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 2vve_1_A DATA FIRST_RESID 84 DATA SEQUENCE QEQTTKSRDV NSFQIPLRDG VRELLPEDAS RNRASIKSPV DIWIGGENMT DATA SEQUENCE ALNGIVDGGR KFEAGQEFQI NTFGSVNYWV SDEEIRVFKE YSARAKYAQN DATA SEQUENCE EGRTALEANN VPFFDIDVPP ELDGVPFSLK ARVRHKSKGV DGLGDYTSIS DATA SEQUENCE VKPAFYITEG DETTDTLIKY TSYGSTGSHS GYDFDDNTLD VMVTLSAGVH DATA SEQUENCE RVFPVETELD YDAVQEVQHD WYDESFTTFI EVYSDDPLLT VKGYAQILME DATA SEQUENCE RT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 84 Q HA 0.000 nan 4.340 nan 0.000 0.214 84 Q C 0.000 176.018 176.000 0.029 0.000 1.003 84 Q CA 0.000 55.834 55.803 0.051 0.000 1.022 84 Q CB 0.000 28.785 28.738 0.078 0.000 1.108 85 E N 0.347 120.565 120.200 0.030 0.000 2.218 85 E HA 0.699 5.052 4.350 0.005 0.000 0.263 85 E C -0.050 176.543 176.600 -0.012 0.000 0.879 85 E CA -0.070 56.315 56.400 -0.026 0.000 0.762 85 E CB 0.685 30.312 29.700 -0.122 0.000 1.166 85 E HN 1.516 nan 8.360 nan 0.000 0.415 86 Q N 0.622 120.411 119.800 -0.019 0.000 2.361 86 Q HA 0.489 4.832 4.340 0.005 0.000 0.276 86 Q C 0.898 176.889 176.000 -0.015 0.000 1.022 86 Q CA 0.157 55.954 55.803 -0.009 0.000 0.898 86 Q CB -0.455 28.277 28.738 -0.011 0.000 1.246 86 Q HN 1.386 nan 8.270 nan 0.000 0.410 87 T N -0.042 114.514 114.554 0.002 0.000 2.930 87 T HA 0.500 4.853 4.350 0.005 0.000 0.306 87 T C 0.446 175.143 174.700 -0.005 0.000 1.045 87 T CA 0.096 62.199 62.100 0.005 0.000 1.134 87 T CB 0.489 69.368 68.868 0.019 0.000 0.961 87 T HN 1.147 nan 8.240 nan 0.000 0.545 88 T N -0.053 114.496 114.554 -0.009 0.000 2.916 88 T HA 0.565 4.918 4.350 0.005 0.000 0.292 88 T C -0.468 174.230 174.700 -0.003 0.000 1.055 88 T CA -1.354 60.739 62.100 -0.011 0.000 1.009 88 T CB 1.345 70.199 68.868 -0.023 0.000 1.118 88 T HN 0.652 nan 8.240 nan 0.000 0.497 89 K N 1.143 121.542 120.400 -0.003 0.000 2.295 89 K HA 0.475 4.798 4.320 0.005 0.000 0.270 89 K C -0.109 176.492 176.600 0.000 0.000 1.011 89 K CA -0.463 55.825 56.287 0.000 0.000 0.953 89 K CB 0.629 33.129 32.500 -0.000 0.000 0.956 89 K HN 0.506 nan 8.250 nan 0.000 0.477 90 S N 1.689 117.391 115.700 0.004 0.000 2.457 90 S HA 0.161 4.634 4.470 0.005 0.000 0.289 90 S C 0.819 175.422 174.600 0.004 0.000 1.163 90 S CA -0.655 57.549 58.200 0.006 0.000 1.078 90 S CB 1.401 64.607 63.200 0.010 0.000 0.987 90 S HN 0.563 nan 8.310 nan 0.000 0.482 91 R N 2.135 122.637 120.500 0.004 0.000 2.105 91 R HA 0.081 4.424 4.340 0.005 0.000 0.214 91 R C 0.177 176.480 176.300 0.006 0.000 1.091 91 R CA 0.597 56.698 56.100 0.003 0.000 1.007 91 R CB 0.140 30.441 30.300 0.001 0.000 0.912 91 R HN 0.688 nan 8.270 nan 0.000 0.450 92 D N 0.872 121.278 120.400 0.009 0.000 2.168 92 D HA 0.125 4.768 4.640 0.005 0.000 0.246 92 D C -1.310 175.002 176.300 0.020 0.000 1.050 92 D CA -0.232 53.776 54.000 0.013 0.000 0.857 92 D CB 2.101 42.910 40.800 0.014 0.000 1.169 92 D HN -0.084 nan 8.370 nan 0.000 0.453 93 V N 3.524 123.451 119.914 0.021 0.000 2.581 93 V HA 0.490 4.613 4.120 0.005 0.000 0.303 93 V C -0.998 175.124 176.094 0.047 0.000 1.041 93 V CA -0.572 61.744 62.300 0.027 0.000 0.907 93 V CB 1.776 33.606 31.823 0.012 0.000 0.994 93 V HN 0.655 nan 8.190 nan 0.000 0.442 94 N N 3.199 121.947 118.700 0.080 0.000 2.371 94 N HA 0.518 5.261 4.740 0.005 0.000 0.291 94 N C -1.393 174.236 175.510 0.198 0.000 1.053 94 N CA -0.248 52.884 53.050 0.137 0.000 0.870 94 N CB 2.349 40.928 38.487 