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 1ocn_1_A DATA FIRST_RESID 91 DATA SEQUENCE GNPFEGVQLW ANNYYRSEVH TLAIPQITDP ALRAAASAVA EVPSFQWLDR DATA SEQUENCE NVTVDTLLVQ TLSEIREANQ AGANPQYAAQ IVVYDLPDRD cAAAASNGEW DATA SEQUENCE AIANNGVNNY KAYINRIREI LISFSDVRTI LVIEPDSLAN MVTNMNVPKc DATA SEQUENCE SGAASTYREL TIYALKQLDL PHVAMYMDAG HAGWLGWPAN IQPAAELFAK DATA SEQUENCE IYEDAGKPRA VRGLATNVAN YNAWSVSSPP PYTSPNPNYD EKHYIEAFRP DATA SEQUENCE LLEARGFPAQ FIVDQGRSGK QPTGQKEWGH WcNAIGTGFG MRPTANTGHQ DATA SEQUENCE YVDAFVWVKP GGECDGTSDT TAARYAYHcG LEDALKPAPE AGQWFNEYFI DATA SEQUENCE QLLRNANPPF 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 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.709 3.960 -0.419 0.000 0.244 91 G C 0.000 174.935 174.900 0.058 0.000 0.946 91 G CA 0.000 45.122 45.100 0.037 0.000 0.502 92 N N 2.805 121.554 118.700 0.081 0.000 2.431 92 N HA 0.234 4.723 4.740 -0.419 0.000 0.265 92 N C -0.818 174.779 175.510 0.146 0.000 1.184 92 N CA -2.000 51.134 53.050 0.141 0.000 0.943 92 N CB 1.927 40.494 38.487 0.133 0.000 1.080 92 N HN 0.185 nan 8.380 nan 0.000 0.477 93 P HA -0.026 nan 4.420 nan 0.000 0.233 93 P C 0.629 177.891 177.300 -0.063 0.000 1.167 93 P CA 0.803 63.920 63.100 0.028 0.000 0.770 93 P CB -0.016 31.672 31.700 -0.020 0.000 0.837 94 F N 0.352 120.339 119.950 0.062 0.000 2.780 94 F HA 0.138 4.413 4.527 -0.420 0.000 0.299 94 F C 1.374 177.182 175.800 0.013 0.000 1.146 94 F CA -0.019 58.001 58.000 0.033 0.000 1.428 94 F CB -0.346 38.664 39.000 0.017 0.000 1.115 94 F HN -0.059 nan 8.300 nan 0.000 0.583 95 E N 0.012 120.306 120.200 0.157 0.000 2.289 95 E HA 0.378 4.476 4.350 -0.419 0.000 0.278 95 E C 1.075 177.702 176.600 0.045 0.000 1.032 95 E CA 0.505 56.957 56.400 0.085 0.000 0.854 95 E CB 0.580 30.319 29.700 0.065 0.000 1.046 95 E HN 0.350 nan 8.360 nan 0.000 0.409 96 G N 2.461 111.277 108.800 0.028 0.000 2.159 96 G HA2 -0.247 3.461 3.960 -0.419 0.000 0.256 96 G HA3 -0.247 3.461 3.960 -0.419 0.000 0.256 96 G C -0.044 174.851 174.900 -0.008 0.000 0.977 96 G CA 0.279 45.382 45.100 0.006 0.000 0.652 96 G HN 0.906 nan 8.290 nan 0.000 0.531 97 V N -2.615 117.297 119.914 -0.002 0.000 3.102 97 V HA 0.926 4.795 4.120 -0.419 0.000 0.312 97 V C -0.164 175.921 176.094 -0.016 0.000 1.135 97 V CA -0.419 61.868 62.300 -0.021 0.000 1.022 97 V CB 1.807 33.618 31.823 -0.020 0.000 1.056 97 V HN 0.873 nan 8.190 nan 0.000 0.436 98 Q N 1.846 121.610 119.800 -0.059 0.000 2.241 98 Q HA 0.768 4.856 4.340 -0.419 0.000 0.262 98 Q C -1.348 174.734 176.000 0.138 0.000 1.014 98 Q CA -0.972 54.820 55.803 -0.017 0.000 0.885 98 Q CB 2.479 31.129 28.738 -0.146 0.000 1.311 98 Q HN 0.754 nan 8.270 nan 0.000 0.461 99 L N 1.764 123.107 121.223 0.200 0.000 2.275 99 L HA 0.356 4.445 4.340 -0.419 0.000 0.288 99 L C -0.331 176.763 176.870 0.373 0.000 1.046 99 L CA -0.821 54.160 54.840 0.236 0.000 0.805 99 L CB 0.842 42.985 42.059 0.140 0.000 1.193 99 L HN 0.632 nan 8.230 nan 0.000 0.426 100 W N 4.124 125.506 121.300 0.136 0.000 2.266 100 W HA 0.425 4.833 4.660 -0.422 0.000 0.317 100 W C -0.493 175.989 176.519 -0.062 0.000 1.310 100 W CA -0.827 56.476 57.345 -0.069 0.000 1.207 100 W CB 1.103 30.444 29.460 -0.198 0.000 1.199 100 W HN 0.534 nan 8.180 nan 0.000 0.544 101 A N 5.849 128.310 122.820 -0.598 0.000 2.269 101 A HA 0.235 4.303 4.320 -0.419 0.000 0.302 101 A C -0.153 177.015 177.584 -0.694 0.000 1.266 101 A CA -0.571 51.187 52.037 -0.465 0.000 0.894 101 A CB -0.064 18.737 19.000 -0.332 0.000 1.147 101 A HN 0.724 nan 8.150 nan 0.000 0.537 102 N N 2.166 120.758 118.700 -0.181 0.000 2.483 102 N HA 0.112 4.600 4.740 -0.419 0.000 0.269 102 N C 0.341 175.906 175.510 0.091 0.000 1.209 102 N CA -0.621 52.469 53.050 0.068 0.000 0.969 102 N CB 0.581 39.240 38.487 0.285 0.000 1.173 102 N HN 0.428 nan 8.380 nan 0.000 0.475 103 N N -0.481 118.321 118.700 0.171 0.000 2.446 103 N HA -0.111 4.378 4.740 -0.419 0.000 0.179 103 N C 0.754 176.355 175.510 0.152 0.000 1.054 103 N CA 0.401 53.522 53.050 0.119 0.000 0.905 103 N CB -0.368 38.192 38.487 0.123 0.000 0.973 103 N HN 0.641 nan 8.380 nan 0.000 0.448 104 Y N 0.531 120.902 120.300 0.118 0.000 2.114 104 Y HA -0.268 4.039 4.550 -0.406 0.000 0.284 104 Y C 2.416 178.376 175.900 0.100 0.000 1.143 104 Y CA 1.568 59.733 58.100 0.108 0.000 1.135 104 Y CB -0.542 38.013 38.460 0.158 0.000 0.980 104 Y HN 0.000 nan 8.280 nan 0.000 0.499 105 Y N 0.982 121.397 120.300 0.192 0.000 2.200 105 Y HA -0.200 4.098 4.550 -0.420 0.000 0.290 105 Y C 2.828 178.688 175.900 -0.066 0.000 1.137 105 Y CA 2.045 60.199 58.100 0.090 0.000 1.163 105 Y CB -0.483 38.122 38.460 0.241 0.000 0.988 105 Y HN 0.082 nan 8.280 nan 0.000 0.518 106 R N -0.502 120.045 120.500 0.078 0.000 2.091 106 R HA -0.164 3.924 4.340 -0.419 0.000 0.238 106 R C 2.258 178.493 176.300 -0.108 0.000 1.136 106 R CA 1.869 57.968 56.100 -0.001 0.000 0.959 106 R CB -0.413 29.902 30.300 0.026 0.000 0.856 106 R HN 0.286 nan 8.270 nan 0.000 0.437 107 S N 0.528 116.127 115.700 -0.169 0.000 2.383 107 S HA -0.113 4.106 4.470 -0.419 0.000 0.227 107 S C 1.533 175.871 174.600 -0.438 0.000 1.026 107 S CA 1.269 59.330 58.200 -0.232 0.000 0.981 107 S CB -0.097 62.983 63.200 -0.200 0.000 0.818 107 S HN 0.444 nan 8.310 nan 0.000 0.472 108 E N 0.596 120.392 120.200 -0.673 0.000 2.038 108 E HA -0.140 3.958 4.350 -0.419 0.000 0.195 108 E C 2.114 177.946 176.600 -1.280 0.000 1.000 108 E CA 1.446 57.203 56.400 -1.072 0.000 0.803 108 E CB -0.258 28.645 29.700 -1.328 0.000 0.750 108 E HN 0.263 nan 8.360 nan 0.000 0.448 109 V N 1.068 120.296 119.914 -1.144 0.000 2.295 109 V HA -0.241 3.628 4.120 -0.419 0.000 0.246 109 V C 2.154 177.833 176.094 -0.692 0.000 1.049 109 V CA 1.774 63.471 62.300 -1.005 0.000 1.024 109 V CB -0.567 30.807 31.823 -0.748 0.000 0.648 109 V HN 0.356 nan 8.190 nan 0.000 0.447 110 H N 0.197 119.015 119.070 -0.419 0.000 2.428 110 H HA -0.070 4.234 4.556 -0.420 0.000 0.296 110 H C 2.521 177.693 175.328 -0.260 0.000 1.062 110 H CA 2.079 57.967 56.048 -0.267 0.000 1.350 110 H CB -0.031 29.614 29.762 -0.195 0.000 1.403 110 H HN 0.639 nan 8.280 nan 0.000 0.533 111 T N -1.847 112.568 114.554 -0.231 0.000 3.031 111 T HA 0.093 4.191 4.350 -0.419 0.000 0.254 111 T C 2.046 176.594 174.700 -0.254 0.000 1.060 111 T CA 0.182 62.157 62.100 -0.208 0.000 1.135 111 T CB -0.200 68.552 68.868 -0.193 0.000 0.896 111 T HN 0.129 nan 8.240 nan 0.000 0.472 112 L N -0.091 120.878 121.223 -0.424 0.000 2.467 112 L HA 0.553 4.641 4.340 -0.419 0.000 0.213 112 L C 2.996 179.696 176.870 -0.285 0.000 1.053 112 L CA 0.595 55.202 54.840 -0.389 0.000 0.847 112 L CB -0.347 41.345 42.059 -0.611 0.000 1.075 112 L HN 0.313 nan 8.230 nan 0.000 0.479 113 A N 0.565 123.132 122.820 -0.422 0.000 1.881 113 A HA 0.072 4.140 4.320 -0.419 0.000 0.210 113 A C 2.113 179.640 177.584 -0.095 0.000 1.239 113 A CA 0.543 52.472 52.037 -0.179 0.000 0.629 113 A CB -0.482 18.255 19.000 -0.439 0.000 0.906 113 A HN 0.171 nan 8.150 nan 0.000 0.460 114 I N 0.440 120.902 120.570 -0.179 0.000 2.208 114 I HA -0.174 3.745 4.170 -0.419 0.000 0.245 114 I C -0.761 175.332 176.117 -0.041 0.000 1.097 114 I CA 1.378 62.619 61.300 -0.098 0.000 1.363 114 I CB -0.984 36.915 38.000 -0.169 0.000 1.051 114 I HN 0.224 nan 8.210 nan 0.000 0.413 115 P HA -0.146 nan 4.420 nan 0.000 0.222 115 P C 1.103 178.405 177.300 0.004 0.000 1.147 115 P CA 1.032 64.120 63.100 -0.020 0.000 0.790 115 P CB -0.004 31.677 31.700 -0.032 0.000 0.780 116 Q N -0.985 118.825 119.800 0.017 0.000 2.403 116 Q HA 0.176 4.264 4.340 -0.419 0.000 0.203 116 Q C 0.568 176.603 176.000 0.057 0.000 0.932 116 Q CA 0.295 56.125 55.803 0.046 0.000 0.945 116 Q CB 0.244 29.026 28.738 0.075 0.000 1.045 116 Q HN 0.378 nan 8.270 nan 0.000 0.511 117 I N 0.836 121.437 120.570 0.052 0.000 2.406 117 I HA 0.148 4.067 4.170 -0.419 0.000 0.290 117 I C 0.991 177.132 176.117 0.040 0.000 0.999 117 I CA -0.259 61.076 61.300 0.059 0.000 1.124 117 I CB 2.118 40.166 38.000 0.082 0.000 1.289 117 I HN -0.085 nan 8.210 nan 0.000 0.441 118 T N -0.631 113.946 114.554 0.037 0.000 3.000 118 T HA 0.051 4.150 4.350 -0.419 0.000 0.248 118 T C 0.489 175.206 174.700 0.029 0.000 1.034 118 T CA -0.123 61.994 62.100 0.029 0.000 1.060 118 T CB -0.130 68.752 68.868 0.024 0.000 0.983 118 T HN 0.514 nan 8.240 nan 0.000 0.482 119 D N 3.323 123.742 120.400 0.032 0.000 2.434 119 D HA 0.181 4.570 4.640 -0.419 0.000 0.252 119 D C -1.513 174.806 176.300 0.033 0.000 1.185 119 D CA -1.646 52.372 54.000 0.030 0.000 0.886 119 D CB 1.305 42.123 40.800 0.031 0.000 1.148 119 D HN 0.007 nan 8.370 nan 0.000 0.483 120 P HA -0.185 nan 4.420 nan 0.000 0.215 120 P C 0.840 178.163 177.300 0.038 0.000 1.157 120 P CA 1.593 64.712 63.100 0.032 0.000 0.874 120 P CB 0.096 31.813 31.700 0.027 0.000 0.790 121 A N -1.131 121.713 122.820 0.039 0.000 1.930 121 A HA -0.147 3.922 4.320 -0.419 0.000 0.217 121 A C 2.128 179.746 177.584 0.057 0.000 1.175 121 A CA 1.265 53.330 52.037 0.047 0.000 0.627 121 A CB -1.579 17.447 19.000 0.043 0.000 0.815 121 A HN 0.118 nan 8.150 nan 0.000 0.443 122 L N -0.258 120.997 121.223 0.053 0.000 2.093 122 L HA -0.048 4.041 4.340 -0.419 0.000 0.208 122 L C 2.471 179.382 176.870 0.069 0.000 1.085 122 L CA 1.578 56.455 54.840 0.062 0.000 0.755 122 L CB -0.514 41.579 42.059 0.056 0.000 0.904 122 L HN 0.328 nan 8.230 nan 0.000 0.435 123 R N -1.000 119.535 120.500 0.057 0.000 2.081 123 R HA -0.126 3.962 4.340 -0.419 0.000 0.235 123 R C 2.235 178.561 176.300 0.045 0.000 1.131 123 R CA 1.332 57.461 56.100 0.047 0.000 0.960 123 R CB -0.605 29.717 30.300 0.036 0.000 0.856 123 R HN 0.455 nan 8.270 nan 0.000 0.436 124 A N 1.116 123.968 122.820 0.054 0.000 1.898 124 A HA -0.086 3.983 4.320 -0.419 0.000 0.216 124 A C 2.352 179.981 177.584 0.075 0.000 1.181 124 A CA 1.598 53.672 52.037 0.061 0.000 0.620 124 A CB -0.595 18.442 19.000 0.062 0.000 0.819 124 A HN 0.400 nan 8.150 nan 0.000 0.442 125 A N -0.046 122.826 122.820 0.088 0.000 1.902 125 A HA 0.161 4.229 4.320 -0.419 0.000 0.217 125 A C 2.511 180.100 177.584 0.009 0.000 1.181 125 A CA 2.070 54.174 52.037 0.111 0.000 0.623 125 A CB -1.043 18.041 19.000 0.141 0.000 0.818 125 A HN 1.059 nan 8.150 nan 0.000 0.443 126 A N -0.758 122.091 122.820 0.048 0.000 1.908 126 A HA -0.138 3.931 4.320 -0.419 0.000 0.218 126 A C 2.489 180.076 177.584 0.004 0.000 1.181 126 A CA 2.251 54.364 52.037 0.127 0.000 0.627 126 A CB -0.982 18.167 19.000 0.249 0.000 0.818 126 A HN 0.589 nan 8.150 nan 0.000 0.445 127 S N -0.518 115.159 115.700 -0.039 0.000 2.382 127 S HA -0.022 4.197 4.470 -0.419 0.000 0.228 127 S C 2.126 176.742 174.600 0.027 0.000 1.027 127 S CA 1.494 59.664 58.200 -0.049 0.000 0.991 127 S CB -0.446 62.783 63.200 0.049 0.000 0.823 127 S HN 0.812 nan 8.310 nan 0.000 0.469 128 A N 0.476 123.317 122.820 0.035 0.000 1.930 128 A HA 0.017 4.086 4.320 -0.419 0.000 0.217 128 A C 2.350 179.922 177.584 -0.019 0.000 1.175 128 A CA 1.566 53.654 52.037 0.085 0.000 0.627 128 A CB -1.056 18.087 19.000 0.239 0.000 0.815 128 A HN 0.507 nan 8.150 nan 0.000 0.443 129 V N -0.235 119.491 119.914 -0.313 0.000 2.667 129 V HA -0.067 3.802 4.120 -0.419 0.000 0.252 129 V C 2.648 178.771 176.094 0.047 0.000 1.065 129 V CA 1.787 63.821 62.300 -0.444 0.000 1.083 129 V CB -0.562 30.705 31.823 -0.927 0.000 0.692 129 V HN 0.578 nan 8.190 nan 0.000 0.468 130 A N -0.547 122.338 122.820 0.109 0.000 2.125 130 A HA -0.136 3.933 4.320 -0.419 0.000 0.219 130 A C 1.920 179.592 177.584 0.147 0.000 1.156 130 A CA 1.566 53.723 52.037 0.200 0.000 0.671 130 A CB -0.288 18.759 19.000 0.078 0.000 0.794 130 A HN 0.604 nan 8.150 nan 0.000 0.459 131 E N -0.312 119.924 120.200 0.060 0.000 2.479 131 E HA 0.118 4.216 4.350 -0.419 0.000 0.193 131 E C -0.020 176.544 176.600 -0.059 0.000 1.049 131 E CA 0.015 56.409 56.400 -0.011 0.000 0.870 131 E CB -0.053 29.648 29.700 0.002 0.000 0.944 131 E HN 0.320 nan 8.360 nan 0.000 0.492 132 V N 4.863 124.729 119.914 -0.080 0.000 2.508 132 V HA 0.090 3.959 4.120 -0.419 0.000 0.281 132 V C -2.076 173.881 176.094 -0.228 0.000 1.041 132 V CA -1.181 60.962 62.300 -0.261 0.000 1.016 132 V CB 0.757 32.231 31.823 -0.580 0.000 0.984 132 V HN 0.005 nan 8.190 nan 0.000 0.478 133 P HA 0.220 nan 4.420 nan 0.000 0.274 133 P C -0.355 176.934 177.300 -0.019 0.000 1.470 133 P CA -0.107 62.937 63.100 -0.094 0.000 1.001 133 P CB 0.704 32.380 31.700 -0.040 0.000 1.332 134 S N 3.106 118.841 115.700 0.057 0.000 2.687 134 S HA 0.538 4.757 4.470 -0.419 0.000 0.283 134 S C 0.059 174.825 174.600 0.278 0.000 1.170 134 S CA -0.678 57.679 58.200 0.262 0.000 1.008 134 S CB 