0.013 0.000 0.811 152 E CB -0.153 29.559 29.700 0.021 0.000 0.746 152 E HN 0.494 nan 8.360 nan 0.000 0.466 153 A N 1.377 124.168 122.820 -0.049 0.000 1.873 153 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 153 A C 2.200 179.669 177.584 -0.191 0.000 1.186 153 A CA 1.039 53.034 52.037 -0.070 0.000 0.616 153 A CB -0.548 18.460 19.000 0.013 0.000 0.823 153 A HN 0.123 nan 8.150 nan 0.000 0.442 154 I N -0.139 120.203 120.570 -0.380 0.000 2.286 154 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 154 I C 2.925 178.962 176.117 -0.132 0.000 1.115 154 I CA 0.964 62.043 61.300 -0.368 0.000 1.392 154 I CB -0.349 37.386 38.000 -0.442 0.000 1.065 154 I HN 0.353 nan 8.210 nan 0.000 0.418 155 A N 0.917 123.699 122.820 -0.064 0.000 1.933 155 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 155 A C 2.516 180.119 177.584 0.031 0.000 1.175 155 A CA 2.188 54.233 52.037 0.012 0.000 0.628 155 A CB -0.823 18.204 19.000 0.045 0.000 0.814 155 A HN 0.536 nan 8.150 nan 0.000 0.444 156 S N -0.117 115.595 115.700 0.019 0.000 2.402 156 S HA -0.088 4.381 4.470 -0.000 0.000 0.229 156 S C 1.833 176.475 174.600 0.071 0.000 1.021 156 S CA 1.380 59.605 58.200 0.042 0.000 0.974 156 S CB -0.661 62.561 63.200 0.038 0.000 0.800 156 S HN 0.497 nan 8.310 nan 0.000 0.484 157 I N 1.913 122.522 120.570 0.065 0.000 2.333 157 I HA -0.023 4.147 4.170 -0.000 0.000 0.246 157 I C 3.086 179.313 176.117 0.182 0.000 1.106 157 I CA 0.883 62.266 61.300 0.138 0.000 1.411 157 I CB -0.679 37.359 38.000 0.062 0.000 1.082 157 I HN 0.415 nan 8.210 nan 0.000 0.420 158 A N 1.086 123.967 122.820 0.101 0.000 1.883 158 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 158 A C 2.394 180.070 177.584 0.154 0.000 1.186 158 A CA 2.095 54.207 52.037 0.125 0.000 0.624 158 A CB -0.578 18.483 19.000 0.101 0.000 0.822 158 A HN 0.350 nan 8.150 nan 0.000 0.444 159 K N -0.068 120.403 120.400 0.119 0.000 2.026 159 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 159 K C 2.197 178.845 176.600 0.079 0.000 1.048 159 K CA 1.871 58.214 56.287 0.094 0.000 0.929 159 K CB -0.228 32.314 32.500 0.070 0.000 0.713 159 K HN 0.445 nan 8.250 nan 0.000 0.439 160 K N -0.405 120.048 120.400 0.089 0.000 2.044 160 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 160 K C 1.291 177.836 176.600 -0.091 0.000 1.049 160 K CA 1.767 58.058 56.287 0.006 0.000 0.927 160 K CB -0.133 32.392 32.500 0.042 0.000 0.713 160 K HN 0.236 nan 8.250 nan 0.000 0.443 161 Y N 0.411 120.723 120.300 0.020 0.000 2.468 161 Y HA 0.120 4.670 4.550 -0.000 0.000 0.268 161 Y C 0.163 176.070 175.900 0.012 0.000 1.177 161 Y CA 0.003 58.112 58.100 0.015 0.000 1.265 161 Y CB -0.140 38.329 38.460 0.015 0.000 1.103 161 Y HN 0.237 nan 