0.154 0.000 1.503 94 N HN 0.599 nan 8.380 nan 0.000 0.485 95 S N 2.584 118.387 115.700 0.171 0.000 2.473 95 S HA 0.831 5.304 4.470 0.005 0.000 0.307 95 S C -1.126 173.594 174.600 0.200 0.000 1.094 95 S CA -0.523 57.723 58.200 0.076 0.000 1.070 95 S CB 0.217 63.416 63.200 -0.002 0.000 1.019 95 S HN 0.508 nan 8.310 nan 0.000 0.480 96 F N 0.102 120.034 119.950 -0.029 0.000 2.877 96 F HA 0.750 5.281 4.527 0.006 0.000 0.319 96 F C -1.714 174.076 175.800 -0.017 0.000 1.174 96 F CA -1.376 56.611 58.000 -0.021 0.000 0.903 96 F CB 0.908 39.902 39.000 -0.011 0.000 1.357 96 F HN 0.243 nan 8.300 nan 0.000 0.472 97 Q N 1.394 121.309 119.800 0.192 0.000 2.337 97 Q HA 0.696 5.039 4.340 0.005 0.000 0.266 97 Q C -1.252 174.910 176.000 0.269 0.000 1.023 97 Q CA -0.446 55.423 55.803 0.109 0.000 0.829 97 Q CB 2.600 31.392 28.738 0.091 0.000 1.306 97 Q HN 0.648 nan 8.270 nan 0.000 0.449 98 I N 4.194 124.860 120.570 0.160 0.000 2.354 98 I HA 0.377 4.550 4.170 0.005 0.000 0.292 98 I C -2.159 173.998 176.117 0.066 0.000 0.989 98 I CA -2.358 59.036 61.300 0.156 0.000 1.188 98 I CB 1.939 39.983 38.000 0.073 0.000 1.342 98 I HN 0.391 nan 8.210 nan 0.000 0.457 99 P HA 0.168 nan 4.420 nan 0.000 0.276 99 P C -0.879 176.299 177.300 -0.204 0.000 1.253 99 P CA -0.103 62.869 63.100 -0.214 0.000 0.766 99 P CB 0.548 32.209 31.700 -0.064 0.000 0.845 100 L N 5.113 126.138 121.223 -0.330 0.000 2.278 100 L HA 0.344 4.687 4.340 0.005 0.000 0.287 100 L C 1.382 178.204 176.870 -0.081 0.000 1.072 100 L CA -0.204 54.486 54.840 -0.251 0.000 0.819 100 L CB 0.346 42.205 42.059 -0.334 0.000 1.176 100 L HN 0.316 nan 8.230 nan 0.000 0.435 101 R N 1.456 122.033 120.500 0.128 0.000 3.112 101 R HA 0.433 4.776 4.340 0.005 0.000 0.227 101 R C -0.964 175.331 176.300 -0.008 0.000 1.519 101 R CA -1.002 55.113 56.100 0.025 0.000 1.051 101 R CB 0.834 31.147 30.300 0.022 0.000 1.652 101 R HN 0.591 nan 8.270 nan 0.000 0.517 102 D N -0.238 120.114 120.400 -0.080 0.000 2.294 102 D HA 0.391 5.034 4.640 0.005 0.000 0.250 102 D C 0.593 176.811 176.300 -0.137 0.000 1.058 102 D CA -0.086 53.821 54.000 -0.155 0.000 0.950 102 D CB 1.100 41.830 40.800 -0.117 0.000 1.158 102 D HN 0.669 nan 8.370 nan 0.000 0.453 103 G N -0.448 108.264 108.800 -0.146 0.000 2.796 103 G HA2 -0.161 3.802 3.960 0.005 0.000 0.226 103 G HA3 -0.161 3.802 3.960 0.005 0.000 0.226 103 G C -0.534 174.391 174.900 0.041 0.000 1.381 103 G CA -0.254 44.882 45.100 0.059 0.000 0.867 103 G HN 0.692 nan 8.290 nan 0.000 0.552 104 V N 1.880 121.870 119.914 0.126 0.000 2.455 104 V HA 0.536 4.659 4.120 0.005 0.000 0.273 104 V C 1.000 176.988 176.094 -0.176 0.000 1.045 104 V CA 0.444 62.745 62.300 0.002 0.000 0.976 104 V CB 0.677 32.527 31.823 0.046 0.000 0.993 104 V HN 0.766 nan 8.190 nan 0.000 0.475 105 R N 2.812 123.041 120.500 -0.451 0.000 2.867 105 R HA 0.473 4.816 4.340 0.005 0.000 0.268 105 R C -0.598 175.513 176.300 -0.315 0.000 1.014 105 R CA -0.966 54.891 56.100 -0.405 0.000 0.946 105 R CB 2.310 32.325 30.300 -0.477 0.000 1.208 105 R HN 0.729 nan 8.270 nan 0.000 0.477 106 E N 1.423 121.593 120.200 -0.051 0.000 2.316 106 E HA -0.008 4.345 4.350 0.005 0.000 0.275 106 E C 0.115 176.885 176.600 0.282 0.000 1.029 106 E CA -0.143 56.310 56.400 0.089 0.000 0.871 106 E CB 0.916 30.664 29.700 0.080 0.000 1.022 106 E HN 0.361 nan 8.360 nan 0.000 0.418 107 L N 5.344 126.782 121.223 0.358 0.000 2.145 