0.479 63.831 63.200 0.254 0.000 1.026 134 S HN 0.079 nan 8.310 nan 0.000 0.541 135 F N 1.307 121.407 119.950 0.250 0.000 2.553 135 F HA 0.241 4.510 4.527 -0.430 0.000 0.356 135 F C 1.103 177.085 175.800 0.302 0.000 1.142 135 F CA 0.214 58.336 58.000 0.202 0.000 1.322 135 F CB 0.513 39.559 39.000 0.077 0.000 1.126 135 F HN 0.659 nan 8.300 nan 0.000 0.599 136 Q N 2.862 122.863 119.800 0.336 0.000 2.257 136 Q HA 0.261 4.350 4.340 -0.419 0.000 0.255 136 Q C -1.724 174.477 176.000 0.334 0.000 0.920 136 Q CA -0.715 55.303 55.803 0.359 0.000 0.927 136 Q CB 0.754 29.621 28.738 0.214 0.000 1.229 136 Q HN 0.570 nan 8.270 nan 0.000 0.433 137 W N 4.571 125.949 121.300 0.129 0.000 2.433 137 W HA 0.353 4.765 4.660 -0.414 0.000 0.315 137 W C -0.604 175.972 176.519 0.095 0.000 1.087 137 W CA -0.568 56.856 57.345 0.133 0.000 1.205 137 W CB 0.876 30.409 29.460 0.122 0.000 1.288 137 W HN 0.537 nan 8.180 nan 0.000 0.504 138 L N 5.034 126.451 121.223 0.324 0.000 2.598 138 L HA 0.093 4.181 4.340 -0.419 0.000 0.241 138 L C 1.166 178.253 176.870 0.362 0.000 1.244 138 L CA -0.109 54.902 54.840 0.285 0.000 1.198 138 L CB -0.282 41.920 42.059 0.238 0.000 1.448 138 L HN 0.521 nan 8.230 nan 0.000 0.406 139 D N 0.306 120.900 120.400 0.324 0.000 2.348 139 D HA -0.045 4.343 4.640 -0.419 0.000 0.211 139 D C 0.625 176.944 176.300 0.032 0.000 0.998 139 D CA 0.170 54.345 54.000 0.292 0.000 0.873 139 D CB 0.517 41.537 40.800 0.366 0.000 0.925 139 D HN 0.319 nan 8.370 nan 0.000 0.524 140 R N -0.387 120.115 120.500 0.002 0.000 2.725 140 R HA 0.242 4.331 4.340 -0.419 0.000 0.277 140 R C 0.226 176.490 176.300 -0.059 0.000 0.987 140 R CA -0.695 55.326 56.100 -0.133 0.000 0.901 140 R CB 1.083 31.342 30.300 -0.068 0.000 1.207 140 R HN -0.226 nan 8.270 nan 0.000 0.463 141 N N 0.808 119.397 118.700 -0.184 0.000 2.149 141 N HA -0.167 4.321 4.740 -0.419 0.000 0.188 141 N C 1.390 176.990 175.510 0.150 0.000 1.019 141 N CA 1.375 54.478 53.050 0.088 0.000 0.857 141 N CB 0.106 38.675 38.487 0.137 0.000 0.997 141 N HN 0.358 nan 8.380 nan 0.000 0.426 142 V N 0.444 120.404 119.914 0.078 0.000 2.720 142 V HA -0.171 3.697 4.120 -0.419 0.000 0.256 142 V C 2.014 178.156 176.094 0.081 0.000 1.082 142 V CA 2.245 64.595 62.300 0.084 0.000 1.101 142 V CB -1.175 30.684 31.823 0.061 0.000 0.693 142 V HN 0.739 nan 8.190 nan 0.000 0.479 143 T N -3.197 111.406 114.554 0.081 0.000 2.962 143 T HA -0.114 3.985 4.350 -0.419 0.000 0.270 143 T C 1.737 176.478 174.700 0.069 0.000 1.088 143 T CA 1.494 63.634 62.100 0.066 0.000 1.127 143 T CB -0.289 68.615 68.868 0.060 0.000 0.883 143 T HN 0.308 nan 8.240 nan 0.000 0.493 144 V N 2.304 122.273 119.914 0.091 0.000 2.261 144 V HA -0.122 3.747 4.120 -0.419 0.000 0.246 144 V C 2.469 178.587 176.094 0.040 0.000 1.047 144 V CA 2.138 64.467 62.300 0.048 0.000 1.015 144 V CB -0.579 31.270 31.823 0.044 0.000 0.642 144 V HN 0.439 nan 8.190 nan 0.000 0.446 145 D N -0.634 119.802 120.400 0.060 0.000 2.347 145 D HA -0.025 4.364 4.640 -0.419 0.000 0.213 145 D C 1.978 178.311 176.300 0.054 0.000 0.985 145 D CA 1.276 55.311 54.000 0.058 0.000 0.879 145 D CB 0.193 41.032 40.800 0.066 0.000 0.919 145 D HN 0.694 nan 8.370 nan 0.000 0.526 146 T N -2.126 112.460 114.554 0.052 0.000 3.535 146 T HA 0.120 4.218 4.350 -0.419 0.000 0.223 146 T C 2.157 176.883 174.700 0.043 0.000 0.933 146 T CA -0.196 61.936 62.100 0.053 0.000 1.445 146 T CB -0.547 68.359 68.868 0.063 0.000 1.286 146 T HN -0.043 nan 8.240 nan 0.000 0.436 147 L N 0.816 122.065 121.223 0.044 0.000 2.093 147 L HA 0.103 4.191 4.340 -0.419 0.000 0.208 147 L C 2.715 179.590 176.870 0.009 0.000 1.085 147 L CA 0.859 55.725 54.840 0.042 0.000 0.755 147 L CB -0.720 41.355 42.059 0.026 0.000 0.904 147 L HN 0.225 nan 8.230 nan 0.000 0.435 148 L N -0.292 120.924 121.223 -0.010 0.000 1.994 148 L HA -0.141 3.948 4.340 -0.419 0.000 0.208 148 L C 2.403 179.188 176.870 -0.141 0.000 1.071 148 L CA 1.677 56.480 54.840 -0.062 0.000 0.745 148 L CB -0.415 41.613 42.059 -0.052 0.000 0.892 148 L HN -0.098 nan 8.230 nan 0.000 0.431 149 V N -0.278 119.585 119.914 -0.086 0.000 2.343 149 V HA -0.273 3.596 4.120 -0.419 0.000 0.247 149 V C 2.696 178.707 176.094 -0.139 0.000 1.051 149 V CA 1.650 63.890 62.300 -0.100 0.000 1.036 149 V CB -0.750 31.106 31.823 0.055 0.000 0.654 149 V HN 0.526 nan 8.190 nan 0.000 0.451 150 Q N -0.345 119.419 119.800 -0.059 0.000 2.119 150 Q HA -0.130 3.958 4.340 -0.419 0.000 0.201 150 Q C 2.395 178.339 176.000 -0.093 0.000 0.972 150 Q CA 2.002 57.783 55.803 -0.037 0.000 0.847 150 Q CB -0.911 27.844 28.738 0.027 0.000 0.903 150 Q HN 0.616 nan 8.270 nan 0.000 0.433 151 T N 1.661 116.151 114.554 -0.106 0.000 2.777 151 T HA -0.035 4.064 4.350 -0.419 0.000 0.266 151 T C 2.031 176.484 174.700 -0.413 0.000 1.040 151 T CA 0.753 62.764 62.100 -0.147 0.000 1.141 151 T CB -0.185 68.665 68.868 -0.030 0.000 0.868 151 T HN 0.155 nan 8.240 nan 0.000 0.444 152 L N 0.764 121.676 121.223 -0.518 0.000 2.083 152 L HA -0.093 3.996 4.340 -0.419 0.000 0.209 152 L C 2.844 179.310 176.870 -0.673 0.000 1.083 152 L CA 0.925 55.284 54.840 -0.801 0.000 0.752 152 L CB -0.589 40.602 42.059 -1.446 0.000 0.899 152 L HN 0.225 nan 8.230 nan 0.000 0.433 153 S N -0.302 115.130 115.700 -0.445 0.000 2.368 153 S HA -0.198 4.020 4.470 -0.419 0.000 0.225 153 S C 1.842 176.356 174.600 -0.144 0.000 1.030 153 S CA 1.360 59.528 58.200 -0.052 0.000 0.999 153 S CB -0.181 63.048 63.200 0.049 0.000 0.844 153 S HN 0.464 nan 8.310 nan 0.000 0.459 154 E N 0.591 120.633 120.200 -0.262 0.000 2.106 154 E HA -0.033 4.065 4.350 -0.419 0.000 0.192 154 E C 1.944 178.132 176.600 -0.686 0.000 0.984 154 E CA 0.820 57.023 56.400 -0.329 0.000 0.806 154 E CB -0.203 29.394 29.700 -0.171 0.000 0.750 154 E HN 0.469 nan 8.360 nan 0.000 0.458 155 I N 0.826 120.841 120.570 -0.925 0.000 2.202 155 I HA -0.260 3.659 4.170 -0.419 0.000 0.242 155 I C 2.711 178.614 176.117 -0.356 0.000 1.091 155 I CA 0.930 61.693 61.300 -0.894 0.000 1.368 155 I CB -0.216 37.318 38.000 -0.777 0.000 1.058 155 I HN 0.029 nan 8.210 nan 0.000 0.410 156 R N 1.276 121.651 120.500 -0.210 0.000 2.096 156 R HA -0.279 3.809 4.340 -0.419 0.000 0.240 156 R C 2.250 178.524 176.300 -0.044 0.000 1.139 156 R CA 2.289 58.362 56.100 -0.045 0.000 0.952 156 R CB -0.361 29.996 30.300 0.094 0.000 0.854 156 R HN 0.424 nan 8.270 nan 0.000 0.436 157 E N -0.210 119.951 120.200 -0.066 0.000 2.051 157 E HA -0.212 3.886 4.350 -0.419 0.000 0.192 157 E C 1.812 178.411 176.600 -0.003 0.000 0.991 157 E CA 1.344 57.728 56.400 -0.027 0.000 0.799 157 E CB -0.183 29.503 29.700 -0.023 0.000 0.748 157 E HN 0.505 nan 8.360 nan 0.000 0.449 158 A N 1.105 123.910 122.820 -0.025 0.000 1.933 158 A HA -0.197 3.871 4.320 -0.419 0.000 0.218 158 A C 1.946 179.613 177.584 0.138 0.000 1.175 158 A CA 1.647 53.745 52.037 0.100 0.000 0.628 158 A CB -0.559 18.535 19.000 0.157 0.000 0.814 158 A HN 0.277 nan 8.150 nan 0.000 0.444 159 N N -0.167 118.587 118.700 0.090 0.000 2.171 159 N HA -0.117 4.372 4.740 -0.419 0.000 0.184 159 N C 1.860 177.396 175.510 0.043 0.000 1.021 159 N CA 1.424 54.522 53.050 0.080 0.000 0.854 159 N CB -0.510 38.007 38.487 0.050 0.000 0.994 159 N HN 0.641 nan 8.380 nan 0.000 0.426 160 Q N 0.134 119.949 119.800 0.025 0.000 2.234 160 Q HA 0.035 4.123 4.340 -0.419 0.000 0.206 160 Q C 1.437 177.451 176.000 0.025 0.000 0.980 160 Q CA 1.276 57.089 55.803 0.016 0.000 0.869 160 Q CB -0.072 28.670 28.738 0.007 0.000 0.912 160 Q HN 0.360 nan 8.270 nan 0.000 0.436 161 A N -0.256 122.588 122.820 0.040 0.000 2.238 161 A HA 0.283 4.351 4.320 -0.419 0.000 0.208 161 A C 1.323 178.936 177.584 0.048 0.000 1.177 161 A CA 0.807 52.871 52.037 0.045 0.000 0.804 161 A CB -0.123 18.913 19.000 0.059 0.000 0.823 161 A HN 0.444 nan 8.150 nan 0.000 0.482 162 G N -2.079 106.749 108.800 0.046 0.000 2.138 162 G HA2 0.183 3.892 3.960 -0.419 0.000 0.193 162 G HA3 0.183 3.892 3.960 -0.419 0.000 0.193 162 G C 0.335 175.256 174.900 0.035 0.000 0.998 162 G CA 0.003 45.123 45.100 0.033 0.000 0.668 162 G HN 1.535 nan 8.290 nan 0.000 0.516 163 A N -0.165 122.692 122.820 0.062 0.000 2.567 163 A HA 0.503 4.572 4.320 -0.419 0.000 0.240 163 A C 0.396 177.948 177.584 -0.054 0.000 1.053 163 A CA 1.279 53.332 52.037 0.027 0.000 0.755 163 A CB 0.209 19.271 19.000 0.102 0.000 0.978 163 A HN 1.183 nan 8.150 nan 0.000 0.507 164 N N 2.043 120.690 118.700 -0.087 0.000 2.454 164 N HA 0.581 5.070 4.740 -0.419 0.000 0.291 164 N C -2.924 172.517 175.510 -0.116 0.000 1.079 164 N CA -1.264 51.734 53.050 -0.087 0.000 0.893 164 N CB 1.511 39.971 38.487 -0.043 0.000 1.512 164 N HN 0.385 nan 8.380 nan 0.000 0.497 165 P HA 0.065 nan 4.420 nan 0.000 0.270 165 P C -0.537 176.647 177.300 -0.193 0.000 1.227 165 P CA -0.202 62.825 63.100 -0.123 0.000 0.788 165 P CB 0.430 32.071 31.700 -0.100 0.000 0.926 166 Q N 0.393 120.122 119.800 -0.118 0.000 2.395 166 Q HA 0.057 4.145 4.340 -0.419 0.000 0.271 166 Q C -0.456 175.480 176.000 -0.106 0.000 1.026 166 Q CA 0.572 56.322 55.803 -0.088 0.000 0.900 166 Q CB 0.002 28.727 28.738 -0.022 0.000 1.266 166 Q HN 0.400 nan 8.270 nan 0.000 0.430 167 Y N -0.056 120.263 120.300 0.033 0.000 2.304 167 Y HA 0.348 4.646 4.550 -0.419 0.000 0.327 167 Y C 0.470 176.363 175.900 -0.012 0.000 1.209 167 Y CA -0.223 57.910 58.100 0.056 0.000 1.299 167 Y CB 1.028 39.565 38.460 0.128 0.000 1.249 167 Y HN 0.601 nan 8.280 nan 0.000 0.519 168 A N 1.674 124.599 122.820 0.175 0.000 2.380 168 A HA 0.873 4.941 4.320 -0.419 0.000 0.315 168 A C -0.860 176.729 177.584 0.009 0.000 1.101 168 A CA -0.588 51.465 52.037 0.026 0.000 0.771 168 A CB 0.739 19.701 19.000 -0.063 0.000 1.287 168 A HN 0.827 nan 8.150 nan 0.000 0.436 169 A N 0.851 123.624 122.820 -0.078 0.000 2.316 169 A HA 0.645 4.714 4.320 -0.419 0.000 0.284 169 A C -0.214 177.251 177.584 -0.199 0.000 1.115 169 A CA -0.331 51.640 52.037 -0.109 0.000 0.812 169 A CB 0.386 19.304 19.000 -0.138 0.000 1.064 169 A HN 0.790 nan 8.150 nan 0.000 0.489 170 Q N 1.212 120.837 119.800 -0.292 0.000 2.320 170 Q HA 0.524 4.612 4.340 -0.419 0.000 0.268 170 Q C -1.371 174.388 176.000 -0.403 0.000 1.023 170 Q CA -0.338 55.046 55.803 -0.698 0.000 0.744 170 Q CB 1.933 29.822 28.738 -1.416 0.000 1.246 170 Q HN 0.596 nan 8.270 nan 0.000 0.462 171 I N 2.418 122.961 120.570 -0.046 0.000 2.582 171 I HA 0.443 4.361 4.170 -0.419 0.000 0.292 171 I C -0.397 175.837 176.117 0.196 0.000 1.066 171 I CA -0.954 60.406 61.300 0.101 0.000 1.053 171 I CB 2.078 40.091 38.000 0.021 0.000 1.241 171 I HN 0.287 nan 8.210 nan 0.000 0.421 172 V N 5.807 125.717 119.914 -0.007 0.000 2.398 172 V HA 0.380 4.249 4.120 -0.419 0.000 0.286 172 V C 0.142 176.213 176.094 -0.037 0.000 1.026 172 V CA -0.834 61.313 62.300 -0.255 0.000 0.868 172 V CB 1.977 33.131 31.823 -1.116 0.000 0.982 172 V HN 0.417 nan 8.190 nan 0.000 0.443 173 V N 5.721 125.667 119.914 0.054 0.000 2.389 173 V HA 0.272 4.141 4.120 -0.419 0.000 0.264 173 V C -0.614 175.692 176.094 0.354 0.000 1.049 173 V CA -0.193 62.242 62.300 0.225 0.000 0.932 173 V CB 0.348 32.289 31.823 0.196 0.000 1.011 173 V HN 0.827 nan 8.190 nan 0.000 0.475 174 Y N 4.125 124.592 120.300 0.277 0.000 2.516 174 Y HA 0.465 4.759 4.550 -0.427 0.000 0.329 174 Y C -0.190 175.819 175.900 0.181 0.000 1.095 174 Y CA -0.859 57.381 58.100 0.234 0.000 1.213 174 Y CB 0.915 39.574 38.460 0.331 0.000 1.109 174 Y HN 0.659 nan 8.280 nan 0.000 0.630 175 D N 2.513 122.914 120.400 0.001 0.000 2.881 175 D HA 0.189 4.578 4.640 -0.419 0.000 0.325 175 D C -0.487 175.807 176.300 -0.010 0.000 1.621 175 D CA 0.108 53.971 54.000 -0.229 0.000 0.785 175 D CB 0.227 40.646 40.800 -0.635 0.000 1.233 175 D HN 0.436 nan 8.370 nan 0.000 0.447 176 L N 1.851 122.980 121.223 -0.157 0.000 2.506 176 L HA 0.192 4.280 4.340 -0.419 0.000 0.281 176 L C -1.663 175.139 176.870 -0.114 0.000 1.228 176 L CA -0.819 53.779 54.840 -0.402 0.000 0.850 176 L CB 0.224 41.957 42.059 -0.543 0.000 1.110 176 L HN 0.042 nan 8.230 nan 0.000 0.496 177 P HA 0.029 nan 4.420 nan 0.000 0.275 177 P C -0.746 176.625 177.300 0.119 0.000 1.228 177 P CA -0.132 63.041 63.100 0.121 0.000 0.786 177 P CB 0.655 32.422 31.700 0.111 0.000 0.927 178 D N -1.181 119.284 120.400 0.108 0.000 2.689 178 D HA -0.188 4.200 4.640 -0.419 0.000 0.237 178 D C 0.473 176.869 176.300 0.160 0.000 1.148 178 D CA 0.951 55.015 54.000 0.105 0.000 0.656 178 D CB -1.245 39.598 40.800 0.072 0.000 1.050 178 D HN 0.474 nan 8.370 nan 0.000 0.426 179 R N 0.569 121.103 120.500 0.057 0.000 2.734 179 R HA 0.153 4.242 4.340 -0.419 0.000 0.266 179 R C 0.306 176.637 176.300 0.052 0.000 1.044 179 R CA 0.219 