8.280 nan 0.000 0.522 162 N N 2.110 120.886 118.700 0.127 0.000 2.686 162 N HA -0.296 4.444 4.740 -0.000 0.000 0.261 162 N C -0.924 174.631 175.510 0.075 0.000 1.001 162 N CA 0.949 54.050 53.050 0.084 0.000 0.764 162 N CB -1.062 37.447 38.487 0.035 0.000 0.898 162 N HN 0.675 nan 8.380 nan 0.000 0.544 163 N N -0.141 118.628 118.700 0.115 0.000 2.504 163 N HA 0.195 4.934 4.740 -0.000 0.000 0.268 163 N C -1.016 174.604 175.510 0.183 0.000 1.184 163 N CA -0.705 52.379 53.050 0.058 0.000 0.875 163 N CB 0.884 39.397 38.487 0.043 0.000 1.630 163 N HN 0.127 nan 8.380 nan 0.000 0.486 164 Y N 0.480 120.783 120.300 0.004 0.000 2.357 164 Y HA 0.275 4.825 4.550 -0.000 0.000 0.340 164 Y C 0.277 176.123 175.900 -0.090 0.000 1.260 164 Y CA -0.733 57.357 58.100 -0.018 0.000 1.425 164 Y CB 1.013 39.456 38.460 -0.029 0.000 1.326 164 Y HN 0.074 nan 8.280 nan 0.000 0.580 165 V N 2.471 122.420 119.914 0.059 0.000 2.487 165 V HA 0.154 4.273 4.120 -0.000 0.000 0.298 165 V C -0.834 175.241 176.094 -0.032 0.000 1.028 165 V CA -1.158 61.129 62.300 -0.023 0.000 0.860 165 V CB 1.060 32.860 31.823 -0.039 0.000 0.991 165 V HN 0.462 nan 8.190 nan 0.000 0.427 166 Y N 4.660 124.968 120.300 0.013 0.000 2.425 166 Y HA 0.438 4.987 4.550 -0.000 0.000 0.331 166 Y C 0.418 176.292 175.900 -0.043 0.000 1.157 166 Y CA -0.284 57.834 58.100 0.031 0.000 1.372 166 Y CB 0.660 39.215 38.460 0.158 0.000 1.253 166 Y HN 0.440 nan 8.280 nan 0.000 0.536 167 L N 1.551 122.828 121.223 0.090 0.000 2.358 167 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 167 L C 1.029 177.922 176.870 0.039 0.000 1.032 167 L CA -1.140 53.651 54.840 -0.082 0.000 0.805 167 L CB 1.155 42.971 42.059 -0.405 0.000 1.253 167 L HN 0.773 nan 8.230 nan 0.000 0.452 168 G N 2.571 111.380 108.800 0.015 0.000 3.102 168 G HA2 0.419 4.379 3.960 -0.000 0.000 0.264 168 G HA3 0.419 4.379 3.960 -0.000 0.000 0.264 168 G C -0.154 174.828 174.900 0.136 0.000 0.788 168 G CA -0.125 45.038 45.100 0.104 0.000 2.029 168 G HN 0.527 nan 8.290 nan 0.000 0.608 169 M N 0.141 119.797 119.600 0.094 0.000 2.603 169 M HA 0.737 5.217 4.480 -0.000 0.000 0.275 169 M C -1.324 174.934 176.300 -0.070 0.000 1.226 169 M CA -1.169 54.124 55.300 -0.012 0.000 0.870 169 M CB 2.097 34.639 32.600 -0.098 0.000 1.716 169 M HN 0.067 nan 8.290 nan 0.000 0.482 170 I N -2.185 118.247 120.570 -0.231 0.000 2.894 170 I HA 0.640 4.810 4.170 -0.000 0.000 0.302 170 I C -0.914 174.965 176.117 -0.396 0.000 1.188 170 I CA -0.796 60.336 61.300 -0.280 0.000 1.014 170 I CB 2.286 40.067 38.000 -0.365 0.000 1.242 170 I HN 0.940 nan 8.210 nan 0.000 0.430 171 E N 2.320 122.276 120.200 -0.405 0.000 2.373 171 E HA 0.088 4.438 4.350 -0.000 0.000 0.267 171 E C -0.720 175.698 