107 L HA 0.243 4.586 4.340 0.005 0.000 0.201 107 L C -0.242 176.755 176.870 0.212 0.000 1.075 107 L CA 1.121 56.182 54.840 0.369 0.000 0.773 107 L CB 0.318 42.579 42.059 0.337 0.000 0.936 107 L HN 0.513 nan 8.230 nan 0.000 0.451 108 L N 0.702 122.027 121.223 0.170 0.000 2.401 108 L HA 0.503 4.846 4.340 0.005 0.000 0.266 108 L C -2.458 174.477 176.870 0.109 0.000 0.991 108 L CA -1.941 52.981 54.840 0.137 0.000 0.818 108 L CB 1.911 44.040 42.059 0.116 0.000 1.321 108 L HN -0.111 nan 8.230 nan 0.000 0.413 109 P HA 0.122 nan 4.420 nan 0.000 0.278 109 P C -0.987 176.361 177.300 0.079 0.000 1.266 109 P CA -0.583 62.563 63.100 0.077 0.000 0.807 109 P CB 0.851 32.590 31.700 0.066 0.000 1.094 110 E N 0.585 120.828 120.200 0.073 0.000 2.417 110 E HA 0.038 4.391 4.350 0.005 0.000 0.261 110 E C -0.768 175.915 176.600 0.139 0.000 1.000 110 E CA 0.323 56.785 56.400 0.103 0.000 0.919 110 E CB -0.049 29.707 29.700 0.094 0.000 0.955 110 E HN 0.265 nan 8.360 nan 0.000 0.455 111 D N 3.531 124.053 120.400 0.203 0.000 2.365 111 D HA 0.187 4.830 4.640 0.005 0.000 0.235 111 D C 0.136 176.548 176.300 0.187 0.000 1.368 111 D CA -0.127 53.967 54.000 0.156 0.000 1.001 111 D CB 1.008 41.874 40.800 0.111 0.000 1.364 111 D HN 0.402 nan 8.370 nan 0.000 0.577 112 A N 2.440 125.319 122.820 0.099 0.000 2.076 112 A HA -0.148 4.175 4.320 0.005 0.000 0.220 112 A C 1.936 179.458 177.584 -0.103 0.000 1.160 112 A CA 2.094 54.065 52.037 -0.111 0.000 0.653 112 A CB -0.330 18.572 19.000 -0.164 0.000 0.801 112 A HN 0.582 nan 8.150 nan 0.000 0.455 113 S N -1.010 114.681 115.700 -0.015 0.000 2.461 113 S HA 0.021 4.494 4.470 0.005 0.000 0.228 113 S C 1.068 175.681 174.600 0.022 0.000 1.005 113 S CA 0.115 58.308 58.200 -0.011 0.000 0.942 113 S CB -0.262 62.938 63.200 -0.001 0.000 0.776 113 S HN 0.559 nan 8.310 nan 0.000 0.514 114 R N 1.529 122.071 120.500 0.070 0.000 2.347 114 R HA 0.260 4.603 4.340 0.005 0.000 0.304 114 R C -0.053 176.310 176.300 0.106 0.000 1.072 114 R CA -0.085 56.070 56.100 0.093 0.000 0.980 114 R CB 0.257 30.628 30.300 0.118 0.000 0.986 114 R HN 0.222 nan 8.270 nan 0.000 0.448 115 N N 2.573 121.317 118.700 0.073 0.000 2.407 115 N HA 0.051 4.794 4.740 0.005 0.000 0.182 115 N C -0.209 175.337 175.510 0.060 0.000 1.079 115 N CA 0.334 53.426 53.050 0.070 0.000 0.882 115 N CB 0.438 38.950 38.487 0.042 0.000 1.106 115 N HN 0.523 nan 8.380 nan 0.000 0.461 116 R N -0.006 120.519 120.500 0.042 0.000 2.594 116 R HA 0.606 4.949 4.340 0.005 0.000 0.265 116 R C -2.128 174.168 176.300 -0.006 0.000 1.070 116 R CA -0.508 55.602 56.100 0.016 0.000 0.909 116 R CB 1.492 31.795 30.300 0.004 0.000 1.243 116 R HN -0.032 nan 8.270 nan 0.000 0.455 117 A N 2.092 124.886 122.820 -0.044 0.000 2.359 117 A HA 0.541 4.864 4.320 0.005 0.000 0.303 117 A C -1.238 176.234 177.584 -0.187 0.000 1.066 117 A CA -0.517 51.457 52.037 -0.104 0.000 0.730 117 A CB 2.081 21.021 19.000 -0.099 0.000 1.211 117 A HN 0.488 nan 8.150 nan 0.000 0.439 118 S N 2.039 117.609 115.700 -0.217 0.000 2.429 118 S HA 0.735 5.208 4.470 0.005 0.000 0.302 118 S C -0.580 173.780 174.600 -0.400 0.000 1.115 118 S CA -0.340 57.690 58.200 -0.284 0.000 1.095 118 S CB -0.166 62.921 63.200 -0.188 0.000 0.987 118 S HN 0.494 nan 8.310 nan 0.000 0.474 119 I N 4.121 124.311 120.570 -0.634 0.000 2.608 119 I HA 0.538 4.711 4.170 0.005 0.000 0.295 119 I C -0.347 175.376 176.117 -0.658 