56.308 56.100 -0.017 0.000 1.128 179 R CB 0.383 30.553 30.300 -0.218 0.000 1.010 179 R HN 0.121 nan 8.270 nan 0.000 0.461 180 D N 1.407 121.859 120.400 0.087 0.000 2.746 180 D HA -0.171 4.218 4.640 -0.419 0.000 0.241 180 D C 0.923 177.277 176.300 0.090 0.000 1.140 180 D CA 0.976 55.033 54.000 0.095 0.000 0.707 180 D CB -1.031 39.804 40.800 0.058 0.000 1.034 180 D HN 0.649 nan 8.370 nan 0.000 0.423 181 c N -0.775 117.916 118.600 0.152 0.000 2.432 181 c HA 0.423 4.741 4.570 -0.419 0.000 0.282 181 c C 2.324 176.453 174.090 0.066 0.000 1.388 181 c CA 0.624 57.014 56.329 0.102 0.000 1.777 181 c CB -1.003 41.553 42.510 0.078 0.000 1.882 181 c HN 0.632 nan 8.230 nan 0.000 0.520 182 A N 0.042 122.899 122.820 0.063 0.000 2.308 182 A HA 0.752 4.820 4.320 -0.419 0.000 0.217 182 A C 0.880 178.480 177.584 0.027 0.000 1.216 182 A CA 0.716 52.779 52.037 0.042 0.000 0.864 182 A CB -0.388 18.635 19.000 0.038 0.000 0.902 182 A HN 1.163 nan 8.150 nan 0.000 0.499 183 A N -2.065 120.761 122.820 0.011 0.000 2.594 183 A HA 0.670 4.738 4.320 -0.419 0.000 0.295 183 A C 0.627 178.237 177.584 0.044 0.000 1.071 183 A CA 0.130 52.188 52.037 0.035 0.000 0.685 183 A CB 0.320 19.285 19.000 -0.057 0.000 1.285 183 A HN 0.947 nan 8.150 nan 0.000 0.405 184 A N 0.576 123.440 122.820 0.074 0.000 2.067 184 A HA 0.372 4.440 4.320 -0.419 0.000 0.217 184 A C 2.098 179.721 177.584 0.065 0.000 1.156 184 A CA 2.008 54.086 52.037 0.067 0.000 0.683 184 A CB -0.665 18.381 19.000 0.076 0.000 0.808 184 A HN 1.990 nan 8.150 nan 0.000 0.455 185 A N -0.697 122.175 122.820 0.087 0.000 1.933 185 A HA -0.008 4.061 4.320 -0.419 0.000 0.218 185 A C 1.869 179.498 177.584 0.074 0.000 1.175 185 A CA 1.819 53.920 52.037 0.105 0.000 0.628 185 A CB -0.336 18.803 19.000 0.231 0.000 0.814 185 A HN 0.369 nan 8.150 nan 0.000 0.444 186 S N 0.227 115.959 115.700 0.053 0.000 2.624 186 S HA 0.152 4.371 4.470 -0.419 0.000 0.246 186 S C 0.161 174.784 174.600 0.037 0.000 1.072 186 S CA -0.699 57.544 58.200 0.072 0.000 1.045 186 S CB -0.463 62.825 63.200 0.147 0.000 0.851 186 S HN 0.571 nan 8.310 nan 0.000 0.480 187 N N 2.761 121.476 118.700 0.024 0.000 2.292 187 N HA 0.075 4.563 4.740 -0.419 0.000 0.258 187 N C 0.530 176.020 175.510 -0.033 0.000 1.261 187 N CA 0.669 53.721 53.050 0.004 0.000 0.845 187 N CB 0.486 38.986 38.487 0.022 0.000 1.064 187 N HN 0.394 nan 8.380 nan 0.000 0.471 188 G N 1.730 110.484 108.800 -0.077 0.000 2.557 188 G HA2 0.193 3.901 3.960 -0.419 0.000 0.302 188 G HA3 0.193 3.901 3.960 -0.419 0.000 0.302 188 G C 0.624 175.444 174.900 -0.132 0.000 1.311 188 G CA -0.216 44.796 45.100 -0.148 0.000 1.030 188 G HN 0.747 nan 8.290 nan 0.000 0.509 189 E N -1.643 118.398 120.200 -0.266 0.000 2.285 189 E HA -0.018 4.080 4.350 -0.419 0.000 0.194 189 E C -0.456 176.092 176.600 -0.087 0.000 0.997 189 E CA 0.340 56.580 56.400 -0.267 0.000 0.845 189 E CB 0.148 29.559 29.700 -0.482 0.000 0.782 189 E HN 0.327 nan 8.360 nan 0.000 0.491 190 W N 0.679 121.958 121.300 -0.035 0.000 2.666 190 W HA 0.665 5.022 4.660 -0.506 0.000 0.334 190 W C -0.433 176.074 176.519 -0.021 0.000 1.051 190 W CA -1.660 55.670 57.345 -0.025 0.000 1.224 190 W CB 1.492 30.935 29.460 -0.028 0.000 1.405 190 W HN -0.058 nan 8.180 nan 0.000 0.513 191 A N 3.149 126.106 122.820 0.229 0.000 2.342 191 A HA 0.556 4.625 4.320 -0.419 0.000 0.323 191 A C 0.774 178.400 177.584 0.070 0.000 1.125 191 A CA -0.590 51.516 52.037 0.116 0.000 0.785 191 A CB 1.001 20.049 19.000 0.080 0.000 1.221 191 A HN 0.645 nan 8.150 nan 0.000 0.463 192 I N 1.597 122.194 120.570 0.045 0.000 2.194 192 I HA -0.321 3.598 4.170 -0.419 0.000 0.246 192 I C 2.627 178.741 176.117 -0.004 0.000 1.093 192 I CA 1.984 63.290 61.300 0.011 0.000 1.355 192 I CB -0.155 37.845 38.000 -0.000 0.000 1.046 192 I HN 0.744 nan 8.210 nan 0.000 0.413 193 A N -0.132 122.691 122.820 0.005 0.000 2.168 193 A HA -0.111 3.958 4.320 -0.419 0.000 0.215 193 A C 1.303 178.886 177.584 -0.002 0.000 1.152 193 A CA 1.131 53.168 52.037 -0.001 0.000 0.716 193 A CB -0.439 18.563 19.000 0.004 0.000 0.794 193 A HN 0.430 nan 8.150 nan 0.000 0.465 194 N N -0.169 118.532 118.700 0.002 0.000 2.696 194 N HA 0.133 4.621 4.740 -0.419 0.000 0.308 194 N C -0.120 175.367 175.510 -0.039 0.000 1.915 194 N CA -0.135 52.913 53.050 -0.003 0.000 0.906 194 N CB -0.531 37.972 38.487 0.028 0.000 1.284 194 N HN 0.213 nan 8.380 nan 0.000 0.488 195 N N -1.112 117.549 118.700 -0.065 0.000 2.829 195 N HA -0.144 4.344 4.740 -0.419 0.000 0.250 195 N C 1.078 176.471 175.510 -0.194 0.000 1.090 195 N CA 1.077 54.056 53.050 -0.118 0.000 0.781 195 N CB -1.192 37.217 38.487 -0.131 0.000 1.124 195 N HN 0.530 nan 8.380 nan 0.000 0.559 196 G N -0.606 108.114 108.800 -0.134 0.000 2.418 196 G HA2 -0.180 3.528 3.960 -0.419 0.000 0.217 196 G HA3 -0.180 3.528 3.960 -0.419 0.000 0.217 196 G C 1.533 176.349 174.900 -0.140 0.000 1.158 196 G CA 1.148 46.163 45.100 -0.143 0.000 0.771 196 G HN 0.287 nan 8.290 nan 0.000 0.545 197 V N 1.603 121.461 119.914 -0.093 0.000 2.255 197 V HA -0.221 3.648 4.120 -0.419 0.000 0.247 197 V C 2.714 178.742 176.094 -0.109 0.000 1.051 197 V CA 2.015 64.273 62.300 -0.071 0.000 1.018 197 V CB -0.497 31.284 31.823 -0.071 0.000 0.641 197 V HN 0.319 nan 8.190 nan 0.000 0.445 198 N N 0.720 119.330 118.700 -0.151 0.000 2.104 198 N HA -0.148 4.341 4.740 -0.419 0.000 0.190 198 N C 1.645 177.012 175.510 -0.238 0.000 1.024 198 N CA 1.480 54.429 53.050 -0.168 0.000 0.853 198 N CB -0.638 37.760 38.487 -0.147 0.000 1.008 198 N HN 0.486 nan 8.380 nan 0.000 0.424 199 N N 0.254 118.702 118.700 -0.421 0.000 2.120 199 N HA -0.165 4.324 4.740 -0.419 0.000 0.188 199 N C 1.712 176.855 175.510 -0.611 0.000 1.024 199 N CA 0.709 53.288 53.050 -0.784 0.000 0.852 199 N CB -0.639 36.804 38.487 -1.740 0.000 1.003 199 N HN 0.377 nan 8.380 nan 0.000 0.424 200 Y N 1.862 121.895 120.300 -0.446 0.000 2.200 200 Y HA -0.053 4.557 4.550 0.100 0.000 0.290 200 Y C 2.057 178.025 175.900 0.114 0.000 1.137 200 Y CA 1.471 59.564 58.100 -0.012 0.000 1.163 200 Y CB 0.044 38.535 38.460 0.052 0.000 0.988 200 Y HN -0.053 nan 8.280 nan 0.000 0.518 201 K N -0.248 120.174 120.400 0.036 0.000 2.097 201 K HA -0.173 3.895 4.320 -0.419 0.000 0.206 201 K C 2.294 178.921 176.600 0.046 0.000 1.049 201 K CA 1.109 57.361 56.287 -0.059 0.000 0.933 201 K CB -0.362 31.933 32.500 -0.342 0.000 0.717 201 K HN 0.380 nan 8.250 nan 0.000 0.442 202 A N 0.933 123.753 122.820 0.000 0.000 1.933 202 A HA -0.210 3.859 4.320 -0.419 0.000 0.218 202 A C 2.072 179.714 177.584 0.097 0.000 1.175 202 A CA 1.333 53.392 52.037 0.037 0.000 0.628 202 A CB -0.741 18.256 19.000 -0.004 0.000 0.814 202 A HN 0.482 nan 8.150 nan 0.000 0.444 203 Y N 0.596 120.877 120.300 -0.031 0.000 2.145 203 Y HA -0.208 4.119 4.550 -0.371 0.000 0.286 203 Y C 1.971 177.832 175.900 -0.064 0.000 1.145 203 Y CA 1.769 59.877 58.100 0.013 0.000 1.148 203 Y CB -0.161 38.383 38.460 0.140 0.000 0.981 203 Y HN 0.218 nan 8.280 nan 0.000 0.507 204 I N 1.245 121.746 120.570 -0.115 0.000 2.226 204 I HA -0.313 3.605 4.170 -0.419 0.000 0.245 204 I C 1.782 177.861 176.117 -0.063 0.000 1.100 204 I CA 1.425 62.635 61.300 -0.151 0.000 1.374 204 I CB -1.465 36.558 38.000 0.038 0.000 1.057 204 I HN 0.401 nan 8.210 nan 0.000 0.413 205 N N 0.816 119.539 118.700 0.038 0.000 2.120 205 N HA -0.205 4.284 4.740 -0.419 0.000 0.188 205 N C 1.964 177.470 175.510 -0.008 0.000 1.024 205 N CA 1.042 54.112 53.050 0.032 0.000 0.852 205 N CB -0.421 38.112 38.487 0.076 0.000 1.003 205 N HN 0.239 nan 8.380 nan 0.000 0.424 206 R N 1.193 121.684 120.500 -0.015 0.000 2.075 206 R HA 0.159 4.248 4.340 -0.419 0.000 0.232 206 R C 2.081 178.350 176.300 -0.052 0.000 1.126 206 R CA 0.787 56.878 56.100 -0.015 0.000 0.963 206 R CB -0.695 29.613 30.300 0.015 0.000 0.858 206 R HN 0.217 nan 8.270 nan 0.000 0.435 207 I N 0.249 120.737 120.570 -0.137 0.000 2.163 207 I HA -0.309 3.610 4.170 -0.419 0.000 0.243 207 I C 2.662 178.736 176.117 -0.071 0.000 1.085 207 I CA 1.610 62.821 61.300 -0.149 0.000 1.347 207 I CB -0.359 37.471 38.000 -0.283 0.000 1.044 207 I HN 0.239 nan 8.210 nan 0.000 0.408 208 R N 0.960 121.419 120.500 -0.070 0.000 2.083 208 R HA -0.260 3.829 4.340 -0.419 0.000 0.237 208 R C 2.260 178.561 176.300 0.000 0.000 1.137 208 R CA 2.125 58.202 56.100 -0.039 0.000 0.951 208 R CB -0.258 30.009 30.300 -0.055 0.000 0.851 208 R HN 0.389 nan 8.270 nan 0.000 0.434 209 E N 0.235 120.436 120.200 0.000 0.000 2.058 209 E HA -0.211 3.887 4.350 -0.419 0.000 0.194 209 E C 2.028 178.653 176.600 0.042 0.000 0.997 209 E CA 1.652 58.060 56.400 0.014 0.000 0.801 209 E CB -0.105 29.601 29.700 0.011 0.000 0.746 209 E HN 0.418 nan 8.360 nan 0.000 0.450 210 I N 0.775 121.382 120.570 0.062 0.000 2.179 210 I HA -0.308 3.610 4.170 -0.419 0.000 0.242 210 I C 2.395 178.644 176.117 0.221 0.000 1.088 210 I CA 0.972 62.359 61.300 0.145 0.000 1.357 210 I CB -0.232 37.838 38.000 0.116 0.000 1.051 210 I HN 0.205 nan 8.210 nan 0.000 0.409 211 L N 0.250 121.564 121.223 0.152 0.000 2.046 211 L HA -0.222 3.866 4.340 -0.419 0.000 0.208 211 L C 2.551 179.584 176.870 0.272 0.000 1.077 211 L CA 1.461 56.442 54.840 0.235 0.000 0.747 211 L CB -0.566 41.572 42.059 0.132 0.000 0.896 211 L HN 0.235 nan 8.230 nan 0.000 0.432 212 I N 0.110 120.773 120.570 0.155 0.000 2.208 212 I HA -0.313 3.605 4.170 -0.419 0.000 0.245 212 I C 2.752 178.857 176.117 -0.020 0.000 1.097 212 I CA 1.743 63.092 61.300 0.082 0.000 1.363 212 I CB -0.302 37.719 38.000 0.036 0.000 1.051 212 I HN 0.369 nan 8.210 nan 0.000 0.413 213 S N 0.114 115.797 115.700 -0.029 0.000 2.481 213 S HA -0.069 4.150 4.470 -0.419 0.000 0.231 213 S C 1.013 175.392 174.600 -0.370 0.000 0.996 213 S CA 0.659 58.747 58.200 -0.188 0.000 0.942 213 S CB -0.429 62.643 63.200 -0.214 0.000 0.768 213 S HN 0.363 nan 8.310 nan 0.000 0.520 214 F N 2.443 122.332 119.950 -0.102 0.000 2.893 214 F HA 0.389 4.663 4.527 -0.422 0.000 0.340 214 F C 1.606 177.218 175.800 -0.313 0.000 1.300 214 F CA -0.544 57.374 58.000 -0.136 0.000 1.227 214 F CB 0.405 39.363 39.000 -0.070 0.000 1.044 214 F HN 0.265 nan 8.300 nan 0.000 0.512 215 S N -1.498 113.971 115.700 -0.385 0.000 2.547 215 S HA -0.161 4.058 4.470 -0.419 0.000 0.235 215 S C 1.440 175.751 174.600 -0.482 0.000 0.980 215 S CA 1.070 58.733 58.200 -0.896 0.000 0.941 215 S CB -0.367 62.503 63.200 -0.551 0.000 0.763 215 S HN 0.521 nan 8.310 nan 0.000 0.532 216 D N 0.918 121.189 120.400 -0.214 0.000 2.340 216 D HA 0.053 4.442 4.640 -0.419 0.000 0.220 216 D C 0.066 176.349 176.300 -0.027 0.000 1.039 216 D CA -0.051 53.893 54.000 -0.094 0.000 0.866 216 D CB -0.092 40.670 40.800 -0.063 0.000 0.913 216 D HN 0.349 nan 8.370 nan 0.000 0.523 217 V N 1.345 121.261 119.914 0.003 0.000 2.350 217 V HA 0.220 4.089 4.120 -0.419 0.000 0.285 217 V C 0.355 176.514 176.094 0.109 0.000 1.014 217 V CA -1.080 61.242 62.300 0.038 0.000 0.831 217 V CB 1.423 33.249 31.823 0.005 0.000 1.000 217 V HN 0.023 nan 8.190 nan 0.000 0.433 218 R N 2.926 123.464 120.500 0.063 0.000 2.502 218 R HA 0.238 4.326 4.340 -0.419 0.000 0.292 218 R C -0.482 175.815 176.300 -0.005 0.000 0.998 218 R CA 0.484 56.615 56.100 0.051 0.000 1.056 218 R CB 0.367 30.664 30.300 -0.005 0.000 0.939 218 R HN 0.739 nan 8.270 nan 0.000 0.411 219 T N 6.320 120.858 114.554 -0.027 0.000 2.840 219 T HA 0.400 4.499 4.350 -0.419 0.000 0.287 219 T C -0.254 174.385 174.700 -0.102 0.000 0.991 219 T CA -0.499 61.557 62.100 -0.074 0.000 0.964 219 T CB 0.879 69.716 68.868 -0.052 0.000 0.954 219 T HN 0.459 nan 8.240 nan 0.000 0.438 220 I N 4.150 124.657 120.570 -0.105 0.000 2.354 220 I HA 0.459 4.378 4.170 -0.419 0.000 0.292 220 I C -0.538 175.657 176.117 0.130 0.000 0.989 220 I CA -0.753 60.538 61.300 -0.014 0.000 1.188 220 I CB 1.237 39.149 38.000 -0.147 0.000 1.342 220 I HN 0.330 nan 8.210 nan 0.000 0.457 221 L N 6.641 127.985 121.223 0.201 0.000 2.346 221 L HA 0.607 4.695 4.340 -0.419 0.000 0.276 221 L C -0.601 176.434 176.870 0.275 0.000 1.006 221 L CA -1.055 53.911 54.840 0.210 0.000 0.817 221 L CB 2.135 44.245 42.059 0.085 0.000 1.272 221 L HN 0.234 nan 8.230 nan 0.000 0.421 222 V N 4.154 124.169 119.914 0.167 0.000 2.394 222 V HA 0.355 4.223 4.120 -0.419 0.000 0.282 222 V C 0.134 176.228 176.094 -0.000 0.000 1.031 222 V CA -0.487 61.817 62.300 0.007 0.000 0.881 222 V CB 1.881 33.521 31.823 -0.304 0.000 0.982 222 V HN 0.406 nan 8.190 nan 0.000 0.451 223 I N 4.787 125.392 120.570 0.058 0.000 2.297 223 I HA 0.356 4.275 4.170 -0.419 0.000 0.291 223 I C 0.526 176.701 176.117 0.098 0.000 1.033 223 I CA -0.318 61.038 61.300 0.094 0.000 1.253 