176.600 -0.304 0.000 1.032 171 E CA -0.283 55.621 56.400 -0.828 0.000 0.889 171 E CB 0.783 29.962 29.700 -0.869 0.000 0.984 171 E HN 0.517 nan 8.360 nan 0.000 0.425 172 D N 2.175 122.440 120.400 -0.224 0.000 2.380 172 D HA -0.033 4.607 4.640 -0.000 0.000 0.254 172 D C 0.962 177.206 176.300 -0.094 0.000 1.288 172 D CA 0.071 54.064 54.000 -0.012 0.000 1.008 172 D CB 0.478 41.263 40.800 -0.025 0.000 1.099 172 D HN 0.480 nan 8.370 nan 0.000 0.537 173 Q N -0.858 118.900 119.800 -0.070 0.000 2.230 173 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 173 Q C 0.056 176.008 176.000 -0.081 0.000 0.963 173 Q CA 0.806 56.566 55.803 -0.071 0.000 0.866 173 Q CB 0.113 28.817 28.738 -0.057 0.000 0.931 173 Q HN 0.309 nan 8.270 nan 0.000 0.452 174 T N 3.451 117.956 114.554 -0.081 0.000 2.723 174 T HA 0.217 4.567 4.350 -0.000 0.000 0.297 174 T C -2.440 172.193 174.700 -0.111 0.000 0.925 174 T CA -1.310 60.745 62.100 -0.076 0.000 1.030 174 T CB 0.944 69.780 68.868 -0.053 0.000 0.905 174 T HN -0.040 nan 8.240 nan 0.000 0.502 175 P HA 0.121 nan 4.420 nan 0.000 0.263 175 P C 1.135 178.368 177.300 -0.112 0.000 1.175 175 P CA 1.074 64.097 63.100 -0.129 0.000 0.761 175 P CB 0.294 31.943 31.700 -0.084 0.000 0.794 176 G N 1.662 110.386 108.800 -0.127 0.000 2.241 176 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.244 176 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.244 176 G C -0.227 174.727 174.900 0.089 0.000 0.998 176 G CA -0.232 44.862 45.100 -0.010 0.000 0.621 176 G HN 0.546 nan 8.290 nan 0.000 0.519 177 D N 0.380 120.742 120.400 -0.064 0.000 2.168 177 D HA 0.692 5.332 4.640 -0.000 0.000 0.246 177 D C -0.345 175.881 176.300 -0.123 0.000 1.050 177 D CA 0.044 54.074 54.000 0.049 0.000 0.857 177 D CB 1.286 42.095 40.800 0.014 0.000 1.169 177 D HN 0.070 nan 8.370 nan 0.000 0.453 178 F N 1.081 121.095 119.950 0.106 0.000 2.579 178 F HA 0.361 4.887 4.527 -0.000 0.000 0.324 178 F C 0.645 176.447 175.800 0.002 0.000 1.058 178 F CA -0.804 57.223 58.000 0.045 0.000 0.944 178 F CB 1.691 40.742 39.000 0.085 0.000 1.245 178 F HN 0.271 nan 8.300 nan 0.000 0.477 179 H N -0.996 118.113 119.070 0.066 0.000 2.895 179 H HA 0.417 4.972 4.556 -0.000 0.000 0.373 179 H C -1.595 173.697 175.328 -0.059 0.000 1.174 179 H CA -1.015 54.996 56.048 -0.061 0.000 1.144 179 H CB 0.680 30.442 29.762 0.001 0.000 1.793 179 H HN 0.576 nan 8.280 nan 0.000 0.551 180 Y N 0.546 120.964 120.300 0.197 0.000 2.335 180 Y HA -0.060 4.490 4.550 -0.000 0.000 0.348 180 Y C 1.692 177.695 175.900 0.172 0.000 1.280 180 Y CA -0.694 57.480 58.100 0.123 0.000 1.504 180 Y CB 0.577 39.105 38.460 0.114 0.000 1.366 180 Y HN 0.375 nan 8.280 nan 0.000 0.621 181 L N 1.040 122.440 121.223 