0.000 1.049 119 I CA -0.671 60.185 61.300 -0.740 0.000 1.063 119 I CB 2.218 39.567 38.000 -1.085 0.000 1.248 119 I HN 0.412 nan 8.210 nan 0.000 0.424 120 K N 3.756 123.943 120.400 -0.354 0.000 2.507 120 K HA 0.519 4.842 4.320 0.005 0.000 0.251 120 K C -1.358 175.198 176.600 -0.075 0.000 0.943 120 K CA -0.324 55.873 56.287 -0.151 0.000 0.794 120 K CB 2.054 34.496 32.500 -0.098 0.000 1.188 120 K HN 0.626 nan 8.250 nan 0.000 0.428 121 S N 3.890 119.611 115.700 0.035 0.000 2.489 121 S HA 0.449 4.922 4.470 0.005 0.000 0.291 121 S C -1.786 172.829 174.600 0.025 0.000 1.151 121 S CA -1.812 56.403 58.200 0.024 0.000 1.082 121 S CB 1.175 64.418 63.200 0.072 0.000 1.019 121 S HN 0.574 nan 8.310 nan 0.000 0.492 122 P HA 0.096 nan 4.420 nan 0.000 0.241 122 P C 0.137 177.448 177.300 0.018 0.000 1.191 122 P CA 0.338 63.447 63.100 0.015 0.000 0.771 122 P CB -0.176 31.535 31.700 0.019 0.000 0.929 123 V N -3.944 115.980 119.914 0.017 0.000 3.001 123 V HA 0.537 4.660 4.120 0.005 0.000 0.314 123 V C -0.646 175.473 176.094 0.042 0.000 1.099 123 V CA -1.360 60.959 62.300 0.031 0.000 0.989 123 V CB 1.494 33.331 31.823 0.023 0.000 1.040 123 V HN -0.329 nan 8.190 nan 0.000 0.434 124 D N 1.997 122.424 120.400 0.045 0.000 2.525 124 D HA 0.338 4.981 4.640 0.005 0.000 0.235 124 D C -0.387 175.929 176.300 0.028 0.000 1.137 124 D CA 1.038 55.008 54.000 -0.049 0.000 0.868 124 D CB 0.976 41.730 40.800 -0.076 0.000 1.180 124 D HN 0.801 nan 8.370 nan 0.000 0.465 125 I N 1.956 122.454 120.570 -0.121 0.000 2.619 125 I HA 0.285 4.458 4.170 0.005 0.000 0.292 125 I C -1.175 174.977 176.117 0.058 0.000 1.100 125 I CA -0.877 60.519 61.300 0.159 0.000 1.043 125 I CB 1.416 39.514 38.000 0.164 0.000 1.239 125 I HN 0.218 nan 8.210 nan 0.000 0.420 126 W N 8.058 129.538 121.300 0.300 0.000 2.433 126 W HA 0.477 5.140 4.660 0.005 0.000 0.315 126 W C -0.774 175.907 176.519 0.269 0.000 1.087 126 W CA -0.654 56.842 57.345 0.251 0.000 1.205 126 W CB 1.802 31.415 29.460 0.256 0.000 1.288 126 W HN 0.157 nan 8.180 nan 0.000 0.504 127 I N 2.841 123.630 120.570 0.365 0.000 2.509 127 I HA 0.690 4.863 4.170 0.005 0.000 0.293 127 I C 0.393 176.659 176.117 0.248 0.000 1.020 127 I CA -0.351 61.138 61.300 0.316 0.000 1.088 127 I CB 1.277 39.447 38.000 0.282 0.000 1.267 127 I HN 0.512 nan 8.210 nan 0.000 0.430 128 G N 3.044 111.966 108.800 0.204 0.000 2.600 128 G HA2 0.632 4.595 3.960 0.005 0.000 0.293 128 G HA3 0.632 4.595 3.960 0.005 0.000 0.293 128 G C -0.654 174.308 174.900 0.103 0.000 1.408 128 G CA -0.237 44.946 45.100 0.138 0.000 0.782 128 G HN 0.773 nan 8.290 nan 0.000 0.482 129 G N -1.249 107.591 108.800 0.067 0.000 2.543 129 G HA2 0.457 4.420 3.960 0.005 0.000 0.267 129 G HA3 0.457 4.420 3.960 0.005 0.000 0.267 129 G C 0.561 175.479 174.900 0.030 0.000 1.406 129 G CA 0.019 45.144 45.100 0.040 0.000 1.048 129 G HN 0.583 nan 8.290 nan 0.000 0.548 130 E N 0.495 120.703 120.200 0.014 0.000 2.338 130 E HA -0.138 4.215 4.350 0.005 0.000 0.197 130 E C 2.019 178.622 176.600 0.004 0.000 1.007 130 E CA 0.913 57.318 56.400 0.008 0.000 0.849 130 E CB 0.038 29.739 29.700 0.001 0.000 0.774 130 E HN 0.549 nan 8.360 nan 0.000 0.506 131 N N 0.828 119.531 118.700 0.004 0.000 2.446 131 N HA -0.119 4.624 4.740 0.005 0.000 0.179 131 N C 0.848 176.353 175.510 -0.007 0.000 1.054 131 N CA 0.136 53.184 53.050 -0.003 0.000 0.905 131 N CB -0.116 38.368 38.487 -0.004 