223 I CB 0.622 38.694 38.000 0.119 0.000 1.396 223 I HN 0.702 nan 8.210 nan 0.000 0.476 224 E N 4.362 124.641 120.200 0.132 0.000 2.291 224 E HA -0.175 3.924 4.350 -0.419 0.000 0.181 224 E C -2.276 174.422 176.600 0.163 0.000 1.480 224 E CA 0.011 56.524 56.400 0.187 0.000 0.674 224 E CB -1.244 28.511 29.700 0.092 0.000 1.108 224 E HN 0.427 nan 8.360 nan 0.000 0.357 225 P HA -0.111 nan 4.420 nan 0.000 0.263 225 P C 0.541 177.964 177.300 0.205 0.000 1.168 225 P CA 0.774 63.942 63.100 0.113 0.000 0.759 225 P CB 0.466 32.176 31.700 0.016 0.000 0.782 226 D N 0.042 120.541 120.400 0.165 0.000 2.328 226 D HA -0.201 4.188 4.640 -0.419 0.000 0.167 226 D C 1.481 177.863 176.300 0.137 0.000 1.205 226 D CA 2.034 56.156 54.000 0.203 0.000 1.128 226 D CB -1.729 39.263 40.800 0.320 0.000 1.157 226 D HN 0.519 nan 8.370 nan 0.000 0.468 227 S N 0.785 116.537 115.700 0.086 0.000 2.351 227 S HA -0.123 4.095 4.470 -0.419 0.000 0.220 227 S C 2.219 176.884 174.600 0.107 0.000 1.035 227 S CA 1.539 59.746 58.200 0.012 0.000 1.031 227 S CB -0.744 62.273 63.200 -0.306 0.000 0.928 227 S HN 0.485 nan 8.310 nan 0.000 0.433 228 L N 1.355 122.596 121.223 0.030 0.000 2.156 228 L HA 0.098 4.186 4.340 -0.419 0.000 0.208 228 L C 3.180 179.977 176.870 -0.123 0.000 1.095 228 L CA 0.850 55.649 54.840 -0.068 0.000 0.770 228 L CB -0.888 41.037 42.059 -0.223 0.000 0.914 228 L HN 0.482 nan 8.230 nan 0.000 0.439 229 A N 0.456 123.164 122.820 -0.186 0.000 1.902 229 A HA -0.211 3.858 4.320 -0.419 0.000 0.217 229 A C 2.044 179.439 177.584 -0.314 0.000 1.181 229 A CA 1.711 53.401 52.037 -0.578 0.000 0.623 229 A CB -0.514 17.558 19.000 -1.548 0.000 0.818 229 A HN 0.407 nan 8.150 nan 0.000 0.443 230 N N -0.273 118.450 118.700 0.038 0.000 2.149 230 N HA -0.128 4.360 4.740 -0.419 0.000 0.188 230 N C 1.691 177.281 175.510 0.134 0.000 1.019 230 N CA 1.642 54.853 53.050 0.269 0.000 0.857 230 N CB -0.415 38.263 38.487 0.318 0.000 0.997 230 N HN 0.574 nan 8.380 nan 0.000 0.426 231 M N -0.040 119.603 119.600 0.072 0.000 2.296 231 M HA -0.087 4.141 4.480 -0.419 0.000 0.265 231 M C 1.923 178.219 176.300 -0.006 0.000 1.064 231 M CA 0.802 56.112 55.300 0.017 0.000 1.109 231 M CB 0.037 32.636 32.600 -0.002 0.000 1.396 231 M HN -0.081 nan 8.290 nan 0.000 0.430 232 V N -0.179 119.720 119.914 -0.025 0.000 2.283 232 V HA -0.199 3.669 4.120 -0.419 0.000 0.243 232 V C 2.460 178.581 176.094 0.045 0.000 1.039 232 V CA 2.343 64.638 62.300 -0.009 0.000 1.016 232 V CB -0.976 30.827 31.823 -0.033 0.000 0.650 232 V HN 0.616 nan 8.190 nan 0.000 0.449 233 T N -3.940 110.679 114.554 0.109 0.000 2.990 233 T HA 0.120 4.218 4.350 -0.419 0.000 0.250 233 T C 0.996 175.778 174.700 0.136 0.000 1.041 233 T CA 0.156 62.350 62.100 0.157 0.000 1.010 233 T CB -0.080 68.972 68.868 0.307 0.000 1.003 233 T HN 0.295 nan 8.240 nan 0.000 0.499 234 N N 0.996 119.778 118.700 0.137 0.000 2.458 234 N HA 0.320 4.808 4.740 -0.419 0.000 0.274 234 N C 0.690 176.231 175.510 0.052 0.000 1.242 234 N CA -0.147 52.964 53.050 0.102 0.000 0.904 234 N CB 0.620 39.190 38.487 0.137 0.000 1.206 234 N HN 0.312 nan 8.380 nan 0.000 0.510 235 M N 0.184 119.805 119.600 0.035 0.000 2.619 235 M HA 0.002 4.230 4.480 -0.419 0.000 0.251 235 M C 1.418 177.722 176.300 0.007 0.000 1.106 235 M CA 0.595 55.900 55.300 0.009 0.000 1.086 235 M CB -0.567 32.034 32.600 0.002 0.000 1.465 235 M HN 0.241 nan 8.290 nan 0.000 0.506 236 N N 0.970 119.680 118.700 0.017 0.000 2.457 236 N HA -0.037 4.451 4.740 -0.419 0.000 0.180 236 N C 0.155 175.675 175.510 0.015 0.000 1.050 236 N CA 0.348 53.407 53.050 0.014 0.000 0.906 236 N CB -0.188 38.309 38.487 0.016 0.000 0.968 236 N HN 0.169 nan 8.380 nan 0.000 0.445 237 V N 2.874 122.800 119.914 0.020 0.000 2.408 237 V HA 0.164 4.032 4.120 -0.419 0.000 0.267 237 V C -1.286 174.810 176.094 0.003 0.000 1.047 237 V CA -1.241 61.071 62.300 0.021 0.000 0.937 237 V CB 1.371 33.214 31.823 0.034 0.000 0.999 237 V HN -0.014 nan 8.190 nan 0.000 0.472 238 P HA -0.175 nan 4.420 nan 0.000 0.216 238 P C 1.663 178.948 177.300 -0.026 0.000 1.153 238 P CA 1.196 64.290 63.100 -0.011 0.000 0.858 238 P CB 0.307 32.005 31.700 -0.004 0.000 0.789 239 K N -0.918 119.471 120.400 -0.018 0.000 2.097 239 K HA -0.136 3.933 4.320 -0.419 0.000 0.206 239 K C 1.829 178.379 176.600 -0.083 0.000 1.049 239 K CA 1.447 57.712 56.287 -0.036 0.000 0.933 239 K CB -0.509 31.987 32.500 -0.008 0.000 0.717 239 K HN 0.111 nan 8.250 nan 0.000 0.442 240 c N 0.225 118.784 118.600 -0.068 0.000 2.476 240 c HA -0.058 4.261 4.570 -0.419 0.000 0.278 240 c C 2.974 176.972 174.090 -0.153 0.000 1.274 240 c CA 1.103 57.361 56.329 -0.118 0.000 1.713 240 c CB -0.783 41.711 42.510 -0.028 0.000 2.039 240 c HN 0.685 nan 8.230 nan 0.000 0.484 241 S N 1.371 117.018 115.700 -0.088 0.000 2.382 241 S HA -0.063 4.155 4.470 -0.419 0.000 0.228 241 S C 1.990 176.528 174.600 -0.103 0.000 1.027 241 S CA 1.719 59.871 58.200 -0.080 0.000 0.991 241 S CB -0.973 62.200 63.200 -0.044 0.000 0.823 241 S HN 0.599 nan 8.310 nan 0.000 0.469 242 G N 0.823 109.562 108.800 -0.101 0.000 2.471 242 G HA2 0.240 3.949 3.960 -0.419 0.000 0.219 242 G HA3 0.240 3.949 3.960 -0.419 0.000 0.219 242 G C 1.411 176.222 174.900 -0.148 0.000 1.125 242 G CA 0.540 45.581 45.100 -0.098 0.000 0.775 242 G HN 0.796 nan 8.290 nan 0.000 0.548 243 A N 0.393 123.061 122.820 -0.255 0.000 2.195 243 A HA 0.646 4.715 4.320 -0.419 0.000 0.210 243 A C 2.554 179.848 177.584 -0.483 0.000 1.165 243 A CA 1.272 53.056 52.037 -0.422 0.000 0.806 243 A CB -0.208 18.353 19.000 -0.731 0.000 0.847 243 A HN 0.491 nan 8.150 nan 0.000 0.482 244 A N 0.913 123.532 122.820 -0.335 0.000 1.883 244 A HA -0.147 3.922 4.320 -0.419 0.000 0.217 244 A C 2.512 180.039 177.584 -0.095 0.000 1.186 244 A CA 2.355 54.258 52.037 -0.223 0.000 0.624 244 A CB -0.964 17.960 19.000 -0.127 0.000 0.822 244 A HN 0.958 nan 8.150 nan 0.000 0.444 245 S N -1.139 114.514 115.700 -0.078 0.000 2.402 245 S HA -0.132 4.087 4.470 -0.419 0.000 0.229 245 S C 1.827 176.424 174.600 -0.006 0.000 1.021 245 S CA 1.842 60.023 58.200 -0.032 0.000 0.974 245 S CB -1.089 62.091 63.200 -0.033 0.000 0.800 245 S HN 0.486 nan 8.310 nan 0.000 0.484 246 T N 1.204 115.748 114.554 -0.016 0.000 2.777 246 T HA 0.002 4.100 4.350 -0.419 0.000 0.266 246 T C 1.459 176.232 174.700 0.122 0.000 1.040 246 T CA 1.328 63.444 62.100 0.026 0.000 1.141 246 T CB -0.512 68.362 68.868 0.009 0.000 0.868 246 T HN 0.395 nan 8.240 nan 0.000 0.444 247 Y N 1.601 121.860 120.300 -0.067 0.000 2.165 247 Y HA -0.052 4.258 4.550 -0.400 0.000 0.286 247 Y C 2.637 178.513 175.900 -0.041 0.000 1.155 247 Y CA 0.578 58.636 58.100 -0.070 0.000 1.164 247 Y CB -0.724 37.703 38.460 -0.055 0.000 0.978 247 Y HN 0.104 nan 8.280 nan 0.000 0.513 248 R N 0.391 120.972 120.500 0.134 0.000 2.073 248 R HA -0.178 3.910 4.340 -0.419 0.000 0.234 248 R C 2.335 178.675 176.300 0.066 0.000 1.134 248 R CA 1.706 57.847 56.100 0.068 0.000 0.952 248 R CB -0.299 30.021 30.300 0.032 0.000 0.850 248 R HN 0.422 nan 8.270 nan 0.000 0.433 249 E N 0.395 120.632 120.200 0.062 0.000 2.051 249 E HA -0.211 3.888 4.350 -0.419 0.000 0.192 249 E C 1.961 178.630 176.600 0.115 0.000 0.991 249 E CA 1.359 57.800 56.400 0.068 0.000 0.799 249 E CB -0.054 29.668 29.700 0.036 0.000 0.748 249 E HN 0.409 nan 8.360 nan 0.000 0.449 250 L N 0.369 121.652 121.223 0.100 0.000 2.156 250 L HA -0.104 3.984 4.340 -0.419 0.000 0.208 250 L C 2.610 179.626 176.870 0.243 0.000 1.095 250 L CA 1.186 56.125 54.840 0.166 0.000 0.770 250 L CB -0.410 41.641 42.059 -0.013 0.000 0.914 250 L HN 0.183 nan 8.230 nan 0.000 0.439 251 T N 0.400 115.037 114.554 0.138 0.000 2.701 251 T HA -0.136 3.963 4.350 -0.419 0.000 0.263 251 T C 1.943 176.726 174.700 0.137 0.000 1.040 251 T CA 1.342 63.521 62.100 0.131 0.000 1.147 251 T CB -0.179 68.734 68.868 0.074 0.000 0.865 251 T HN 0.169 nan 8.240 nan 0.000 0.426 252 I N -0.076 120.563 120.570 0.115 0.000 2.208 252 I HA -0.207 3.711 4.170 -0.419 0.000 0.245 252 I C 2.238 178.424 176.117 0.117 0.000 1.097 252 I CA 1.456 62.806 61.300 0.085 0.000 1.363 252 I CB -0.389 37.649 38.000 0.063 0.000 1.051 252 I HN 0.217 nan 8.210 nan 0.000 0.413 253 Y N 1.531 121.868 120.300 0.062 0.000 2.128 253 Y HA -0.341 3.926 4.550 -0.471 0.000 0.284 253 Y C 2.542 178.485 175.900 0.071 0.000 1.154 253 Y CA 1.695 59.837 58.100 0.070 0.000 1.149 253 Y CB -0.397 38.127 38.460 0.107 0.000 0.976 253 Y HN 0.137 nan 8.280 nan 0.000 0.505 254 A N 0.063 123.012 122.820 0.214 0.000 1.877 254 A HA -0.165 3.904 4.320 -0.419 0.000 0.216 254 A C 2.298 179.884 177.584 0.002 0.000 1.186 254 A CA 1.836 53.942 52.037 0.115 0.000 0.620 254 A CB -1.168 17.971 19.000 0.231 0.000 0.822 254 A HN 0.544 nan 8.150 nan 0.000 0.443 255 L N -0.836 120.401 121.223 0.022 0.000 2.083 255 L HA -0.221 3.868 4.340 -0.419 0.000 0.209 255 L C 2.603 179.432 176.870 -0.069 0.000 1.083 255 L CA 1.793 56.624 54.840 -0.014 0.000 0.752 255 L CB -0.453 41.607 42.059 0.002 0.000 0.899 255 L HN 0.382 nan 8.230 nan 0.000 0.433 256 K N -0.747 119.593 120.400 -0.100 0.000 2.062 256 K HA -0.128 3.941 4.320 -0.419 0.000 0.205 256 K C 2.229 178.723 176.600 -0.178 0.000 1.051 256 K CA 0.800 57.004 56.287 -0.138 0.000 0.941 256 K CB -0.033 32.381 32.500 -0.144 0.000 0.719 256 K HN 0.192 nan 8.250 nan 0.000 0.440 257 Q N 0.560 120.203 119.800 -0.261 0.000 2.167 257 Q HA -0.023 4.066 4.340 -0.419 0.000 0.202 257 Q C 1.728 177.633 176.000 -0.159 0.000 0.970 257 Q CA 1.120 56.762 55.803 -0.268 0.000 0.855 257 Q CB 0.116 28.610 28.738 -0.406 0.000 0.911 257 Q HN 0.341 nan 8.270 nan 0.000 0.438 258 L N 0.815 121.961 121.223 -0.128 0.000 2.653 258 L HA 0.127 4.215 4.340 -0.419 0.000 0.231 258 L C 0.283 177.088 176.870 -0.109 0.000 1.153 258 L CA -0.293 54.484 54.840 -0.105 0.000 0.933 258 L CB 0.129 42.138 42.059 -0.084 0.000 1.175 258 L HN -0.068 nan 8.230 nan 0.000 0.473 259 D N 2.008 122.346 120.400 -0.103 0.000 2.498 259 D HA 0.257 4.645 4.640 -0.419 0.000 0.229 259 D C -0.396 175.850 176.300 -0.090 0.000 1.188 259 D CA 0.321 54.263 54.000 -0.096 0.000 1.028 259 D CB -0.095 40.651 40.800 -0.090 0.000 1.087 259 D HN 0.121 nan 8.370 nan 0.000 0.510 260 L N 3.526 124.680 121.223 -0.115 0.000 2.354 260 L HA 0.420 4.508 4.340 -0.419 0.000 0.269 260 L C -1.400 175.416 176.870 -0.091 0.000 1.005 260 L CA -2.292 52.493 54.840 -0.091 0.000 0.819 260 L CB 2.060 44.047 42.059 -0.121 0.000 1.311 260 L HN 0.013 nan 8.230 nan 0.000 0.423 261 P HA -0.174 nan 4.420 nan 0.000 0.219 261 P C 0.807 178.136 177.300 0.049 0.000 1.146 261 P CA 1.300 64.422 63.100 0.036 0.000 0.808 261 P CB -0.041 31.701 31.700 0.069 0.000 0.779 262 H N -2.768 116.285 119.070 -0.028 0.000 2.529 262 H HA 0.267 4.572 4.556 -0.417 0.000 0.277 262 H C -0.053 175.253 175.328 -0.037 0.000 1.004 262 H CA -0.079 55.952 56.048 -0.029 0.000 1.167 262 H CB -0.528 29.222 29.762 -0.021 0.000 1.445 262 H HN -0.078 nan 8.280 nan 0.000 0.554 263 V N 1.293 120.984 119.914 -0.371 0.000 2.667 263 V HA 0.676 4.545 4.120 -0.419 0.000 0.308 263 V C 0.047 176.042 176.094 -0.165 0.000 1.048 263 V CA -0.576 61.541 62.300 -0.305 0.000 0.928 263 V CB 1.536 33.146 31.823 -0.354 0.000 1.004 263 V HN 0.623 nan 8.190 nan 0.000 0.444 264 A N 5.532 128.279 122.820 -0.122 0.000 2.356 264 A HA 0.900 4.969 4.320 -0.419 0.000 0.310 264 A C -0.755 176.772 177.584 -0.095 0.000 1.075 264 A CA -0.600 51.363 52.037 -0.123 0.000 0.746 264 A CB 1.285 20.235 19.000 -0.084 0.000 1.221 264 A HN 0.787 nan 8.150 nan 0.000 0.443 265 M N 1.774 121.268 119.600 -0.177 0.000 2.436 265 M HA 0.490 4.719 4.480 -0.419 0.000 0.331 265 M C -1.736 174.399 176.300 -0.275 0.000 1.135 265 M CA -0.227 55.015 55.300 -0.096 0.000 0.987 265 M CB 1.840 34.414 32.600 -0.044 0.000 1.687 265 M HN 0.698 nan 8.290 nan 0.000 0.445 266 Y N 2.283 122.606 120.300 0.040 0.000 2.331 266 Y HA 0.485 4.780 4.550 -0.425 0.000 0.334 266 Y C -0.164 175.745 175.900 0.014 0.000 0.960 266 Y CA -0.655 57.450 58.100 0.007 0.000 1.130 266 Y CB 1.483 39.943 38.460 0.000 0.000 1.164 266 Y HN 0.580 nan 8.280 nan 0.000 0.458 267 M N 2.527 122.220 119.600 0.156 0.000 2.233 267 M HA 0.097 4.326 4.480 -0.419 0.000 0.350 267 M C -0.203 176.179 176.300 0.136 0.000 1.176 267 M CA -0.045 55.361 55.300 0.176 0.000 1.150 267 M CB 0.507 33.278 32.600 0.284 0.000 1.530 267 M HN 0.692 nan 8.290 nan 0.000 0.459 268 D N 1.963 122.449 120.400 0.143 0.000 2.414 268 D HA 0.282 4.671 4.640 -0.419 0.000 0.242 268 D C -0.399 175.990 176.300 0.149 0.000 1.129 268 D CA 0.292 54.357 54.000 0.108 0.000 0.885 268 D CB 0.789 41.644 40.800 0.092 