0.295 0.000 2.265 181 L HA -0.181 4.158 4.340 -0.000 0.000 0.215 181 L C 1.736 178.738 176.870 0.220 0.000 1.117 181 L CA 1.456 56.438 54.840 0.238 0.000 0.782 181 L CB -0.891 41.272 42.059 0.173 0.000 0.914 181 L HN 0.709 nan 8.230 nan 0.000 0.441 182 D N -1.749 118.779 120.400 0.213 0.000 2.349 182 D HA 0.091 4.731 4.640 -0.000 0.000 0.224 182 D C 1.676 178.065 176.300 0.149 0.000 1.029 182 D CA 0.860 54.948 54.000 0.147 0.000 0.879 182 D CB 0.065 40.929 40.800 0.107 0.000 0.906 182 D HN 0.246 nan 8.370 nan 0.000 0.528 183 G N -0.305 108.627 108.800 0.219 0.000 2.254 183 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.225 183 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.225 183 G C 0.568 175.547 174.900 0.132 0.000 1.003 183 G CA 0.133 45.298 45.100 0.108 0.000 0.622 183 G HN 0.821 nan 8.290 nan 0.000 0.507 184 A N 0.734 123.690 122.820 0.227 0.000 2.445 184 A HA 0.639 4.959 4.320 -0.000 0.000 0.242 184 A C 0.920 178.659 177.584 0.258 0.000 1.075 184 A CA 1.084 53.270 52.037 0.250 0.000 0.777 184 A CB 0.301 19.488 19.000 0.312 0.000 1.013 184 A HN 1.145 nan 8.150 nan 0.000 0.493 185 S N 0.550 116.352 115.700 0.171 0.000 2.549 185 S HA 0.264 4.734 4.470 -0.000 0.000 0.283 185 S C 0.380 174.986 174.600 0.011 0.000 1.320 185 S CA -0.586 57.674 58.200 0.099 0.000 1.058 185 S CB 0.611 63.871 63.200 0.100 0.000 0.882 185 S HN 0.557 nan 8.310 nan 0.000 0.498 186 V N 4.079 123.870 119.914 -0.205 0.000 2.673 186 V HA 0.050 4.169 4.120 -0.000 0.000 0.303 186 V C 1.271 177.407 176.094 0.070 0.000 1.046 186 V CA 0.576 62.653 62.300 -0.371 0.000 1.126 186 V CB 0.787 32.468 31.823 -0.237 0.000 0.934 186 V HN 1.127 nan 8.190 nan 0.000 0.487 187 S N 4.247 120.104 115.700 0.261 0.000 2.612 187 S HA 0.109 4.579 4.470 -0.000 0.000 0.193 187 S C 0.561 175.285 174.600 0.208 0.000 0.898 187 S CA -0.044 58.301 58.200 0.241 0.000 0.872 187 S CB -0.344 63.022 63.200 0.277 0.000 0.843 187 S HN 0.606 nan 8.310 nan 0.000 0.611 188 Y N 4.380 124.783 120.300 0.171 0.000 2.610 188 Y HA 0.426 4.976 4.550 -0.000 0.000 0.332 188 Y C 0.102 175.993 175.900 -0.015 0.000 1.201 188 Y CA 0.527 58.671 58.100 0.074 0.000 1.465 188 Y CB 0.319 38.846 38.460 0.111 0.000 1.283 188 Y HN 0.615 nan 8.280 nan 0.000 0.563 189 T N 2.292 116.142 114.554 -1.174 0.000 2.883 189 T HA 0.376 4.726 4.350 -0.000 0.000 0.301 189 T C -0.964 172.512 174.700 -2.041 0.000 1.158 189 T CA -1.108 59.979 62.100 -1.687 0.000 1.007 189 T CB 1.699 69.995 68.868 -0.954 0.000 1.186 189 T HN 0.609 nan 8.240 nan 0.000 0.499 190 N N 0.131 117.264 118.700 -2.610 0.000 2.636 190 N HA 0.258 4.998 4.740 -0.000 0.000 0.287 190 N C -1.612 173.166 175.510 -1.220 0.000 1.817 190 N CA -0.637 51.473 