0.000 0.973 131 N HN 0.146 nan 8.380 nan 0.000 0.448 132 M N 2.303 121.906 119.600 0.005 0.000 2.252 132 M HA 0.012 4.495 4.480 0.005 0.000 0.348 132 M C -0.360 175.925 176.300 -0.024 0.000 1.334 132 M CA 0.421 55.722 55.300 0.001 0.000 1.071 132 M CB 0.412 33.038 32.600 0.043 0.000 1.763 132 M HN 0.277 nan 8.290 nan 0.000 0.452 133 T N 1.908 116.422 114.554 -0.066 0.000 2.865 133 T HA 0.850 5.203 4.350 0.005 0.000 0.294 133 T C -0.648 173.935 174.700 -0.195 0.000 1.119 133 T CA -0.666 61.378 62.100 -0.095 0.000 1.007 133 T CB 1.966 70.784 68.868 -0.084 0.000 1.225 133 T HN 0.691 nan 8.240 nan 0.000 0.515 134 A N 1.513 124.197 122.820 -0.227 0.000 3.415 134 A HA 0.559 4.882 4.320 0.005 0.000 0.244 134 A C -0.539 176.879 177.584 -0.276 0.000 0.988 134 A CA -0.544 51.236 52.037 -0.429 0.000 0.991 134 A CB -0.394 18.094 19.000 -0.853 0.000 1.240 134 A HN 0.636 nan 8.150 nan 0.000 0.541 135 L N 1.586 122.692 121.223 -0.194 0.000 2.513 135 L HA 0.161 4.504 4.340 0.005 0.000 0.272 135 L C 0.644 177.424 176.870 -0.149 0.000 1.187 135 L CA 0.810 55.571 54.840 -0.132 0.000 0.895 135 L CB -0.544 41.453 42.059 -0.103 0.000 1.147 135 L HN 0.592 nan 8.230 nan 0.000 0.483 136 N N 3.332 121.970 118.700 -0.104 0.000 2.708 136 N HA -0.229 4.514 4.740 0.005 0.000 0.249 136 N C 1.045 176.476 175.510 -0.132 0.000 1.097 136 N CA 1.081 54.075 53.050 -0.093 0.000 0.710 136 N CB -1.116 37.321 38.487 -0.084 0.000 1.032 136 N HN 1.076 nan 8.380 nan 0.000 0.551 137 G N -0.881 107.812 108.800 -0.178 0.000 2.155 137 G HA2 -0.320 3.643 3.960 0.005 0.000 0.257 137 G HA3 -0.320 3.643 3.960 0.005 0.000 0.257 137 G C 0.088 174.652 174.900 -0.561 0.000 0.983 137 G CA 0.514 45.443 45.100 -0.286 0.000 0.676 137 G HN 0.526 nan 8.290 nan 0.000 0.528 138 I N 1.280 121.561 120.570 -0.480 0.000 2.328 138 I HA 0.367 4.540 4.170 0.005 0.000 0.287 138 I C 0.591 176.377 176.117 -0.552 0.000 1.012 138 I CA -1.040 59.978 61.300 -0.470 0.000 1.195 138 I CB 1.730 39.565 38.000 -0.275 0.000 1.350 138 I HN -0.121 nan 8.210 nan 0.000 0.464 139 V N 5.302 124.785 119.914 -0.718 0.000 2.508 139 V HA 0.099 4.222 4.120 0.005 0.000 0.281 139 V C -0.102 175.812 176.094 -0.300 0.000 1.041 139 V CA 0.119 62.058 62.300 -0.601 0.000 1.016 139 V CB 1.228 32.613 31.823 -0.730 0.000 0.984 139 V HN 0.677 nan 8.190 nan 0.000 0.478 140 D N 3.054 123.329 120.400 -0.209 0.000 2.481 140 D HA 0.597 5.240 4.640 0.005 0.000 0.244 140 D C 0.668 176.930 176.300 -0.063 0.000 1.057 140 D CA 0.517 54.448 54.000 -0.114 0.000 0.848 140 D CB 1.669 42.404 40.800 -0.107 0.000 1.388 140 D HN 0.826 nan 8.370 nan 0.000 0.475 141 G N 1.764 110.548 108.800 -0.027 0.000 2.176 141 G HA2 0.007 3.970 3.960 0.005 0.000 0.252 141 G HA3 0.007 3.970 3.960 0.005 0.000 0.252 141 G C 0.447 175.370 174.900 0.039 0.000 1.024 141 G CA 0.128 45.229 45.100 0.002 0.000 0.755 141 G HN 0.806 nan 8.290 nan 0.000 0.507 142 G N -0.949 107.891 108.800 0.066 0.000 2.630 142 G HA2 0.949 4.912 3.960 0.005 0.000 0.296 142 G HA3 0.949 4.912 3.960 0.005 0.000 0.296 142 G C -0.480 174.512 174.900 0.154 0.000 1.285 142 G CA -0.389 44.802 45.100 0.152 0.000 0.958 142 G HN 1.093 nan 8.290 nan 0.000 0.479 143 R N -0.505 120.067 120.500 0.120 0.000 2.771 143 R HA 0.664 5.007 4.340 0.005 0.000 0.274 143 R C -0.688 175.430 176.300 -0.303 0.000 0.987 143 R CA -1.047 55.018 56.100 -0.058 0.000 0.908 143 R CB 2.081 