0.000 1.198 268 D HN 0.641 nan 8.370 nan 0.000 0.437 269 A N 3.268 126.125 122.820 0.062 0.000 2.806 269 A HA 0.635 4.704 4.320 -0.419 0.000 0.266 269 A C 0.878 178.507 177.584 0.074 0.000 0.926 269 A CA 0.212 52.246 52.037 -0.005 0.000 1.068 269 A CB -0.293 18.558 19.000 -0.249 0.000 1.189 269 A HN 0.974 nan 8.150 nan 0.000 0.481 270 G N 0.754 109.551 108.800 -0.005 0.000 2.566 270 G HA2 -0.001 3.708 3.960 -0.419 0.000 0.280 270 G HA3 -0.001 3.708 3.960 -0.419 0.000 0.280 270 G C -0.080 174.948 174.900 0.214 0.000 1.225 270 G CA 1.081 46.146 45.100 -0.058 0.000 0.966 270 G HN 2.441 nan 8.290 nan 0.000 0.560 271 H N -4.116 114.983 119.070 0.049 0.000 2.948 271 H HA 0.785 5.088 4.556 -0.421 0.000 0.315 271 H C 1.144 176.178 175.328 -0.489 0.000 1.360 271 H CA 0.425 56.474 56.048 0.002 0.000 1.125 271 H CB 0.811 30.631 29.762 0.097 0.000 1.844 271 H HN 1.406 nan 8.280 nan 0.000 0.529 272 A N 0.369 123.037 122.820 -0.254 0.000 1.948 272 A HA -0.040 4.029 4.320 -0.419 0.000 0.220 272 A C 2.105 179.267 177.584 -0.704 0.000 1.177 272 A CA 1.920 53.659 52.037 -0.497 0.000 0.636 272 A CB -1.483 17.565 19.000 0.080 0.000 0.815 272 A HN 0.955 nan 8.150 nan 0.000 0.449 273 G N -3.602 104.663 108.800 -0.892 0.000 3.088 273 G HA2 0.156 3.865 3.960 -0.419 0.000 0.212 273 G HA3 0.156 3.865 3.960 -0.419 0.000 0.212 273 G C 0.816 175.324 174.900 -0.654 0.000 1.173 273 G CA 0.637 44.703 45.100 -1.723 0.000 0.779 273 G HN 0.558 nan 8.290 nan 0.000 0.540 274 W N -0.163 120.578 121.300 -0.930 0.000 4.165 274 W HA 0.338 4.746 4.660 -0.421 0.000 0.196 274 W C 1.542 177.884 176.519 -0.295 0.000 1.586 274 W CA 0.255 57.262 57.345 -0.563 0.000 2.518 274 W CB -0.435 28.529 29.460 -0.827 0.000 1.322 274 W HN -0.007 nan 8.180 nan 0.000 0.690 275 L N 1.199 122.229 121.223 -0.322 0.000 2.492 275 L HA 0.202 4.291 4.340 -0.419 0.000 0.223 275 L C 2.145 178.751 176.870 -0.440 0.000 1.132 275 L CA 1.040 55.673 54.840 -0.345 0.000 0.850 275 L CB -1.047 40.786 42.059 -0.375 0.000 0.966 275 L HN 0.218 nan 8.230 nan 0.000 0.454 276 G N -0.931 107.421 108.800 -0.748 0.000 2.712 276 G HA2 -0.132 3.577 3.960 -0.419 0.000 0.212 276 G HA3 -0.132 3.577 3.960 -0.419 0.000 0.212 276 G C 0.061 174.815 174.900 -0.244 0.000 1.142 276 G CA -0.515 44.217 45.100 -0.613 0.000 0.789 276 G HN 0.161 nan 8.290 nan 0.000 0.535 277 W N 0.727 121.916 121.300 -0.184 0.000 2.295 277 W HA 0.281 4.689 4.660 -0.421 0.000 0.335 277 W C -1.228 175.279 176.519 -0.020 0.000 1.351 277 W CA -1.703 55.611 57.345 -0.052 0.000 1.273 277 W CB 0.596 30.034 29.460 -0.037 0.000 1.214 277 W HN 0.022 nan 8.180 nan 0.000 0.563 278 P HA -0.299 nan 4.420 nan 0.000 0.217 278 P C 1.357 178.749 177.300 0.154 0.000 1.148 278 P CA 2.812 66.007 63.100 0.158 0.000 0.828 278 P CB 0.043 31.831 31.700 0.147 0.000 0.783 279 A N -0.431 122.494 122.820 0.175 0.000 1.898 279 A HA -0.182 3.887 4.320 -0.419 0.000 0.216 279 A C 2.082 179.732 177.584 0.110 0.000 1.181 279 A CA 1.659 53.770 52.037 0.124 0.000 0.620 279 A CB -1.251 17.807 19.000 0.098 0.000 0.819 279 A HN 0.131 nan 8.150 nan 0.000 0.442 280 N N -0.397 118.378 118.700 0.126 0.000 2.409 280 N HA -0.003 4.485 4.740 -0.419 0.000 0.179 280 N C 1.503 177.060 175.510 0.077 0.000 1.032 280 N CA 0.773 53.878 53.050 0.092 0.000 0.898 280 N CB -0.254 38.288 38.487 0.093 0.000 0.971 280 N HN 0.622 nan 8.380 nan 0.000 0.441 281 I N 0.618 121.236 120.570 0.081 0.000 2.286 281 I HA -0.221 3.697 4.170 -0.419 0.000 0.245 281 I C 2.347 178.574 176.117 0.184 0.000 1.104 281 I CA 0.991 62.331 61.300 0.066 0.000 1.397 281 I CB 0.140 38.179 38.000 0.065 0.000 1.072 281 I HN 0.115 nan 8.210 nan 0.000 0.417 282 Q N 0.658 120.557 119.800 0.166 0.000 2.046 282 Q HA -0.144 3.944 4.340 -0.419 0.000 0.200 282 Q C -0.660 175.446 176.000 0.176 0.000 0.975 282 Q CA 1.572 57.482 55.803 0.178 0.000 0.836 282 Q CB -0.667 28.150 28.738 0.132 0.000 0.896 282 Q HN 0.367 nan 8.270 nan 0.000 0.428 283 P HA -0.176 nan 4.420 nan 0.000 0.216 283 P C 0.687 178.086 177.300 0.165 0.000 1.153 283 P CA 2.012 65.185 63.100 0.122 0.000 0.858 283 P CB -0.174 31.578 31.700 0.087 0.000 0.789 284 A N 0.066 123.016 122.820 0.217 0.000 1.877 284 A HA -0.101 3.968 4.320 -0.419 0.000 0.216 284 A C 2.379 180.320 177.584 0.594 0.000 1.186 284 A CA 2.204 54.459 52.037 0.365 0.000 0.620 284 A CB -1.627 17.553 19.000 0.299 0.000 0.822 284 A HN 0.194 nan 8.150 nan 0.000 0.443 285 A N -0.262 122.916 122.820 0.596 0.000 1.908 285 A HA -0.223 3.846 4.320 -0.419 0.000 0.218 285 A C 1.928 179.694 177.584 0.304 0.000 1.181 285 A CA 1.890 54.205 52.037 0.463 0.000 0.627 285 A CB -0.600 18.599 19.000 0.332 0.000 0.818 285 A HN 0.644 nan 8.150 nan 0.000 0.445 286 E N -0.758 119.580 120.200 0.230 0.000 2.051 286 E HA -0.172 3.926 4.350 -0.419 0.000 0.192 286 E C 2.007 178.689 176.600 0.136 0.000 0.991 286 E CA 1.217 57.711 56.400 0.157 0.000 0.799 286 E CB -0.242 29.526 29.700 0.113 0.000 0.748 286 E HN 0.619 nan 8.360 nan 0.000 0.449 287 L N -0.132 121.159 121.223 0.114 0.000 2.017 287 L HA -0.180 3.909 4.340 -0.419 0.000 0.208 287 L C 2.006 178.857 176.870 -0.032 0.000 1.073 287 L CA 1.362 56.195 54.840 -0.011 0.000 0.745 287 L CB -0.144 41.842 42.059 -0.123 0.000 0.894 287 L HN 0.065 nan 8.230 nan 0.000 0.432 288 F N -0.186 119.860 119.950 0.160 0.000 2.146 288 F HA -0.142 4.130 4.527 -0.425 0.000 0.298 288 F C 2.544 178.464 175.800 0.201 0.000 1.096 288 F CA 1.246 59.362 58.000 0.194 0.000 1.275 288 F CB -0.919 38.225 39.000 0.240 0.000 1.008 288 F HN 0.159 nan 8.300 nan 0.000 0.480 289 A N -0.445 122.600 122.820 0.375 0.000 1.930 289 A HA -0.214 3.854 4.320 -0.419 0.000 0.217 289 A C 2.118 179.793 177.584 0.152 0.000 1.175 289 A CA 1.838 54.048 52.037 0.289 0.000 0.627 289 A CB -0.601 18.543 19.000 0.240 0.000 0.815 289 A HN 0.269 nan 8.150 nan 0.000 0.443 290 K N 0.050 120.514 120.400 0.106 0.000 2.057 290 K HA 0.032 4.101 4.320 -0.419 0.000 0.206 290 K C 1.599 178.209 176.600 0.015 0.000 1.050 290 K CA 1.338 57.652 56.287 0.046 0.000 0.935 290 K CB -0.443 32.076 32.500 0.032 0.000 0.715 290 K HN 0.471 nan 8.250 nan 0.000 0.439 291 I N -0.026 120.555 120.570 0.017 0.000 2.226 291 I HA -0.294 3.625 4.170 -0.419 0.000 0.245 291 I C 2.017 178.124 176.117 -0.017 0.000 1.100 291 I CA 1.264 62.563 61.300 -0.002 0.000 1.374 291 I CB -0.353 37.646 38.000 -0.002 0.000 1.057 291 I HN 0.220 nan 8.210 nan 0.000 0.413 292 Y N 1.640 121.807 120.300 -0.221 0.000 2.128 292 Y HA -0.330 3.966 4.550 -0.424 0.000 0.284 292 Y C 2.563 178.308 175.900 -0.258 0.000 1.154 292 Y CA 2.147 60.002 58.100 -0.409 0.000 1.149 292 Y CB -0.434 37.468 38.460 -0.929 0.000 0.976 292 Y HN 0.204 nan 8.280 nan 0.000 0.505 293 E N -0.376 119.719 120.200 -0.176 0.000 2.051 293 E HA -0.237 3.862 4.350 -0.419 0.000 0.192 293 E C 1.539 178.038 176.600 -0.168 0.000 0.991 293 E CA 1.652 57.936 56.400 -0.194 0.000 0.799 293 E CB -0.161 29.499 29.700 -0.066 0.000 0.748 293 E HN 0.506 nan 8.360 nan 0.000 0.449 294 D N -0.222 120.115 120.400 -0.105 0.000 2.269 294 D HA -0.066 4.322 4.640 -0.419 0.000 0.208 294 D C 1.377 177.623 176.300 -0.090 0.000 0.963 294 D CA 0.929 54.882 54.000 -0.077 0.000 0.864 294 D CB -0.030 40.746 40.800 -0.040 0.000 0.936 294 D HN 0.244 nan 8.370 nan 0.000 0.505 295 A N -0.137 122.608 122.820 -0.125 0.000 2.238 295 A HA 0.386 4.455 4.320 -0.419 0.000 0.208 295 A C 1.714 179.193 177.584 -0.176 0.000 1.177 295 A CA 0.934 52.895 52.037 -0.126 0.000 0.804 295 A CB -0.255 18.676 19.000 -0.114 0.000 0.823 295 A HN 0.221 nan 8.150 nan 0.000 0.482 296 G N -0.217 108.451 108.800 -0.220 0.000 2.137 296 G HA2 -0.271 3.437 3.960 -0.419 0.000 0.237 296 G HA3 -0.271 3.437 3.960 -0.419 0.000 0.237 296 G C 0.219 174.919 174.900 -0.334 0.000 1.002 296 G CA 0.183 45.147 45.100 -0.226 0.000 0.702 296 G HN 0.694 nan 8.290 nan 0.000 0.515 297 K N -1.601 118.445 120.400 -0.591 0.000 3.689 297 K HA -0.172 3.897 4.320 -0.419 0.000 0.276 297 K C -2.209 174.121 176.600 -0.450 0.000 0.932 297 K CA 0.778 56.494 56.287 -0.952 0.000 0.758 297 K CB -1.141 30.864 32.500 -0.825 0.000 1.500 297 K HN 0.508 nan 8.250 nan 0.000 0.448 298 P HA -0.027 nan 4.420 nan 0.000 0.268 298 P C 0.755 178.016 177.300 -0.065 0.000 1.204 298 P CA -0.249 62.768 63.100 -0.139 0.000 0.768 298 P CB 0.765 32.401 31.700 -0.107 0.000 0.842 299 R N 3.439 123.905 120.500 -0.058 0.000 2.103 299 R HA -0.233 3.856 4.340 -0.419 0.000 0.242 299 R C 1.632 177.914 176.300 -0.029 0.000 1.142 299 R CA 2.195 58.277 56.100 -0.030 0.000 0.960 299 R CB -0.821 29.457 30.300 -0.036 0.000 0.858 299 R HN 0.559 nan 8.270 nan 0.000 0.439 300 A N 0.523 123.311 122.820 -0.053 0.000 2.119 300 A HA 0.042 4.110 4.320 -0.419 0.000 0.217 300 A C 0.888 178.417 177.584 -0.090 0.000 1.153 300 A CA 0.406 52.396 52.037 -0.078 0.000 0.692 300 A CB 0.077 19.020 19.000 -0.096 0.000 0.799 300 A HN 0.132 nan 8.150 nan 0.000 0.458 301 V N 1.286 121.178 119.914 -0.036 0.000 2.397 301 V HA 0.101 3.970 4.120 -0.419 0.000 0.262 301 V C 1.493 177.547 176.094 -0.067 0.000 1.047 301 V CA 0.333 62.616 62.300 -0.030 0.000 1.003 301 V CB 0.398 32.276 31.823 0.092 0.000 1.037 301 V HN 0.586 nan 8.190 nan 0.000 0.480 302 R N 3.805 124.133 120.500 -0.286 0.000 2.173 302 R HA 0.347 4.436 4.340 -0.419 0.000 0.208 302 R C 0.913 177.010 176.300 -0.338 0.000 1.035 302 R CA 1.241 57.126 56.100 -0.359 0.000 1.004 302 R CB 0.245 30.154 30.300 -0.652 0.000 0.917 302 R HN 0.858 nan 8.270 nan 0.000 0.462 303 G N -1.465 107.123 108.800 -0.354 0.000 2.534 303 G HA2 0.150 3.858 3.960 -0.419 0.000 0.142 303 G HA3 0.150 3.858 3.960 -0.419 0.000 0.142 303 G C -1.736 173.013 174.900 -0.252 0.000 1.178 303 G CA -0.498 44.364 45.100 -0.397 0.000 1.037 303 G HN 0.037 nan 8.290 nan 0.000 0.474 304 L N 0.463 121.439 121.223 -0.411 0.000 2.371 304 L HA 0.807 4.895 4.340 -0.419 0.000 0.262 304 L C 0.201 177.026 176.870 -0.074 0.000 1.006 304 L CA -1.025 53.625 54.840 -0.316 0.000 0.818 304 L CB 2.269 43.922 42.059 -0.676 0.000 1.354 304 L HN 0.940 nan 8.230 nan 0.000 0.415 305 A N 0.855 123.685 122.820 0.017 0.000 2.305 305 A HA 0.817 4.886 4.320 -0.419 0.000 0.322 305 A C -0.197 177.453 177.584 0.111 0.000 1.187 305 A CA -0.350 51.697 52.037 0.017 0.000 0.825 305 A CB 1.181 20.143 19.000 -0.064 0.000 1.164 305 A HN 0.710 nan 8.150 nan 0.000 0.498 306 T N -0.985 113.673 114.554 0.172 0.000 2.916 306 T HA 0.542 4.640 4.350 -0.419 0.000 0.292 306 T C 0.186 175.020 174.700 0.223 0.000 1.064 306 T CA -0.248 62.008 62.100 0.260 0.000 1.011 306 T CB 1.312 70.406 68.868 0.377 0.000 1.152 306 T HN 1.153 nan 8.240 nan 0.000 0.510 307 N N -0.490 118.372 118.700 0.271 0.000 2.800 307 N HA -0.153 4.335 4.740 -0.419 0.000 0.250 307 N C -0.307 175.259 175.510 0.093 0.000 1.078 307 N CA 0.831 53.999 53.050 0.197 0.000 0.804 307 N CB -1.683 36.923 38.487 0.198 0.000 1.135 307 N HN 0.705 nan 8.380 nan 0.000 0.565 308 V N 0.696 120.671 119.914 0.102 0.000 2.493 308 V HA 0.321 4.190 4.120 -0.419 0.000 0.292 308 V C 1.712 177.829 176.094 0.037 0.000 1.016 308 V CA 0.849 63.187 62.300 0.064 0.000 1.097 308 V CB 0.254 32.107 31.823 0.050 0.000 0.947 308 V HN 0.652 nan 8.190 nan 0.000 0.479 309 A N 3.607 126.419 122.820 -0.015 0.000 2.861 309 A HA -0.220 3.848 4.320 -0.419 0.000 0.261 309 A C 0.798 178.172 177.584 -0.350 0.000 1.351 309 A CA 1.536 53.489 52.037 -0.139 0.000 0.904 309 A CB -1.923 17.024 19.000 -0.088 0.000 1.076 309 A HN 0.803 nan 8.150 nan 0.000 0.729 310 N N -2.365 116.116 118.700 -0.365 0.000 2.879 310 N HA 0.730 5.218 4.740 -0.419 0.000 0.329 310 N C 0.110 175.270 175.510 -0.583 0.000 1.337 310 N CA 0.045 52.746 53.050 -0.581 0.000 0.844 310 N CB 0.716 38.945 38.487 -0.431 0.000 1.236 310 N HN 0.204 nan 8.380 nan 0.000 0.601 311 Y N -0.983 119.329 120.300 0.020 0.000 2.717 311 Y HA 0.367 4.667 4.550 -0.416 0.000 0.250 311 Y C -0.200 175.765 175.900 0.109 0.000 1.149 311 Y CA -0.777 57.352 58.100 0.049 0.000 1.211 311 Y CB -0.050 38.428 38.460 0.030 0.000 1.289 311 Y HN 0.193 nan 8.280 nan 0.000 0.552 312 N N 1.811 120.672 118.700 0.269 0.000 2.453 312 N HA 0.288 4.776 4.740 -0.419 0.000 0.253 312 N C 0.291 175.946 175.510 0.242 0.000 1.252 312 N CA 0.169 53.409 53.050 0.316 0.000 0.917 312 N CB 0.763 39.482 38.487 0.386 0.000 1.117 312 N HN 0.279 nan 8.380 nan 0.000 0.442 313 A N 1.536 124.481 122.820 0.209 0.000 2.445 313 A HA -0.005 4.063 4.320 -0.419 0.000 0.242 313 A C 1.252 178.958 177.584 0.203 0.000 1.075 313 A CA -0.566 51.570 52.037 0.165 0.000 0.777 313 A CB -0.059 19.005 19.000 0.107 0.000 1.013 313 A HN 0.926 