53.050 -1.566 0.000 0.842 190 N CB 0.232 38.022 38.487 -1.162 0.000 1.353 190 N HN 0.726 nan 8.380 nan 0.000 0.500 191 W N 0.896 121.748 121.300 -0.747 0.000 2.193 191 W HA 0.134 4.794 4.660 -0.000 0.000 0.338 191 W C 0.732 177.155 176.519 -0.160 0.000 1.310 191 W CA -0.398 56.752 57.345 -0.324 0.000 1.243 191 W CB 0.267 29.593 29.460 -0.224 0.000 1.165 191 W HN 0.183 nan 8.180 nan 0.000 0.566 192 Y N 5.009 125.408 120.300 0.164 0.000 2.480 192 Y HA 0.154 4.703 4.550 -0.000 0.000 0.338 192 Y C -1.748 174.219 175.900 0.111 0.000 1.220 192 Y CA -2.464 55.719 58.100 0.138 0.000 1.430 192 Y CB -0.021 38.592 38.460 0.255 0.000 1.311 192 Y HN 0.188 nan 8.280 nan 0.000 0.575 193 P HA 0.057 nan 4.420 nan 0.000 0.260 193 P C 0.390 177.640 177.300 -0.083 0.000 1.172 193 P CA 2.346 65.270 63.100 -0.294 0.000 0.760 193 P CB 0.261 31.710 31.700 -0.418 0.000 0.773 194 G N 1.764 110.538 108.800 -0.043 0.000 2.258 194 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.233 194 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.233 194 G C 0.113 174.994 174.900 -0.031 0.000 1.006 194 G CA -0.361 44.733 45.100 -0.010 0.000 0.620 194 G HN 0.506 nan 8.290 nan 0.000 0.511 195 E N 1.940 122.136 120.200 -0.007 0.000 2.319 195 E HA 0.496 4.846 4.350 -0.000 0.000 0.268 195 E C -2.262 174.001 176.600 -0.562 0.000 1.050 195 E CA -1.694 54.624 56.400 -0.136 0.000 0.878 195 E CB 1.479 31.250 29.700 0.118 0.000 1.066 195 E HN 0.342 nan 8.360 nan 0.000 0.406 196 P HA 0.304 nan 4.420 nan 0.000 0.286 196 P C -0.426 176.700 177.300 -0.291 0.000 1.261 196 P CA -0.398 62.282 63.100 -0.701 0.000 0.821 196 P CB 0.803 31.897 31.700 -1.010 0.000 1.013 197 R N 0.758 121.180 120.500 -0.130 0.000 2.569 197 R HA 0.349 4.689 4.340 -0.000 0.000 0.429 197 R C 0.857 177.146 176.300 -0.020 0.000 0.994 197 R CA -0.454 55.606 56.100 -0.066 0.000 1.089 197 R CB -0.590 29.683 30.300 -0.046 0.000 1.420 197 R HN 0.440 nan 8.270 nan 0.000 0.615 198 G N 0.768 109.568 108.800 0.000 0.000 2.920 198 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.208 198 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.208 198 G C 0.448 175.347 174.900 -0.001 0.000 1.159 198 G CA -0.097 45.014 45.100 0.018 0.000 0.784 198 G HN 0.332 nan 8.290 nan 0.000 0.535 199 Q N -1.594 118.195 119.800 -0.018 0.000 2.481 199 Q HA -0.240 4.100 4.340 -0.000 0.000 0.258 199 Q C 1.524 177.501 176.000 -0.039 0.000 0.961 199 Q CA 1.417 57.202 55.803 -0.029 0.000 1.121 199 Q CB -2.134 26.591 28.738 -0.021 0.000 1.503 199 Q HN 1.429 nan 8.270 nan 0.000 0.544 200 G N -0.799 107.973 108.800 -0.048 0.000 2.175 200 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.244 200 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.244 