32.266 30.300 -0.193 0.000 1.213 143 R HN 0.431 nan 8.270 nan 0.000 0.468 144 K N 2.200 122.231 120.400 -0.617 0.000 2.298 144 K HA 0.239 4.562 4.320 0.005 0.000 0.280 144 K C -1.339 174.705 176.600 -0.926 0.000 1.032 144 K CA -0.288 55.382 56.287 -1.029 0.000 0.958 144 K CB 0.528 32.373 32.500 -1.092 0.000 0.978 144 K HN 0.467 nan 8.250 nan 0.000 0.472 145 F N 2.295 121.859 119.950 -0.643 0.000 2.480 145 F HA 0.264 4.793 4.527 0.004 0.000 0.329 145 F C 0.400 175.965 175.800 -0.391 0.000 1.091 145 F CA -0.773 56.904 58.000 -0.538 0.000 0.972 145 F CB 1.660 40.130 39.000 -0.883 0.000 1.150 145 F HN 0.483 nan 8.300 nan 0.000 0.467 146 E N 1.197 121.340 120.200 -0.096 0.000 2.373 146 E HA 0.449 4.802 4.350 0.005 0.000 0.263 146 E C -0.299 176.303 176.600 0.003 0.000 1.073 146 E CA -0.718 55.635 56.400 -0.078 0.000 0.894 146 E CB 0.855 30.521 29.700 -0.058 0.000 1.008 146 E HN 0.692 nan 8.360 nan 0.000 0.420 147 A N 1.721 124.538 122.820 -0.004 0.000 2.584 147 A HA 0.280 4.603 4.320 0.005 0.000 0.239 147 A C 1.317 178.921 177.584 0.034 0.000 1.043 147 A CA 0.844 52.895 52.037 0.024 0.000 0.756 147 A CB -0.755 18.258 19.000 0.021 0.000 0.963 147 A HN 0.873 nan 8.150 nan 0.000 0.511 148 G N 0.830 109.657 108.800 0.044 0.000 2.184 148 G HA2 -0.283 3.680 3.960 0.005 0.000 0.264 148 G HA3 -0.283 3.680 3.960 0.005 0.000 0.264 148 G C 0.363 175.296 174.900 0.056 0.000 0.975 148 G CA 0.672 45.794 45.100 0.038 0.000 0.642 148 G HN 1.270 nan 8.290 nan 0.000 0.536 149 Q N 0.574 120.433 119.800 0.099 0.000 2.294 149 Q HA 0.510 4.853 4.340 0.005 0.000 0.257 149 Q C -0.071 176.050 176.000 0.201 0.000 0.955 149 Q CA -0.436 55.453 55.803 0.144 0.000 0.936 149 Q CB 0.559 29.404 28.738 0.180 0.000 1.188 149 Q HN 0.342 nan 8.270 nan 0.000 0.420 150 E N 4.057 124.329 120.200 0.118 0.000 2.259 150 E HA 0.322 4.675 4.350 0.005 0.000 0.281 150 E C -1.370 175.309 176.600 0.133 0.000 1.037 150 E CA -0.152 56.272 56.400 0.039 0.000 0.854 150 E CB 0.357 30.044 29.700 -0.022 0.000 1.051 150 E HN 0.435 nan 8.360 nan 0.000 0.409 151 F N 1.208 121.075 119.950 -0.139 0.000 2.650 151 F HA 0.684 5.214 4.527 0.004 0.000 0.320 151 F C -1.059 174.619 175.800 -0.203 0.000 1.091 151 F CA -1.216 56.675 58.000 -0.183 0.000 0.962 151 F CB 1.232 39.968 39.000 -0.439 0.000 1.363 151 F HN 0.198 nan 8.300 nan 0.000 0.482 152 Q N 1.425 121.203 119.800 -0.037 0.000 2.394 152 Q HA 0.654 4.997 4.340 0.005 0.000 0.273 152 Q C -1.410 174.585 176.000 -0.008 0.000 1.089 152 Q CA -0.645 55.091 55.803 -0.112 0.000 0.812 152 Q CB 2.820 31.530 28.738 -0.047 0.000 1.353 152 Q HN 0.559 nan 8.270 nan 0.000 0.438 153 I N 2.000 122.541 120.570 -0.048 0.000 2.436 153 I HA 0.343 4.516 4.170 0.005 0.000 0.289 153 I C -0.391 175.736 176.117 0.017 0.000 1.010 153 I CA -0.611 60.700 61.300 0.019 0.000 1.098 153 I CB 1.787 39.800 38.000 0.023 0.000 1.266 153 I HN 0.618 nan 8.210 nan 0.000 0.434 154 N N 2.862 121.586 118.700 0.040 0.000 2.234 154 N HA 0.055 4.798 4.740 0.005 0.000 0.227 154 N C 0.450 176.002 175.510 0.071 0.000 1.151 154 N CA -0.044 53.035 53.050 0.049 0.000 0.865 154 N CB 0.708 39.224 38.487 0.049 0.000 1.066 154 N HN 0.684 nan 8.380 nan 0.000 0.515 155 T N -1.966 112.620 114.554 0.054 0.000 2.847 155 T HA 0.322 4.675 4.350 0.005 0.000 0.279 155 T C 0.896 175.655 174.700 0.099 0.000 0.984 155 T CA -0.680 61.438 62.100 0.029 0.000 0.988 155 T