nan 8.150 nan 0.000 0.493 314 W N 2.213 123.524 121.300 0.018 0.000 2.352 314 W HA -0.008 4.400 4.660 -0.419 0.000 0.322 314 W C 0.214 176.758 176.519 0.041 0.000 1.208 314 W CA 1.625 58.979 57.345 0.014 0.000 1.286 314 W CB -0.020 29.353 29.460 -0.145 0.000 1.167 314 W HN 0.622 nan 8.180 nan 0.000 0.469 315 S N 0.838 116.329 115.700 -0.349 0.000 2.720 315 S HA 0.436 4.655 4.470 -0.419 0.000 0.278 315 S C -1.473 173.079 174.600 -0.080 0.000 1.172 315 S CA -0.591 57.377 58.200 -0.387 0.000 1.019 315 S CB 1.076 63.919 63.200 -0.594 0.000 1.049 315 S HN 0.052 nan 8.310 nan 0.000 0.483 316 V N 4.853 124.783 119.914 0.025 0.000 2.823 316 V HA 0.664 4.533 4.120 -0.419 0.000 0.312 316 V C 1.046 177.224 176.094 0.141 0.000 1.072 316 V CA 0.054 62.399 62.300 0.075 0.000 0.937 316 V CB 2.292 34.151 31.823 0.060 0.000 1.013 316 V HN 1.057 nan 8.190 nan 0.000 0.430 317 S N 3.006 118.739 115.700 0.055 0.000 2.470 317 S HA 0.102 4.320 4.470 -0.419 0.000 0.225 317 S C 0.877 175.453 174.600 -0.040 0.000 1.006 317 S CA 0.714 58.946 58.200 0.053 0.000 0.934 317 S CB 0.052 63.259 63.200 0.011 0.000 0.778 317 S HN 0.792 nan 8.310 nan 0.000 0.517 318 S N 2.982 118.590 115.700 -0.154 0.000 2.478 318 S HA 0.598 4.817 4.470 -0.419 0.000 0.312 318 S C -3.038 171.201 174.600 -0.602 0.000 1.094 318 S CA -1.900 56.105 58.200 -0.325 0.000 1.081 318 S CB 0.924 63.991 63.200 -0.221 0.000 1.007 318 S HN 0.080 nan 8.310 nan 0.000 0.475 319 P HA 0.274 nan 4.420 nan 0.000 0.271 319 P C -2.599 174.288 177.300 -0.688 0.000 1.226 319 P CA -1.119 61.282 63.100 -1.164 0.000 0.765 319 P CB -0.371 30.660 31.700 -1.114 0.000 0.835 320 P HA 0.046 nan 4.420 nan 0.000 0.266 320 P C -1.831 174.940 177.300 -0.881 0.000 1.195 320 P CA -1.008 61.609 63.100 -0.804 0.000 0.768 320 P CB -0.440 30.588 31.700 -1.121 0.000 0.838 321 P HA -0.182 nan 4.420 nan 0.000 0.216 321 P C 1.040 178.110 177.300 -0.382 0.000 1.150 321 P CA 1.473 64.323 63.100 -0.418 0.000 0.837 321 P CB -0.550 31.013 31.700 -0.229 0.000 0.786 322 Y N -1.171 118.999 120.300 -0.217 0.000 2.574 322 Y HA -0.032 4.266 4.550 -0.419 0.000 0.294 322 Y C 1.898 177.658 175.900 -0.234 0.000 1.142 322 Y CA 1.142 59.136 58.100 -0.176 0.000 1.314 322 Y CB -2.386 35.976 38.460 -0.163 0.000 0.991 322 Y HN -0.027 nan 8.280 nan 0.000 0.555 323 T N -3.066 111.103 114.554 -0.641 0.000 3.067 323 T HA 0.031 4.129 4.350 -0.419 0.000 0.261 323 T C 0.956 175.537 174.700 -0.197 0.000 1.110 323 T CA 0.345 62.022 62.100 -0.705 0.000 1.113 323 T CB -0.523 67.679 68.868 -1.110 0.000 0.917 323 T HN 0.259 nan 8.240 nan 0.000 0.499 324 S N 3.229 118.847 115.700 -0.136 0.000 2.562 324 S HA 0.322 4.540 4.470 -0.419 0.000 0.281 324 S C -1.712 173.009 174.600 0.203 0.000 1.333 324 S CA -1.123 57.066 58.200 -0.018 0.000 1.052 324 S CB 0.633 63.797 63.200 -0.061 0.000 0.884 324 S HN 0.364 nan 8.310 nan 0.000 0.506 325 P HA 0.215 nan 4.420 nan 0.000 0.250 325 P C -0.795 176.580 177.300 0.123 0.000 1.808 325 P CA -0.439 62.761 63.100 0.167 0.000 1.117 325 P CB -0.318 31.495 31.700 0.188 0.000 1.602 326 N N 2.813 121.434 118.700 -0.131 0.000 2.411 326 N HA 0.081 4.569 4.740 -0.419 0.000 0.259 326 N C -1.191 174.212 175.510 -0.179 0.000 1.103 326 N CA -2.007 50.771 53.050 -0.453 0.000 0.954 326 N CB 1.094 38.837 38.487 -1.239 0.000 1.085 326 N HN 0.040 nan 8.380 nan 0.000 0.485 327 P HA -0.045 nan 4.420 nan 0.000 0.223 327 P C -0.505 176.733 177.300 -0.104 0.000 1.151 327 P CA 0.801 63.886 63.100 -0.025 0.000 0.787 327 P CB 0.307 32.021 31.700 0.023 0.000 0.788 328 N N 0.711 119.329 118.700 -0.135 0.000 3.034 328 N HA 0.053 4.541 4.740 -0.419 0.000 0.265 328 N C 0.473 175.908 175.510 -0.126 0.000 1.166 328 N CA -0.294 52.668 53.050 -0.147 0.000 1.081 328 N CB -0.239 38.216 38.487 -0.054 0.000 1.378 328 N HN 0.344 nan 8.380 nan 0.000 0.520 329 Y N -0.719 119.446 120.300 -0.226 0.000 2.457 329 Y HA 0.278 4.577 4.550 -0.419 0.000 0.263 329 Y C -0.306 175.542 175.900 -0.086 0.000 1.164 329 Y CA -0.883 57.088 58.100 -0.215 0.000 1.274 329 Y CB 0.139 38.348 38.460 -0.419 0.000 1.097 329 Y HN 0.077 nan 8.280 nan 0.000 0.523 330 D N -1.911 118.341 120.400 -0.248 0.000 2.610 330 D HA 0.168 4.557 4.640 -0.419 0.000 0.271 330 D C 0.483 176.796 176.300 0.021 0.000 1.174 330 D CA -0.724 53.250 54.000 -0.044 0.000 0.949 330 D CB 0.652 41.370 40.800 -0.136 0.000 1.430 330 D HN -0.130 nan 8.370 nan 0.000 0.467 331 E N -0.040 120.220 120.200 0.100 0.000 2.208 331 E HA -0.131 3.968 4.350 -0.419 0.000 0.193 331 E C 1.494 178.079 176.600 -0.024 0.000 0.988 331 E CA 0.808 57.334 56.400 0.210 0.000 0.828 331 E CB -0.038 29.907 29.700 0.410 0.000 0.763 331 E HN 0.606 nan 8.360 nan 0.000 0.478 332 K N 0.228 120.327 120.400 -0.502 0.000 2.057 332 K HA -0.181 3.888 4.320 -0.419 0.000 0.207 332 K C 1.963 178.303 176.600 -0.433 0.000 1.049 332 K CA 1.346 57.105 56.287 -0.879 0.000 0.931 332 K CB -0.104 31.525 32.500 -1.451 0.000 0.714 332 K HN 0.098 nan 8.250 nan 0.000 0.440 333 H N -1.237 117.605 119.070 -0.381 0.000 2.319 333 H HA -0.170 4.134 4.556 -0.420 0.000 0.299 333 H C 1.801 177.071 175.328 -0.095 0.000 1.092 333 H CA 2.159 58.053 56.048 -0.257 0.000 1.302 333 H CB -0.386 29.149 29.762 -0.378 0.000 1.373 333 H HN 0.279 nan 8.280 nan 0.000 0.497 334 Y N 0.951 121.203 120.300 -0.081 0.000 2.097 334 Y HA -0.208 4.089 4.550 -0.421 0.000 0.282 334 Y C 2.192 178.030 175.900 -0.102 0.000 1.152 334 Y CA 1.475 59.519 58.100 -0.093 0.000 1.136 334 Y CB -0.821 37.587 38.460 -0.088 0.000 0.975 334 Y HN 0.168 nan 8.280 nan 0.000 0.498 335 I N 0.170 120.535 120.570 -0.342 0.000 2.315 335 I HA -0.259 3.660 4.170 -0.419 0.000 0.248 335 I C 2.282 178.227 176.117 -0.286 0.000 1.117 335 I CA 1.606 62.526 61.300 -0.633 0.000 1.404 335 I CB -0.375 37.168 38.000 -0.763 0.000 1.071 335 I HN 0.270 nan 8.210 nan 0.000 0.419 336 E N 0.647 120.776 120.200 -0.118 0.000 2.208 336 E HA -0.150 3.949 4.350 -0.419 0.000 0.193 336 E C 2.263 178.889 176.600 0.043 0.000 0.988 336 E CA 1.049 57.473 56.400 0.040 0.000 0.828 336 E CB -0.044 29.652 29.700 -0.006 0.000 0.763 336 E HN 0.510 nan 8.360 nan 0.000 0.478 337 A N 0.523 123.363 122.820 0.033 0.000 1.970 337 A HA -0.094 3.975 4.320 -0.419 0.000 0.216 337 A C 1.791 179.462 177.584 0.146 0.000 1.170 337 A CA 0.567 52.657 52.037 0.089 0.000 0.645 337 A CB -0.261 18.806 19.000 0.112 0.000 0.816 337 A HN 0.240 nan 8.150 nan 0.000 0.447 338 F N 0.739 120.624 119.950 -0.109 0.000 2.219 338 F HA 0.084 4.358 4.527 -0.422 0.000 0.294 338 F C 2.169 177.899 175.800 -0.116 0.000 1.086 338 F CA 1.077 59.007 58.000 -0.116 0.000 1.330 338 F CB -0.429 38.376 39.000 -0.324 0.000 1.047 338 F HN 0.233 nan 8.300 nan 0.000 0.495 339 R N 1.209 121.628 120.500 -0.135 0.000 2.083 339 R HA -0.105 3.983 4.340 -0.419 0.000 0.237 339 R C -0.957 175.191 176.300 -0.253 0.000 1.137 339 R CA 1.994 57.915 56.100 -0.299 0.000 0.951 339 R CB -2.024 27.958 30.300 -0.530 0.000 0.851 339 R HN 0.153 nan 8.270 nan 0.000 0.434 340 P HA -0.120 nan 4.420 nan 0.000 0.216 340 P C 1.089 178.369 177.300 -0.034 0.000 1.150 340 P CA 1.373 64.441 63.100 -0.054 0.000 0.837 340 P CB -0.106 31.607 31.700 0.020 0.000 0.786 341 L N -1.835 119.387 121.223 -0.001 0.000 2.056 341 L HA -0.137 3.952 4.340 -0.419 0.000 0.207 341 L C 2.486 179.350 176.870 -0.011 0.000 1.078 341 L CA 1.223 56.088 54.840 0.040 0.000 0.749 341 L CB -1.022 41.121 42.059 0.139 0.000 0.901 341 L HN -0.056 nan 8.230 nan 0.000 0.433 342 L N -0.251 120.887 121.223 -0.142 0.000 2.056 342 L HA -0.204 3.884 4.340 -0.419 0.000 0.207 342 L C 2.628 179.434 176.870 -0.107 0.000 1.078 342 L CA 1.317 56.038 54.840 -0.198 0.000 0.749 342 L CB -0.435 41.292 42.059 -0.553 0.000 0.901 342 L HN 0.281 nan 8.230 nan 0.000 0.433 343 E N 0.348 120.461 120.200 -0.145 0.000 2.110 343 E HA -0.234 3.865 4.350 -0.419 0.000 0.193 343 E C 2.182 178.776 176.600 -0.010 0.000 0.988 343 E CA 1.129 57.478 56.400 -0.085 0.000 0.804 343 E CB 0.001 29.632 29.700 -0.115 0.000 0.745 343 E HN 0.445 nan 8.360 nan 0.000 0.458 344 A N 0.736 123.556 122.820 -0.000 0.000 2.015 344 A HA -0.088 3.980 4.320 -0.419 0.000 0.219 344 A C 1.925 179.537 177.584 0.046 0.000 1.163 344 A CA 1.100 53.153 52.037 0.027 0.000 0.646 344 A CB -0.228 18.792 19.000 0.033 0.000 0.806 344 A HN 0.138 nan 8.150 nan 0.000 0.448 345 R N -1.353 119.182 120.500 0.058 0.000 2.426 345 R HA 0.289 4.377 4.340 -0.419 0.000 0.263 345 R C 0.949 177.320 176.300 0.118 0.000 0.961 345 R CA 0.513 56.664 56.100 0.085 0.000 1.086 345 R CB 0.060 30.420 30.300 0.100 0.000 1.186 345 R HN 0.624 nan 8.270 nan 0.000 0.537 346 G N 0.718 109.588 108.800 0.117 0.000 2.141 346 G HA2 -0.258 3.451 3.960 -0.419 0.000 0.231 346 G HA3 -0.258 3.451 3.960 -0.419 0.000 0.231 346 G C -0.424 174.639 174.900 0.271 0.000 0.984 346 G CA -0.443 44.750 45.100 0.155 0.000 0.660 346 G HN 0.301 nan 8.290 nan 0.000 0.525 347 F N 2.672 122.602 119.950 -0.034 0.000 2.552 347 F HA 0.561 4.835 4.527 -0.421 0.000 0.369 347 F C -2.381 173.233 175.800 -0.310 0.000 1.112 347 F CA -3.629 54.218 58.000 -0.255 0.000 1.129 347 F CB 1.872 40.664 39.000 -0.348 0.000 1.360 347 F HN -0.044 nan 8.300 nan 0.000 0.473 348 P HA 0.188 nan 4.420 nan 0.000 0.220 348 P C -0.280 176.795 177.300 -0.375 0.000 1.806 348 P CA 0.083 63.065 63.100 -0.196 0.000 0.976 348 P CB -0.120 31.547 31.700 -0.055 0.000 1.952 349 A N 2.854 125.209 122.820 -0.775 0.000 2.488 349 A HA 0.187 4.255 4.320 -0.419 0.000 0.249 349 A C 0.670 177.872 177.584 -0.637 0.000 1.083 349 A CA -0.079 51.337 52.037 -1.036 0.000 0.768 349 A CB 0.114 18.051 19.000 -1.772 0.000 1.017 349 A HN 0.301 nan 8.150 nan 0.000 0.496 350 Q N 0.459 120.012 119.800 -0.411 0.000 2.260 350 Q HA 0.567 4.655 4.340 -0.419 0.000 0.238 350 Q C -1.301 174.550 176.000 -0.248 0.000 0.948 350 Q CA 0.176 55.905 55.803 -0.124 0.000 0.895 350 Q CB 1.234 29.997 28.738 0.042 0.000 1.218 350 Q HN 0.616 nan 8.270 nan 0.000 0.470 351 F N 0.685 120.639 119.950 0.006 0.000 2.546 351 F HA 0.525 4.803 4.527 -0.416 0.000 0.320 351 F C 0.367 176.060 175.800 -0.177 0.000 1.076 351 F CA -1.052 56.917 58.000 -0.052 0.000 0.928 351 F CB 1.300 40.238 39.000 -0.103 0.000 1.189 351 F HN 0.334 nan 8.300 nan 0.000 0.465 352 I N -0.078 120.407 120.570 -0.141 0.000 2.603 352 I HA 0.867 4.786 4.170 -0.419 0.000 0.300 352 I C -1.508 174.559 176.117 -0.084 0.000 1.017 352 I CA -1.103 60.020 61.300 -0.295 0.000 1.098 352 I CB 2.013 39.669 38.000 -0.575 0.000 1.279 352 I HN 0.224 nan 8.210 nan 0.000 0.437 353 V N 3.454 123.347 119.914 -0.034 0.000 2.483 353 V HA 0.270 4.138 4.120 -0.419 0.000 0.297 353 V C -0.500 175.704 176.094 0.184 0.000 1.027 353 V CA -0.398 61.990 62.300 0.147 0.000 0.855 353 V CB 1.442 33.434 31.823 0.282 0.000 0.995 353 V HN 0.767 nan 8.190 nan 0.000 0.424 354 D N 3.712 124.199 120.400 0.145 0.000 2.425 354 D HA 0.165 4.554 4.640 -0.419 0.000 0.247 354 D C 0.436 176.834 176.300 0.162 0.000 1.147 354 D CA 0.390 54.478 54.000 0.148 0.000 0.879 354 D CB 1.247 42.096 40.800 0.082 0.000 1.179 354 D HN 0.501 nan 8.370 nan 0.000 0.456 355 Q N 2.280 122.191 119.800 0.185 0.000 2.118 355 Q HA 0.173 4.261 4.340 -0.419 0.000 0.219 355 Q C 1.488 177.449 176.000 -0.066 0.000 0.794 355 Q CA -0.111 55.762 55.803 0.117 0.000 1.035 355 Q CB 1.275 30.094 28.738 0.136 0.000 1.177 355 Q HN 0.648 nan 8.270 nan 0.000 0.478 356 G N 1.072 109.667 108.800 -0.341 0.000 2.470 356 G HA2 -0.202 3.507 3.960 -0.419 0.000 0.220 356 G HA3 -0.202 3.507 3.960 -0.419 0.000 0.220 356 G C 1.187 175.756 174.900 -0.553 0.000 1.121 356 G CA 0.291 44.738 45.100 -1.089 0.000 0.766 356 G HN 0.134 nan 8.290 nan 0.000 0.553 357 R N -0.138 120.232 120.500 -0.217 0.000 2.690 357 R HA 0.273 4.362 4.340 -0.419 0.000 0.419 357 R C 0.439 176.785 176.300 0.076 0.000 1.090 357 R CA -0.073 55.992 56.100 -0.060 0.000 1.064 357 R CB 0.809 31.149 30.300 0.067 0.000 1.391 357 R HN 0.120 nan 8.270 nan 0.000 0.586 358 S N -0.304 115.419 115.700 0.038 0.000 2.578 358 S HA 0.074 4.293 4.470 -0.419 0.000 0.231 358 S C 1.579 176.223 174.600 0.073 0.000 0.994 358 S CA -0.024 58.232 58.200 0.092 0.000 0.956 358 S CB 1.159 64.419 63.200 0.099 0.000 0.870 358 S HN 0.575 nan 8.310 nan 0.000 0.494 359 G N 1.778 110.612 108.800 0.057 0.000 2.443 359 G HA2 -0.104 3.604 3.960 -0.419 0.000 0.219 359 G HA3 -0.104 3.604 3.960 -0.419 0.000 0.219 359 G C 0.530 175.450 174.900 0.034 0.000 1.131 359 G CA 0.481 45.618 45.100 0.062 0.000 0.775 359 G HN 0.379 nan 8.290 nan 0.000 0.547 360 K N 0.682 121.090 120.400 0.013 0.000 2.265 360 K HA 0.388 4.456 4.320 -0.419 0.000 0.267 360 K C -0.904 175.703 176.600 0.012 0.000 0.994 360 K CA -0.500 55.784 56.287 -0.005 0.000 0.860 360 K CB 0.715 33.188 32.500 -0.044 0.000 1.099 360 K HN -0.047 nan 8.250 nan 0.000 0.448 361 Q N 3.616 123.424 119.800 0.014 0.000 2.331 361 Q HA 0.383 4.471 4.340 -0.419 0.000 0.272 361 Q C -2.291 173.705 176.000 -0.007 0.000 1.062 361 Q CA -1.961 53.856 55.803 0.024 0.000 0.806 361 Q CB 1.555 30.310 28.738 0.029 0.000 1.312 361 Q HN 0.680 nan 8.270 nan 0.000 0.431 362 P HA 0.078 nan 4.420 nan 0.000 0.270 362 P C 0.094 177.448 177.300 0.090 0.000 1.223 362 P CA -0.116 63.017 63.100 0.055 0.000 0.785 362 P CB 0.332 32.035 31.700 0.005 0.000 0.923 363 T N -2.848 111.796 114.554 0.151 0.000 2.753 363 T HA 0.347 4.445 4.350 -0.419 0.000 0.309 363 T C 1.287 175.941 174.700 -0.076 0.000 1.043 363 T CA 0.016 62.093 62.100 -0.038 0.000 0.964 363 T CB 0.060 68.819 68.868 -0.181 0.000 1.206 363 T HN 0.437 nan 8.240 nan 0.000 0.528 364 G N -0.644 108.051 108.800 -0.175 0.000 3.233 364 G HA2 0.168 3.876 3.960 -0.419 0.000 0.227 364 G HA3 0.168 3.876 3.960 -0.419 0.000 0.227 364 G C 0.337 175.119 174.900 -0.197 0.000 1.175 364 G CA -0.413 44.597 45.100 -0.149 0.000 0.781 364 G HN 0.730 nan 8.290 nan 0.000 0.542 365 Q N 0.194 119.777 119.800 -0.361 0.000 2.274 365 Q HA 0.160 4.248 4.340 -0.419 0.000 0.280 365 Q C 0.903 176.728 176.000 -0.291 0.000 1.047 365 Q CA 0.298 55.864 55.803 -0.395 0.000 0.907 365 Q CB 1.051 29.384 28.738 -0.674 0.000 1.171 365 Q HN 0.220 nan 8.270 nan 0.000 0.381 366 K N 1.346 121.679 120.400 -0.112 0.000 2.243 366 K HA 0.017 4.086 4.320 -0.419 0.000 0.201 366 K C 0.062 176.579 176.600 -0.139 0.000 1.051 366 K CA 0.785 57.041 56.287 -0.050 0.000 0.970 366 K CB 0.533 33.068 32.500 0.058 0.000 0.755 366 K HN 0.490 nan 8.250 nan 0.000 0.465 367 E N -1.371 118.557 120.200 -0.453 0.000 2.367 367 E HA 0.021 4.119 4.350 -0.419 0.000 0.273 367 E C -0.478 176.007 176.600 -0.192 0.000 0.903 367 E CA -0.559 55.632 56.400 -0.350 0.000 0.764 367 E CB 1.016 30.386 29.700 -0.551 0.000 1.252 367 E HN -0.004 nan 8.360 nan 0.000 0.446 368 W N 2.522 123.800 121.300 -0.037 0.000 2.425 368 W HA 0.019 4.429 4.660 -0.417 0.000 0.277 368 W C 1.492 178.077 176.519 0.110 0.000 1.231 368 W CA 1.778 59.175 57.345 0.088 0.000 1.248 368 W CB -0.274 29.384 29.460 0.331 0.000 1.117 368 W HN 0.712 nan 8.180 nan 0.000 0.568 369 G N -1.484 107.487 108.800 0.284 0.000 2.776 369 G HA2 -0.141 3.568 3.960 -0.419 0.000 0.209 369 G HA3 -0.141 3.568 3.960 -0.419 0.000 0.209 369 G C 0.069 175.179 174.900 0.350 0.000 1.145 369 G CA -0.217 45.036 45.100 0.256 0.000 0.791 369 G HN 0.343 nan 8.290 nan 0.000 0.530 370 H N 0.627 119.772 119.070 0.125 0.000 2.969 370 H HA 0.079 4.383 4.556 -0.420 0.000 0.269 370 H C 0.745 176.036 175.328 -0.062 0.000 1.223 370 H CA -0.878 55.147 56.048 -0.038 0.000 1.400 370 H CB 0.312 30.035 29.762 -0.065 0.000 1.500 370 H HN 0.609 nan 8.280 nan 0.000 0.486 371 W N 1.740 123.090 121.300 0.084 0.000 3.114 371 W HA 0.149 4.562 4.660 -0.412 0.000 0.279 371 W C -0.076 176.523 176.519 0.133 0.000 1.277 371 W CA -0.490 56.918 57.345 0.105 0.000 1.630 371 W CB -0.549 28.853 29.460 -0.097 0.000 1.087 371 W HN 0.336 nan 8.180 nan 0.000 0.637 372 c N 5.284 123.561 118.600 -0.537 0.000 2.303 372 c HA 0.258 4.576 4.570 -0.419 0.000 0.341 372 c C 0.879 174.871 174.090 -0.162 0.000 1.244 372 c CA -0.453 55.602 56.329 -0.456 0.000 1.765 372 c CB -1.394 40.496 42.510 -1.032 0.000 2.379 372 c HN 0.364 nan 8.230 nan 0.000 0.530 373 N N 3.477 122.147 118.700 -0.049 0.000 2.705 373 N HA -0.203 4.285 4.740 -0.419 0.000 0.255 373 N C -0.018 175.528 175.510 0.060 0.000 1.008 373 N CA 1.231 54.192 53.050 -0.148 0.000 0.742 373 N CB -1.101 37.382 38.487 -0.007 0.000 0.906 373 N HN 0.997 nan 8.380 nan 0.000 0.541 374 A N 0.441 123.256 122.820 -0.008 0.000 2.477 374 A HA 0.409 4.478 4.320 -0.419 0.000 0.246 374 A C 1.244 178.752 177.584 -0.127 0.000 1.078 374 A CA -0.516 51.380 52.037 -0.235 0.000 0.770 374 A CB 0.228 18.776 19.000 -0.752 0.000 1.011 374 A HN 0.505 nan 8.150 nan 0.000 0.494 375 I N -0.269 120.215 120.570 -0.144 0.000 2.945 375 I HA 0.607 4.526 4.170 -0.419 0.000 0.292 375 I C 1.035 177.015 176.117 -0.228 0.000 1.093 375 I CA 0.264 61.461 61.300 -0.172 0.000 1.336 375 I CB 0.508 38.435 38.000 -0.121 0.000 1.435 375 I HN 1.263 nan 8.210 nan 0.000 0.593 376 G N 2.252 110.917 108.800 -0.224 0.000 2.221 376 G HA2 -0.220 3.488 3.960 -0.419 0.000 0.265 376 G HA3 -0.220 3.488 3.960 -0.419 0.000 0.265 376 G C 0.106 174.885 174.900 -0.202 0.000 1.041 376 G CA 0.404 45.389 45.100 -0.191 0.000 0.807 376 G HN 1.321 nan 8.290 nan 0.000 0.502 377 T N -2.387 112.009 114.554 -0.264 0.000 2.932 377 T HA 0.872 4.970 4.350 -0.419 0.000 0.289 377 T C 0.252 174.797 174.700 -0.259 0.000 1.039 377 T CA 0.033 62.003 62.100 -0.217 0.000 1.024 377 T CB 2.871 71.632 68.868 -0.177 0.000 1.090 377 T HN 1.605 nan 8.240 nan 0.000 0.496 378 G N 0.488 109.180 108.800 -0.181 0.000 2.660 378 G HA2 0.586 4.295 3.960 -0.419 0.000 0.294 378 G HA3 0.586 4.295 3.960 -0.419 0.000 0.294 378 G C -1.115 173.696 174.900 -0.148 0.000 1.369 378 G CA -0.962 44.019 45.100 -0.199 0.000 0.912 378 G HN 0.583 nan 8.290 nan 0.000 0.479 379 F N 0.760 120.680 119.950 -0.049 0.000 2.629 379 F HA 0.378 4.653 4.527 -0.421 0.000 0.377 379 F C 1.400 177.236 175.800 0.059 0.000 1.101 379 F CA 1.251 59.221 58.000 -0.050 0.000 1.301 379 F CB 0.831 39.979 39.000 0.248 0.000 1.062 379 F HN 0.548 nan 8.300 nan 0.000 0.583 380 G N 2.779 111.719 108.800 0.234 0.000 2.857 380 G HA2 0.554 4.263 3.960 -0.419 0.000 0.217 380 G HA3 0.554 4.263 3.960 -0.419 0.000 0.217 380 G C -0.518 174.619 174.900 0.394 0.000 1.357 380 G CA -1.117 44.123 45.100 0.235 0.000 1.033 380 G HN 0.661 nan 8.290 nan 0.000 0.571 381 M N 0.546 120.291 119.600 0.242 0.000 2.249 381 M HA 0.391 4.620 4.480 -0.419 0.000 0.340 381 M C 0.052 176.555 176.300 0.338 0.000 1.166 381 M CA -0.106 55.299 55.300 0.175 0.000 1.115 381 M CB 0.370 32.949 32.600 -0.035 0.000 1.606 381 M HN 0.099 nan 8.290 nan 0.000 0.448 382 R N 1.795 122.375 120.500 0.134 0.000 2.594 382 R HA 0.369 4.458 4.340 -0.419 0.000 0.272 382 R C -2.470 173.791 176.300 -0.064 0.000 1.074 382 R CA -1.868 54.190 56.100 -0.071 0.000 1.105 382 R CB -0.709 29.502 30.300 -0.148 0.000 1.008 382 R HN 0.470 nan 8.270 nan 0.000 0.472 383 P HA 0.021 nan 4.420 nan 0.000 0.264 383 P C -0.285 177.007 177.300 -0.014 0.000 1.193 383 P CA 0.639 63.704 63.100 -0.059 0.000 0.763 383 P CB 0.657 32.296 31.700 -0.101 0.000 0.810 384 T N 1.198 115.755 114.554 0.005 0.000 2.957 384 T HA 0.511 4.609 4.350 -0.419 0.000 0.336 384 T C 0.329 174.961 174.700 -0.113 0.000 1.462 384 T CA -0.130 61.964 62.100 -0.011 0.000 1.073 384 T CB 0.732 69.620 68.868 0.034 0.000 1.319 384 T HN 0.123 nan 8.240 nan 0.000 0.485 385 A N 2.770 125.544 122.820 -0.077 0.000 2.238 385 A HA 0.242 4.311 4.320 -0.419 0.000 0.208 385 A C 0.825 178.337 177.584 -0.121 0.000 1.177 385 A CA 0.163 52.127 52.037 -0.121 0.000 0.804 385 A CB -0.222 18.784 19.000 0.010 0.000 0.823 385 A HN 0.698 nan 8.150 nan 0.000 0.482 386 N N 1.252 119.910 118.700 -0.070 0.000 3.298 386 N HA 0.052 4.541 4.740 -0.419 0.000 0.292 386 N C 0.976 176.466 175.510 -0.034 0.000 1.271 386 N CA 0.830 53.859 53.050 -0.035 0.000 1.184 386 N CB 0.534 39.024 38.487 0.005 0.000 1.452 386 N HN 0.535 nan 8.380 nan 0.000 0.534 387 T N -3.559 110.900 114.554 -0.159 0.000 3.067 387 T HA 0.113 4.212 4.350 -0.419 0.000 0.257 387 T C 1.443 176.121 174.700 -0.036 0.000 1.105 387 T CA 0.546 62.475 62.100 -0.285 0.000 1.104 387 T CB 0.066 68.459 68.868 -0.792 0.000 0.925 387 T HN 0.376 nan 8.240 nan 0.000 0.498 388 G N 1.159 109.961 108.800 0.002 0.000 2.168 388 G HA2 -0.257 3.452 3.960 -0.419 0.000 0.257 388 G HA3 -0.257 3.452 3.960 -0.419 0.000 0.257 388 G C -0.068 174.893 174.900 0.103 0.000 0.997 388 G CA 0.494 45.635 45.100 0.068 0.000 0.708 388 G HN 0.893 nan 8.290 nan 0.000 0.520 389 H N -0.100 118.941 119.070 -0.049 0.000 2.877 389 H HA 0.282 4.587 4.556 -0.419 0.000 0.347 389 H C 1.448 176.715 175.328 -0.101 0.000 1.042 389 H CA 0.154 56.185 56.048 -0.029 0.000 1.276 389 H CB 1.312 31.133 29.762 0.098 0.000 1.681 389 H HN 0.323 nan 8.280 nan 0.000 0.521 390 Q N 3.217 122.833 119.800 -0.306 0.000 2.181 390 Q HA -0.173 3.915 4.340 -0.419 0.000 0.205 390 Q C -0.052 176.010 176.000 0.103 0.000 0.980 390 Q CA 1.675 57.362 55.803 -0.194 0.000 0.862 390 Q CB -0.072 28.395 28.738 -0.452 0.000 0.905 390 Q HN 0.545 nan 8.270 nan 0.000 0.429 391 Y N 0.415 120.934 120.300 0.364 0.000 2.457 391 Y HA 0.316 4.615 4.550 -0.419 0.000 0.263 391 Y C 0.365 176.374 175.900 0.183 0.000 1.164 391 Y CA -0.831 57.426 58.100 0.261 0.000 1.274 391 Y CB 0.856 39.476 38.460 0.266 0.000 1.097 391 Y HN -0.129 nan 8.280 nan 0.000 0.523 392 V N 1.193 121.224 119.914 0.196 0.000 2.334 392 V HA 0.171 4.039 4.120 -0.419 0.000 0.281 392 V C 0.330 176.305 176.094 -0.198 0.000 1.016 392 V CA -0.806 61.433 62.300 -0.101 0.000 0.832 392 V CB 1.509 33.046 31.823 -0.477 0.000 0.999 392 V HN 0.073 nan 8.190 nan 0.000 0.439 393 D N 3.387 123.706 120.400 -0.135 0.000 2.144 393 D HA 0.114 4.503 4.640 -0.419 0.000 0.200 393 D C 0.769 176.818 176.300 -0.418 0.000 0.978 393 D CA 1.659 55.579 54.000 -0.133 0.000 0.833 393 D CB 0.443 41.300 40.800 0.094 0.000 0.961 393 D HN 0.718 nan 8.370 nan 0.000 0.470 394 A N -0.787 121.620 122.820 -0.687 0.000 2.605 394 A HA 0.492 4.561 4.320 -0.419 0.000 0.294 394 A C -1.531 175.589 177.584 -0.774 0.000 1.062 394 A CA -0.722 50.800 52.037 -0.857 0.000 0.682 394 A CB 0.631 18.715 19.000 -1.528 0.000 1.278 394 A HN -0.103 nan 8.150 nan 0.000 0.410 395 F N 1.003 120.744 119.950 -0.348 0.000 2.396 395 F HA 0.562 4.837 4.527 -0.420 0.000 0.343 395 F C 0.748 176.484 175.800 -0.107 0.000 1.104 395 F CA -0.289 57.585 58.000 -0.210 0.000 1.161 395 F CB 1.729 40.631 39.000 -0.164 0.000 1.146 395 F HN 0.590 nan 8.300 nan 0.000 0.522 396 V N -0.841 119.215 119.914 0.237 0.000 3.160 396 V HA 0.583 4.452 4.120 -0.419 0.000 0.310 396 V C -1.830 174.601 176.094 0.562 0.000 1.181 396 V CA -1.163 61.328 62.300 0.318 0.000 1.047 396 V CB 2.215 34.225 31.823 0.311 0.000 1.068 396 V HN 0.597 nan 8.190 nan 0.000 0.441 397 W N 1.571 123.020 121.300 0.249 0.000 2.322 397 W HA 0.747 5.153 4.660 -0.423 0.000 0.321 397 W C 0.500 177.217 176.519 0.330 0.000 0.991 397 W CA -1.158 56.330 57.345 0.239 0.000 1.448 397 W CB 0.859 30.436 29.460 0.194 0.000 1.239 397 W HN 0.488 nan 8.180 nan 0.000 0.399 398 V N 1.783 121.918 119.914 0.369 0.000 2.326 398 V HA -0.056 3.812 4.120 -0.419 0.000 0.238 398 V C 1.006 177.423 176.094 0.537 0.000 1.038 398 V CA 0.746 63.179 62.300 0.221 0.000 1.032 398 V CB -0.669 31.036 31.823 -0.197 0.000 0.675 398 V HN 0.123 nan 8.190 nan 0.000 0.467 399 K N 3.055 123.690 120.400 0.393 0.000 2.383 399 K HA 0.149 4.218 4.320 -0.419 0.000 0.286 399 K C -2.783 173.943 176.600 0.210 0.000 1.051 399 K CA -1.813 54.638 56.287 0.272 0.000 0.974 399 K CB 0.560 33.091 32.500 0.052 0.000 0.968 399 K HN 0.187 nan 8.250 nan 0.000 0.475 400 P HA 0.173 nan 4.420 nan 0.000 0.286 400 P C -0.445 177.059 177.300 0.339 0.000 1.321 400 P CA -0.458 62.801 63.100 0.265 0.000 0.790 400 P CB 1.330 33.235 31.700 0.341 0.000 0.897 401 G N 2.456 111.469 108.800 0.356 0.000 2.340 401 G HA2 0.336 4.045 3.960 -0.419 0.000 0.245 401 G HA3 0.336 4.045 3.960 -0.419 0.000 0.245 401 G C 1.030 176.226 174.900 0.492 0.000 1.294 401 G CA 0.417 45.721 45.100 0.340 0.000 0.896 401 G HN 0.775 nan 8.290 nan 0.000 0.522 402 G N 1.721 110.598 108.800 0.128 0.000 2.307 402 G HA2 -0.213 3.496 3.960 -0.419 0.000 0.210 402 G HA3 -0.213 3.496 3.960 -0.419 0.000 0.210 402 G C 0.277 174.823 174.900 -0.590 0.000 1.005 402 G CA 0.098 44.952 45.100 -0.410 0.000 0.634 402 G HN 0.745 nan 8.290 nan 0.000 0.496 403 E N 0.817 120.968 120.200 -0.083 0.000 2.259 403 E HA 0.431 4.530 4.350 -0.419 0.000 0.281 403 E C 0.512 177.078 176.600 -0.056 0.000 1.037 403 E CA -0.302 56.120 56.400 0.038 0.000 0.854 403 E CB 1.510 31.312 29.700 0.170 0.000 1.051 403 E HN 0.341 nan 8.360 nan 0.000 0.409 404 C N 3.232 122.523 119.300 -0.016 0.000 2.689 404 C HA -0.012 4.197 4.460 -0.419 0.000 0.409 404 C C 1.191 176.149 174.990 -0.052 0.000 1.293 404 C CA -0.255 58.755 59.018 -0.012 0.000 2.136 404 C CB -0.151 27.578 27.740 -0.018 0.000 2.719 404 C HN 0.753 nan 8.230 nan 0.000 0.644 405 D N 1.130 121.506 120.400 -0.040 0.000 2.354 405 D HA 0.261 4.650 4.640 -0.419 0.000 0.209 405 D C 0.644 