200 G C 0.737 175.607 174.900 -0.050 0.000 0.982 200 G CA 0.521 45.578 45.100 -0.071 0.000 0.641 200 G HN 0.378 nan 8.290 nan 0.000 0.527 201 K N 0.235 120.620 120.400 -0.024 0.000 2.393 201 K HA 0.168 4.488 4.320 -0.000 0.000 0.193 201 K C 0.337 176.936 176.600 -0.000 0.000 1.026 201 K CA 0.487 56.765 56.287 -0.014 0.000 1.064 201 K CB 0.360 32.857 32.500 -0.005 0.000 0.833 201 K HN 0.484 nan 8.250 nan 0.000 0.521 202 E N 1.425 121.636 120.200 0.017 0.000 2.593 202 E HA 0.048 4.398 4.350 -0.000 0.000 0.232 202 E C -0.113 176.533 176.600 0.077 0.000 1.026 202 E CA -0.198 56.234 56.400 0.053 0.000 0.772 202 E CB 1.058 30.813 29.700 0.091 0.000 1.310 202 E HN 0.158 nan 8.360 nan 0.000 0.413 203 K N -0.464 119.933 120.400 -0.005 0.000 2.432 203 K HA 0.113 4.433 4.320 -0.000 0.000 0.196 203 K C 0.557 177.167 176.600 0.017 0.000 1.038 203 K CA 0.110 56.369 56.287 -0.046 0.000 0.986 203 K CB 0.180 32.593 32.500 -0.145 0.000 0.782 203 K HN 0.169 nan 8.250 nan 0.000 0.485 204 c N 0.973 119.562 118.600 -0.019 0.000 2.325 204 c HA 0.557 5.126 4.570 -0.000 0.000 0.370 204 c C -0.082 174.077 174.090 0.116 0.000 1.217 204 c CA -0.777 55.494 56.329 -0.097 0.000 2.254 204 c CB 1.456 43.759 42.510 -0.346 0.000 2.282 204 c HN 0.207 nan 8.230 nan 0.000 0.564 205 V N 1.926 121.877 119.914 0.062 0.000 2.577 205 V HA 0.424 4.544 4.120 -0.000 0.000 0.303 205 V C -0.378 175.731 176.094 0.024 0.000 1.042 205 V CA -0.404 61.887 62.300 -0.016 0.000 0.872 205 V CB 1.533 33.170 31.823 -0.310 0.000 0.998 205 V HN 0.986 nan 8.190 nan 0.000 0.423 206 E N 4.956 125.134 120.200 -0.038 0.000 2.207 206 E HA 0.726 5.076 4.350 -0.000 0.000 0.270 206 E C -0.809 175.591 176.600 -0.334 0.000 0.927 206 E CA -0.982 55.344 56.400 -0.122 0.000 0.799 206 E CB 2.771 32.401 29.700 -0.116 0.000 1.172 206 E HN 0.606 nan 8.360 nan 0.000 0.404 207 M N 3.561 122.988 119.600 -0.288 0.000 2.205 207 M HA 0.305 4.785 4.480 -0.000 0.000 0.344 207 M C -1.513 174.651 176.300 -0.228 0.000 1.085 207 M CA -0.562 54.585 55.300 -0.255 0.000 1.001 207 M CB 0.820 33.328 32.600 -0.155 0.000 1.626 207 M HN 0.664 nan 8.290 nan 0.000 0.442 208 Y N 1.371 121.504 120.300 -0.278 0.000 2.296 208 Y HA 0.041 4.591 4.550 -0.000 0.000 0.343 208 Y C 1.944 177.791 175.900 -0.088 0.000 1.292 208 Y CA -0.217 57.627 58.100 -0.427 0.000 1.490 208 Y CB 0.850 39.096 38.460 -0.358 0.000 1.359 208 Y HN 0.765 nan 8.280 nan 0.000 0.599 209 T N -3.309 111.367 114.554 0.203 0.000 3.007 209 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 209 T C 0.788 175.564 174.700 0.126 0.000 1.107 209 T CA 1.275 63.474 62.100 0.166 0.000 1.118 209 T CB -0.384 68.582 68.868 0.165 0.000 0.889 209 T HN 0.721 