CB 0.559 69.392 68.868 -0.059 0.000 1.040 155 T HN 0.156 nan 8.240 nan 0.000 0.528 156 F N -1.694 118.276 119.950 0.033 0.000 2.678 156 F HA 0.604 5.134 4.527 0.005 0.000 0.305 156 F C 0.794 176.616 175.800 0.036 0.000 1.090 156 F CA -1.066 56.953 58.000 0.032 0.000 1.272 156 F CB -0.399 38.617 39.000 0.026 0.000 1.060 156 F HN 0.782 nan 8.300 nan 0.000 0.576 157 G N 0.479 109.050 108.800 -0.383 0.000 2.543 157 G HA2 0.317 4.280 3.960 0.005 0.000 0.290 157 G HA3 0.317 4.280 3.960 0.005 0.000 0.290 157 G C -0.651 174.207 174.900 -0.070 0.000 1.310 157 G CA -0.385 44.547 45.100 -0.279 0.000 1.025 157 G HN 0.254 nan 8.290 nan 0.000 0.502 158 S N -1.899 113.778 115.700 -0.038 0.000 2.562 158 S HA 0.381 4.854 4.470 0.005 0.000 0.281 158 S C -0.235 174.381 174.600 0.026 0.000 1.333 158 S CA -0.381 57.828 58.200 0.015 0.000 1.052 158 S CB 0.413 63.623 63.200 0.017 0.000 0.884 158 S HN 0.524 nan 8.310 nan 0.000 0.506 159 V N 5.786 125.741 119.914 0.067 0.000 2.686 159 V HA 0.462 4.585 4.120 0.005 0.000 0.306 159 V C -0.556 175.620 176.094 0.137 0.000 1.065 159 V CA -1.121 61.238 62.300 0.097 0.000 0.894 159 V CB 2.123 34.012 31.823 0.111 0.000 1.004 159 V HN 0.869 nan 8.190 nan 0.000 0.424 160 N N 2.638 121.421 118.700 0.138 0.000 2.466 160 N HA 0.629 5.372 4.740 0.005 0.000 0.294 160 N C -1.043 174.612 175.510 0.242 0.000 1.129 160 N CA -0.323 52.809 53.050 0.136 0.000 0.931 160 N CB 2.338 40.865 38.487 0.068 0.000 1.193 160 N HN 0.789 nan 8.380 nan 0.000 0.500 161 Y N -1.702 118.701 120.300 0.172 0.000 2.602 161 Y HA 0.750 5.304 4.550 0.005 0.000 0.342 161 Y C -1.390 174.693 175.900 0.304 0.000 1.029 161 Y CA -1.391 56.848 58.100 0.231 0.000 1.080 161 Y CB 1.434 40.003 38.460 0.182 0.000 1.284 161 Y HN 0.601 nan 8.280 nan 0.000 0.485 162 W N 3.815 125.303 121.300 0.314 0.000 3.129 162 W HA 0.540 5.202 4.660 0.004 0.000 0.333 162 W C -0.973 175.792 176.519 0.411 0.000 1.141 162 W CA -0.593 56.876 57.345 0.207 0.000 1.224 162 W CB 2.327 31.816 29.460 0.048 0.000 1.393 162 W HN 0.682 nan 8.180 nan 0.000 0.499 163 V N 1.246 120.914 119.914 -0.411 0.000 3.431 163 V HA 0.491 4.614 4.120 0.005 0.000 0.255 163 V C -0.102 175.258 176.094 -1.224 0.000 1.403 163 V CA 0.666 62.728 62.300 -0.396 0.000 1.101 163 V CB 0.306 32.082 31.823 -0.078 0.000 0.891 163 V HN 0.550 nan 8.190 nan 0.000 0.446 164 S N -0.413 114.199 115.700 -1.812 0.000 2.565 164 S HA 0.431 4.904 4.470 0.005 0.000 0.274 164 S C -1.324 172.868 174.600 -0.681 0.000 1.144 164 S CA -0.089 57.458 58.200 -1.088 0.000 0.849 164 S CB 1.899 64.815 63.200 -0.473 0.000 1.103 164 S HN 0.294 nan 8.310 nan 0.000 0.455 165 D N 1.385 121.693 120.400 -0.153 0.000 2.363 165 D HA 0.166 4.809 4.640 0.005 0.000 0.214 165 D C -0.372 175.903 176.300 -0.042 0.000 1.093 165 D CA 0.082 54.096 54.000 0.022 0.000 0.837 165 D CB 0.427 41.337 40.800 0.183 0.000 0.948 165 D HN 0.449 nan 8.370 nan 0.000 0.507 166 E N 1.217 121.357 120.200 -0.099 0.000 2.217 166 E HA 0.050 4.403 4.350 0.005 0.000 0.279 166 E C 0.883 177.426 176.600 -0.096 0.000 1.068 166 E CA 0.117 56.459 56.400 -0.096 0.000 0.882 166 E CB 1.294 30.923 29.700 -0.120 0.000 1.039 166 E HN 0.291 nan 8.360 nan 0.000 0.418 167 E N 2.155 122.310 120.200 -0.074 0.000 2.072 167 E HA -0.084 4.269 4.350 0.005 0.000 0.190 167 E C 1.159 177.722 176.600 -0.062 0.000 0.982 167 E CA 0.815 57.179 56.400 -0.061 0.000 0.803 