177.023 176.300 0.130 0.000 1.015 405 D CA 1.175 55.205 54.000 0.049 0.000 0.867 405 D CB 0.365 41.250 40.800 0.141 0.000 0.933 405 D HN 0.916 nan 8.370 nan 0.000 0.520 406 G N -0.264 108.565 108.800 0.049 0.000 2.386 406 G HA2 0.119 3.827 3.960 -0.419 0.000 0.302 406 G HA3 0.119 3.827 3.960 -0.419 0.000 0.302 406 G C -0.833 174.059 174.900 -0.013 0.000 1.629 406 G CA -0.797 44.336 45.100 0.055 0.000 0.917 406 G HN -0.106 nan 8.290 nan 0.000 0.676 407 T N -0.471 114.091 114.554 0.013 0.000 2.930 407 T HA 0.429 4.527 4.350 -0.419 0.000 0.306 407 T C 1.749 176.512 174.700 0.104 0.000 1.045 407 T CA 0.859 62.967 62.100 0.014 0.000 1.134 407 T CB 0.564 69.458 68.868 0.044 0.000 0.961 407 T HN 1.624 nan 8.240 nan 0.000 0.545 408 S N 2.319 118.051 115.700 0.053 0.000 2.575 408 S HA 0.102 4.320 4.470 -0.419 0.000 0.215 408 S C 0.412 175.050 174.600 0.063 0.000 0.966 408 S CA -0.432 57.852 58.200 0.140 0.000 0.911 408 S CB 0.019 63.240 63.200 0.035 0.000 0.780 408 S HN 0.767 nan 8.310 nan 0.000 0.514 409 D N 3.382 123.789 120.400 0.012 0.000 2.344 409 D HA 0.112 4.501 4.640 -0.419 0.000 0.253 409 D C 1.459 177.578 176.300 -0.300 0.000 1.255 409 D CA 0.373 54.308 54.000 -0.109 0.000 0.894 409 D CB 1.224 41.992 40.800 -0.055 0.000 1.067 409 D HN 0.315 nan 8.370 nan 0.000 0.492 410 T N -0.252 113.934 114.554 -0.613 0.000 3.025 410 T HA -0.188 3.910 4.350 -0.419 0.000 0.270 410 T C 1.592 176.014 174.700 -0.464 0.000 1.126 410 T CA 1.478 62.923 62.100 -1.093 0.000 1.105 410 T CB -0.436 67.981 68.868 -0.752 0.000 0.884 410 T HN 0.416 nan 8.240 nan 0.000 0.522 411 T N -1.021 113.393 114.554 -0.233 0.000 3.081 411 T HA 0.569 4.667 4.350 -0.419 0.000 0.250 411 T C 0.843 175.527 174.700 -0.027 0.000 1.100 411 T CA 0.000 62.040 62.100 -0.100 0.000 1.038 411 T CB -0.288 68.535 68.868 -0.074 0.000 0.962 411 T HN 0.581 nan 8.240 nan 0.000 0.516 412 A N 0.696 123.518 122.820 0.002 0.000 2.371 412 A HA 0.811 4.880 4.320 -0.419 0.000 0.257 412 A C 1.880 179.521 177.584 0.096 0.000 1.089 412 A CA -0.052 52.017 52.037 0.053 0.000 0.794 412 A CB 0.100 19.144 19.000 0.073 0.000 1.029 412 A HN 0.505 nan 8.150 nan 0.000 0.488 413 A N 1.508 124.371 122.820 0.073 0.000 1.940 413 A HA -0.128 3.940 4.320 -0.419 0.000 0.219 413 A C 1.793 179.435 177.584 0.097 0.000 1.176 413 A CA 1.463 53.546 52.037 0.076 0.000 0.631 413 A CB -0.273 18.758 19.000 0.053 0.000 0.814 413 A HN 0.765 nan 8.150 nan 0.000 0.446 414 R N -1.724 118.836 120.500 0.101 0.000 2.480 414 R HA 0.132 4.220 4.340 -0.419 0.000 0.277 414 R C -0.667 175.711 176.300 0.131 0.000 1.008 414 R CA -0.400 55.758 56.100 0.098 0.000 1.090 414 R CB -0.150 30.193 30.300 0.072 0.000 1.234 414 R HN 0.556 nan 8.270 nan 0.000 0.549 415 Y N 1.562 121.890 120.300 0.046 0.000 2.465 415 Y HA 0.227 4.526 4.550 -0.418 0.000 0.331 415 Y C -0.226 175.722 175.900 0.081 0.000 1.102 415 Y CA -0.998 57.130 58.100 0.047 0.000 1.358 415 Y CB 0.511 38.988 38.460 0.029 0.000 1.213 415 Y HN 0.078 nan 8.280 nan 0.000 0.525 416 A N 6.389 128.837 122.820 -0.619 0.000 2.330 416 A HA 0.338 4.406 4.320 -0.419 0.000 0.327 416 A C -0.031 176.988 177.584 -0.941 0.000 1.155 416 A CA -0.583 51.166 52.037 -0.480 0.000 0.803 416 A CB 0.054 19.024 19.000 -0.051 0.000 1.208 416 A HN 0.997 nan 8.150 nan 0.000 0.477 417 Y N 1.168 121.136 120.300 -0.553 0.000 2.333 417 Y HA -0.257 4.042 4.550 -0.418 0.000 0.290 417 Y C 1.585 177.213 175.900 -0.454 0.000 1.144 417 Y CA 2.245 60.076 58.100 -0.448 0.000 1.228 417 Y CB -1.023 37.304 38.460 -0.222 0.000 0.985 417 Y HN 0.812 nan 8.280 nan 0.000 0.542 418 H N -0.748 117.634 119.070 -1.146 0.000 2.426 418 H HA -0.141 4.164 4.556 -0.418 0.000 0.298 418 H C 1.771 176.630 175.328 -0.781 0.000 1.107 418 H CA 2.004 57.414 56.048 -1.063 0.000 1.298 418 H CB -0.407 28.520 29.762 -1.393 0.000 1.377 418 H HN 0.509 nan 8.280 nan 0.000 0.519 419 c N -0.346 117.928 118.600 -0.542 0.000 2.562 419 c HA 0.179 4.498 4.570 -0.419 0.000 0.266 419 c C 2.517 176.544 174.090 -0.105 0.000 1.382 419 c CA 0.706 56.836 56.329 -0.332 0.000 1.742 419 c CB -0.788 41.570 42.510 -0.254 0.000 1.812 419 c HN 0.715 nan 8.230 nan 0.000 0.559 420 G N -0.265 108.512 108.800 -0.039 0.000 3.126 420 G HA2 0.324 4.033 3.960 -0.419 0.000 0.224 420 G HA3 0.324 4.033 3.960 -0.419 0.000 0.224 420 G C 0.471 175.370 174.900 -0.001 0.000 1.142 420 G CA -0.105 45.061 45.100 0.111 0.000 0.759 420 G HN 0.403 nan 8.290 nan 0.000 0.550 421 L N 0.101 121.256 121.223 -0.113 0.000 2.476 421 L HA 0.182 4.271 4.340 -0.419 0.000 0.264 421 L C 1.606 178.426 176.870 -0.084 0.000 1.224 421 L CA -0.298 54.459 54.840 -0.138 0.000 0.821 421 L CB 0.711 42.578 42.059 -0.320 0.000 1.101 421 L HN 0.142 nan 8.230 nan 0.000 0.488 422 E N 0.556 120.722 120.200 -0.056 0.000 2.204 422 E HA -0.188 3.911 4.350 -0.419 0.000 0.194 422 E C 0.525 177.107 176.600 -0.031 0.000 0.989 422 E CA 1.203 57.586 56.400 -0.029 0.000 0.824 422 E CB 0.045 29.738 29.700 -0.012 0.000 0.756 422 E HN 0.682 nan 8.360 nan 0.000 0.477 423 D N -0.206 120.169 120.400 -0.041 0.000 2.358 423 D HA 0.107 4.496 4.640 -0.419 0.000 0.224 423 D C -0.167 176.091 176.300 -0.071 0.000 1.123 423 D CA -0.151 53.822 54.000 -0.044 0.000 0.833 423 D CB 0.146 40.942 40.800 -0.007 0.000 0.946 423 D HN -0.036 nan 8.370 nan 0.000 0.505 424 A N 0.539 123.315 122.820 -0.073 0.000 2.304 424 A HA 0.529 4.598 4.320 -0.419 0.000 0.323 424 A C -0.535 177.069 177.584 0.033 0.000 1.195 424 A CA -0.813 51.192 52.037 -0.052 0.000 0.826 424 A CB 0.786 19.715 19.000 -0.118 0.000 1.184 424 A HN 0.254 nan 8.150 nan 0.000 0.496 425 L N 2.344 123.641 121.223 0.123 0.000 2.410 425 L HA 0.384 4.473 4.340 -0.419 0.000 0.273 425 L C 0.072 177.138 176.870 0.327 0.000 1.152 425 L CA 1.112 56.073 54.840 0.201 0.000 0.855 425 L CB 0.260 42.444 42.059 0.209 0.000 1.129 425 L HN 0.737 nan 8.230 nan 0.000 0.463 426 K N 4.348 124.891 120.400 0.238 0.000 2.508 426 K HA 0.572 4.640 4.320 -0.419 0.000 0.260 426 K C -2.455 174.224 176.600 0.131 0.000 0.949 426 K CA -1.698 54.678 56.287 0.148 0.000 0.834 426 K CB 1.138 33.675 32.500 0.060 0.000 1.365 426 K HN 0.407 nan 8.250 nan 0.000 0.437 427 P HA 0.292 nan 4.420 nan 0.000 0.275 427 P C -1.463 175.691 177.300 -0.244 0.000 1.227 427 P CA -0.576 62.497 63.100 -0.044 0.000 0.781 427 P CB 1.076 32.748 31.700 -0.047 0.000 0.906 428 A N 4.363 126.958 122.820 -0.376 0.000 2.337 428 A HA 0.738 4.806 4.320 -0.419 0.000 0.329 428 A C -2.416 174.866 177.584 -0.504 0.000 1.146 428 A CA -1.645 49.880 52.037 -0.853 0.000 0.800 428 A CB 0.988 19.644 19.000 -0.575 0.000 1.220 428 A HN 0.423 nan 8.150 nan 0.000 0.472 429 P HA 0.223 nan 4.420 nan 0.000 0.293 429 P C -0.513 176.704 177.300 -0.139 0.000 1.304 429 P CA -0.399 62.559 63.100 -0.237 0.000 0.767 429 P CB 0.475 32.068 31.700 -0.178 0.000 1.247 430 E N -0.756 119.410 120.200 -0.057 0.000 2.437 430 E HA 0.163 4.262 4.350 -0.419 0.000 0.263 430 E C 0.195 176.791 176.600 -0.007 0.000 1.030 430 E CA 0.184 56.576 56.400 -0.014 0.000 0.934 430 E CB 0.100 29.807 29.700 0.012 0.000 0.943 430 E HN 0.462 nan 8.360 nan 0.000 0.444 431 A N 1.313 124.141 122.820 0.012 0.000 2.567 431 A HA 0.337 4.405 4.320 -0.419 0.000 0.240 431 A C 1.343 178.937 177.584 0.017 0.000 1.053 431 A CA 0.903 52.948 52.037 0.014 0.000 0.755 431 A CB -0.341 18.681 19.000 0.036 0.000 0.978 431 A HN 0.779 nan 8.150 nan 0.000 0.507 432 G N 0.884 109.683 108.800 -0.000 0.000 2.241 432 G HA2 -0.204 3.504 3.960 -0.419 0.000 0.244 432 G HA3 -0.204 3.504 3.960 -0.419 0.000 0.244 432 G C 0.300 175.274 174.900 0.124 0.000 0.998 432 G CA 0.411 45.528 45.100 0.028 0.000 0.621 432 G HN 0.874 nan 8.290 nan 0.000 0.519 433 Q N -0.449 119.414 119.800 0.106 0.000 2.312 433 Q HA 0.270 4.359 4.340 -0.419 0.000 0.236 433 Q C 0.191 176.316 176.000 0.208 0.000 0.965 433 Q CA -0.737 55.160 55.803 0.157 0.000 0.894 433 Q CB 0.789 29.584 28.738 0.094 0.000 1.225 433 Q HN 0.461 nan 8.270 nan 0.000 0.478 434 W N 3.209 124.539 121.300 0.050 0.000 2.210 434 W HA 0.068 4.474 4.660 -0.423 0.000 0.330 434 W C -1.024 175.593 176.519 0.162 0.000 1.334 434 W CA -0.089 57.298 57.345 0.070 0.000 1.227 434 W CB 0.406 29.853 29.460 -0.021 0.000 1.178 434 W HN 0.361 nan 8.180 nan 0.000 0.560 435 F N 7.523 127.134 119.950 -0.565 0.000 2.451 435 F HA 0.159 4.433 4.527 -0.421 0.000 0.367 435 F C 0.718 176.279 175.800 -0.399 0.000 1.100 435 F CA -1.486 56.319 58.000 -0.326 0.000 1.171 435 F CB -0.246 38.617 39.000 -0.228 0.000 1.405 435 F HN 0.414 nan 8.300 nan 0.000 0.482 436 N N 2.235 120.989 118.700 0.090 0.000 2.166 436 N HA -0.160 4.329 4.740 -0.419 0.000 0.186 436 N C 1.607 177.169 175.510 0.087 0.000 1.019 436 N CA 1.571 54.693 53.050 0.120 0.000 0.856 436 N CB 0.210 38.890 38.487 0.323 0.000 0.993 436 N HN 0.506 nan 8.380 nan 0.000 0.426 437 E N -0.806 119.436 120.200 0.070 0.000 2.153 437 E HA -0.197 3.902 4.350 -0.419 0.000 0.194 437 E C 1.481 177.874 176.600 -0.344 0.000 0.988 437 E CA 0.649 57.008 56.400 -0.069 0.000 0.811 437 E CB -0.315 29.408 29.700 0.039 0.000 0.746 437 E HN 0.562 nan 8.360 nan 0.000 0.466 438 Y N 0.275 120.059 120.300 -0.861 0.000 2.163 438 Y HA -0.234 4.065 4.550 -0.417 0.000 0.288 438 Y C 2.201 177.815 175.900 -0.477 0.000 1.136 438 Y CA 1.413 59.001 58.100 -0.854 0.000 1.147 438 Y CB -0.385 37.320 38.460 -1.258 0.000 0.987 438 Y HN -0.007 nan 8.280 nan 0.000 0.509 439 F N 0.302 120.027 119.950 -0.375 0.000 2.115 439 F HA -0.333 3.942 4.527 -0.420 0.000 0.300 439 F C 1.963 177.663 175.800 -0.166 0.000 1.092 439 F CA 1.617 59.483 58.000 -0.223 0.000 1.245 439 F CB -0.481 38.466 39.000 -0.090 0.000 0.995 439 F HN 0.014 nan 8.300 nan 0.000 0.481 440 I N 0.384 120.880 120.570 -0.122 0.000 2.252 440 I HA -0.281 3.637 4.170 -0.419 0.000 0.245 440 I C 2.434 178.372 176.117 -0.299 0.000 1.102 440 I CA 1.485 62.686 61.300 -0.164 0.000 1.385 440 I CB -1.592 36.394 38.000 -0.023 0.000 1.064 440 I HN 0.375 nan 8.210 nan 0.000 0.414 441 Q N 1.083 120.640 119.800 -0.405 0.000 2.061 441 Q HA -0.217 3.871 4.340 -0.419 0.000 0.204 441 Q C 2.440 178.126 176.000 -0.523 0.000 0.984 441 Q CA 1.747 57.267 55.803 -0.473 0.000 0.846 441 Q CB -0.072 28.259 28.738 -0.678 0.000 0.902 441 Q HN 0.460 nan 8.270 nan 0.000 0.421 442 L N 0.267 121.047 121.223 -0.739 0.000 2.046 442 L HA -0.216 3.873 4.340 -0.419 0.000 0.208 442 L C 2.517 179.040 176.870 -0.578 0.000 1.077 442 L CA 0.556 54.856 54.840 -0.900 0.000 0.747 442 L CB -0.438 40.650 42.059 -1.619 0.000 0.896 442 L HN 0.324 nan 8.230 nan 0.000 0.432 443 L N 0.151 121.128 121.223 -0.411 0.000 2.027 443 L HA -0.203 3.886 4.340 -0.419 0.000 0.206 443 L C 2.760 179.637 176.870 0.012 0.000 1.074 443 L CA 1.692 56.513 54.840 -0.032 0.000 0.745 443 L CB -0.610 41.319 42.059 -0.218 0.000 0.898 443 L HN 0.131 nan 8.230 nan 0.000 0.433 444 R N -0.625 119.819 120.500 -0.093 0.000 2.091 444 R HA -0.158 3.930 4.340 -0.419 0.000 0.238 444 R C 1.180 177.456 176.300 -0.040 0.000 1.136 444 R CA 1.755 57.820 56.100 -0.057 0.000 0.959 444 R CB -0.180 30.061 30.300 -0.098 0.000 0.856 444 R HN 0.436 nan 8.270 nan 0.000 0.437 445 N N 0.330 118.979 118.700 -0.085 0.000 2.314 445 N HA 0.095 4.584 4.740 -0.419 0.000 0.200 445 N C -0.619 174.894 175.510 0.006 0.000 1.135 445 N CA 0.475 53.486 53.050 -0.066 0.000 0.835 445 N CB 0.865 39.270 38.487 -0.135 0.000 0.989 445 N HN 0.226 nan 8.380 nan 0.000 0.478 446 A N 1.207 124.090 122.820 0.105 0.000 2.511 446 A HA 0.191 4.260 4.320 -0.419 0.000 0.242 446 A C 0.372 178.034 177.584 0.130 0.000 1.069 446 A CA 0.177 52.359 52.037 0.242 0.000 0.763 446 A CB 0.062 19.371 19.000 0.516 0.000 1.001 446 A HN 0.210 nan 8.150 nan 0.000 0.498 447 N N 2.426 121.198 118.700 0.120 0.000 2.571 447 N HA 0.376 4.865 4.740 -0.419 0.000 0.286 447 N C -3.220 172.325 175.510 0.059 0.000 1.138 447 N CA -1.488 51.594 53.050 0.054 0.000 0.859 447 N CB 2.271 40.781 38.487 0.039 0.000 1.414 447 N HN 0.366 nan 8.380 nan 0.000 0.529 448 P HA 0.324 nan 4.420 nan 0.000 0.274 448 P C -2.714 174.497 177.300 -0.148 0.000 1.231 448 P CA -0.932 62.125 63.100 -0.073 0.000 0.790 448 P CB 0.282 31.916 31.700 -0.110 0.000 0.951 449 P HA 0.142 nan 4.420 nan 0.000 0.272 449 P C -1.958 175.210 177.300 -0.220 0.000 1.230 449 P CA -0.463 62.599 63.100 -0.062 0.000 0.788 449 P CB 0.879 32.580 31.700 0.002 0.000 0.949 450 F N 0.000 119.991 119.950 0.068 0.000 2.286 450 F HA 0.000 4.275 4.527 -0.420 0.000 0.279 450 F CA 0.000 58.031 58.000 0.051 0.000 1.383 450 F CB 0.000 39.034 39.000 0.057 0.000 1.145 450 F HN 0.000 nan 8.300 nan 0.000 0.574