nan 8.240 nan 0.000 0.506 210 D N 0.645 121.127 120.400 0.136 0.000 2.340 210 D HA 0.249 4.889 4.640 -0.000 0.000 0.220 210 D C 1.654 178.033 176.300 0.132 0.000 1.039 210 D CA 0.469 54.543 54.000 0.123 0.000 0.866 210 D CB -0.682 40.196 40.800 0.130 0.000 0.913 210 D HN 0.558 nan 8.370 nan 0.000 0.523 211 G N 0.086 108.973 108.800 0.144 0.000 2.217 211 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 211 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 211 G C 0.561 175.582 174.900 0.202 0.000 0.990 211 G CA 0.495 45.686 45.100 0.151 0.000 0.627 211 G HN 0.782 nan 8.290 nan 0.000 0.522 212 T N -1.368 113.308 114.554 0.202 0.000 2.868 212 T HA 0.549 4.899 4.350 -0.000 0.000 0.292 212 T C 0.180 174.994 174.700 0.189 0.000 1.028 212 T CA -0.133 62.068 62.100 0.169 0.000 1.059 212 T CB 1.461 70.528 68.868 0.331 0.000 0.991 212 T HN 0.427 nan 8.240 nan 0.000 0.531 213 W N 0.992 122.161 121.300 -0.217 0.000 2.578 213 W HA 0.659 5.318 4.660 -0.000 0.000 0.353 213 W C 0.105 176.507 176.519 -0.195 0.000 1.088 213 W CA -1.182 55.940 57.345 -0.373 0.000 1.235 213 W CB 0.376 29.441 29.460 -0.659 0.000 1.362 213 W HN 0.821 nan 8.180 nan 0.000 0.592 214 N N 1.467 120.147 118.700 -0.034 0.000 2.425 214 N HA 0.123 4.863 4.740 -0.000 0.000 0.289 214 N C -1.423 174.181 175.510 0.157 0.000 1.074 214 N CA -0.416 52.648 53.050 0.024 0.000 0.905 214 N CB 1.216 39.471 38.487 -0.386 0.000 1.586 214 N HN 0.346 nan 8.380 nan 0.000 0.490 215 D N 1.689 122.232 120.400 0.237 0.000 2.350 215 D HA 0.372 5.012 4.640 -0.000 0.000 0.249 215 D C -0.088 176.308 176.300 0.160 0.000 1.119 215 D CA -0.020 54.108 54.000 0.213 0.000 0.886 215 D CB 1.592 42.539 40.800 0.245 0.000 1.195 215 D HN 0.504 nan 8.370 nan 0.000 0.437 216 R N 0.562 121.166 120.500 0.174 0.000 2.752 216 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 216 R C -0.313 176.078 176.300 0.152 0.000 1.026 216 R CA -0.514 55.684 56.100 0.164 0.000 0.901 216 R CB 1.175 31.591 30.300 0.194 0.000 1.243 216 R HN 0.551 nan 8.270 nan 0.000 0.463 217 G N -0.084 108.794 108.800 0.130 0.000 2.664 217 G HA2 0.142 4.102 3.960 -0.000 0.000 0.242 217 G HA3 0.142 4.102 3.960 -0.000 0.000 0.242 217 G C 0.183 175.156 174.900 0.121 0.000 1.225 217 G CA -0.200 44.950 45.100 0.084 0.000 0.849 217 G HN 0.712 nan 8.290 nan 0.000 0.581 218 c N 0.292 118.887 118.600 -0.008 0.000 2.791 218 c HA 0.231 4.801 4.570 -0.000 0.000 0.270 218 c C 2.054 176.179 174.090 0.058 0.000 1.257 218 c CA -0.300 55.947 56.329 -0.138 0.000 1.699 218 c CB -1.413 40.903 42.510 -0.323 0.000 1.904 218 c HN 0.572 nan 8.230 nan 0.000 0.603 219 L N 0.237 121.534 121.223 0.123 0.000 2.607 219 L HA 0.096 4.436 4.340 -0.000 0.000 0.228 219 L C 0.851 177.771 176.870 0.084 0.000 1.123 219 L CA 0.400 55.307 54.840 0.112 0.000 0.890 219 L CB -0.444 41.638 42.059 0.038 0.000 1.103 219 L HN 0.361 nan 8.230 nan 0.000 0.468 220 Q N -0.001 119.914 119.800 0.192 0.000 2.396 220 Q HA 0.217 4.556 4.340 -0.000 0.000 0.221 220 Q C -0.703 175.374 176.000 0.129 0.000 1.025 220 Q CA -0.057 55.749 55.803 0.004 0.000 0.946 220 Q CB 0.607 29.357 28.738 0.020 0.000 1.224 220 Q HN 0.189 nan 8.270 nan 0.000 0.539 221 Y N 1.028 121.358 120.300 0.049 0.000 2.404 221 Y HA 0.325 4.875 4.550 -0.000 0.000 0.344 221 Y C 0.687 176.548 175.900 -0.066 0.000 0.970 221 Y CA -0.760 57.356 58.100 0.027 0.000 1.180 221 Y CB 0.892 39.358 38.460 0.010 0.000 1.138 221 Y HN 0.088 nan 8.280 nan 0.000 0.510 222 R N 2.427 122.982 120.500 0.091 0.000 2.807 222 R HA 0.334 4.674 4.340 -0.000 0.000 0.276 222 R C -1.183 175.117 176.300 0.000 0.000 0.979 222 R CA -1.566 54.491 56.100 -0.072 0.000 0.928 222 R CB 2.324 32.367 30.300 -0.427 0.000 1.191 222 R HN 0.594 nan 8.270 nan 0.000 0.471 223 L N 1.768 122.975 121.223 -0.027 0.000 2.540 223 L HA 0.128 4.468 4.340 -0.000 0.000 0.276 223 L C -0.135 176.704 176.870 -0.051 0.000 1.212 223 L CA 0.418 55.223 54.840 -0.059 0.000 0.893 223 L CB 0.421 42.429 42.059 -0.085 0.000 1.138 223 L HN 0.764 nan 8.230 nan 0.000 0.491 224 A N 6.122 128.900 122.820 -0.070 0.000 2.343 224 A HA 0.563 4.883 4.320 -0.000 0.000 0.305 224 A C -0.585 176.953 177.584 -0.077 0.000 1.308 224 A CA -0.455 51.549 52.037 -0.054 0.000 0.949 224 A CB -0.129 18.840 19.000 -0.051 0.000 1.148 224 A HN 0.539 nan 8.150 nan 0.000 0.545 225 V N 2.988 122.868 119.914 -0.058 0.000 2.448 225 V HA 0.338 4.458 4.120 -0.000 0.000 0.295 225 V C -0.035 176.047 176.094 -0.019 0.000 1.025 225 V CA -0.609 61.670 62.300 -0.036 0.000 0.859 225 V CB 1.049 32.840 31.823 -0.053 0.000 0.988 225 V HN 0.992 nan 8.190 nan 0.000 0.431 226 c N 3.851 122.451 118.600 0.000 0.000 2.470 226 c HA 0.798 5.368 4.570 -0.000 0.000 0.341 226 c C 0.069 174.087 174.090 -0.121 0.000 1.190 226 c CA -0.795 55.447 56.329 -0.144 0.000 1.904 226 c CB 1.297 43.618 42.510 -0.314 0.000 2.354 226 c HN 1.013 nan 8.230 nan 0.000 0.509 227 E N 0.506 120.488 120.200 -0.363 0.000 2.266 227 E HA 0.789 5.139 4.350 -0.000 0.000 0.268 227 E C -1.694 174.523 176.600 -0.638 0.000 0.879 227 E CA -0.363 55.831 56.400 -0.343 0.000 0.762 227 E CB 1.404 30.982 29.700 -0.203 0.000 1.199 227 E HN 0.512 nan 8.360 nan 0.000 0.422 228 F N 0.000 119.848 119.950 -0.169 0.000 2.286 228 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 228 F CA 0.000 57.926 58.000 -0.124 0.000 1.383 228 F CB 0.000 38.944 39.000 -0.094 0.000 1.145 228 F HN 0.000 nan 8.300 nan 0.000 0.574