167 E CB 0.139 29.812 29.700 -0.045 0.000 0.755 167 E HN 0.531 nan 8.360 nan 0.000 0.453 168 I N -2.834 117.692 120.570 -0.073 0.000 3.522 168 I HA 0.440 4.613 4.170 0.005 0.000 0.292 168 I C -0.240 175.802 176.117 -0.125 0.000 1.147 168 I CA -1.355 59.906 61.300 -0.066 0.000 1.032 168 I CB 1.588 39.577 38.000 -0.020 0.000 1.337 168 I HN -0.346 nan 8.210 nan 0.000 0.496 169 R N 1.467 121.871 120.500 -0.160 0.000 2.246 169 R HA 0.635 4.978 4.340 0.005 0.000 0.332 169 R C -1.789 174.261 176.300 -0.417 0.000 0.974 169 R CA -0.487 55.402 56.100 -0.353 0.000 0.837 169 R CB 1.268 31.263 30.300 -0.509 0.000 1.145 169 R HN 0.621 nan 8.270 nan 0.000 0.467 170 V N 6.866 126.564 119.914 -0.361 0.000 2.350 170 V HA 0.226 4.349 4.120 0.005 0.000 0.276 170 V C 0.313 176.175 176.094 -0.387 0.000 1.028 170 V CA -0.314 61.825 62.300 -0.268 0.000 0.860 170 V CB 1.078 32.811 31.823 -0.150 0.000 0.990 170 V HN 0.793 nan 8.190 nan 0.000 0.453 171 F N 2.349 122.157 119.950 -0.236 0.000 2.179 171 F HA 0.265 4.795 4.527 0.004 0.000 0.292 171 F C 1.248 176.762 175.800 -0.477 0.000 1.089 171 F CA 0.941 58.667 58.000 -0.456 0.000 1.295 171 F CB 0.255 38.660 39.000 -0.991 0.000 1.041 171 F HN 0.286 nan 8.300 nan 0.000 0.487 172 K N 0.045 120.269 120.400 -0.293 0.000 2.551 172 K HA 0.354 4.677 4.320 0.005 0.000 0.269 172 K C -1.301 175.097 176.600 -0.336 0.000 0.949 172 K CA -0.518 55.520 56.287 -0.415 0.000 0.849 172 K CB 2.416 34.508 32.500 -0.682 0.000 1.411 172 K HN 0.002 nan 8.250 nan 0.000 0.432 173 E N 1.433 121.399 120.200 -0.390 0.000 2.224 173 E HA 0.384 4.737 4.350 0.005 0.000 0.265 173 E C -1.217 175.197 176.600 -0.310 0.000 0.878 173 E CA -0.686 55.580 56.400 -0.224 0.000 0.759 173 E CB 1.572 31.210 29.700 -0.102 0.000 1.164 173 E HN 0.294 nan 8.360 nan 0.000 0.414 174 Y N 0.535 120.886 120.300 0.084 0.000 2.393 174 Y HA 0.150 4.703 4.550 0.004 0.000 0.341 174 Y C 1.220 177.157 175.900 0.062 0.000 0.988 174 Y CA -0.570 57.577 58.100 0.079 0.000 1.078 174 Y CB 2.024 40.560 38.460 0.125 0.000 1.203 174 Y HN 0.581 nan 8.280 nan 0.000 0.453 175 S N 0.444 116.267 115.700 0.206 0.000 2.497 175 S HA 0.407 4.880 4.470 0.005 0.000 0.218 175 S C 0.801 175.466 174.600 0.109 0.000 1.023 175 S CA 0.070 58.344 58.200 0.123 0.000 0.913 175 S CB 0.024 63.269 63.200 0.076 0.000 0.800 175 S HN 0.610 nan 8.310 nan 0.000 0.505 176 A N 2.278 125.177 122.820 0.132 0.000 2.401 176 A HA 0.552 4.875 4.320 0.005 0.000 0.259 176 A C 0.295 177.900 177.584 0.034 0.000 1.103 176 A CA -0.643 51.435 52.037 0.069 0.000 0.789 176 A CB 0.068 19.106 19.000 0.063 0.000 1.035 176 A HN 0.515 nan 8.150 nan 0.000 0.491 177 R N 0.961 121.455 120.500 -0.010 0.000 2.623 177 R HA 0.306 4.649 4.340 0.005 0.000 0.271 177 R C 0.595 176.847 176.300 -0.080 0.000 1.043 177 R CA 0.532 56.599 56.100 -0.054 0.000 1.083 177 R CB 0.410 30.650 30.300 -0.100 0.000 0.974 177 R HN 0.824 nan 8.270 nan 0.000 0.436 178 A N 3.235 126.015 122.820 -0.065 0.000 2.351 178 A HA 0.178 4.501 4.320 0.005 0.000 0.257 178 A C -0.206 177.291 177.584 -0.144 0.000 1.087 178 A CA -0.325 51.686 52.037 -0.044 0.000 0.798 178 A CB 0.395 19.502 19.000 0.178 0.000 1.033 178 A HN 0.634 nan 8.150 nan 0.000 0.488 179 K N 0.581 120.928 120.400 -0.089 0.000 2.185 179 K HA 0.310 4.633 4.320 0.005 0.000 0.271 179 K C -1.290 175.266 176.600 -0.074 0.000 1.013 179 K CA -0.081 56.156 56.287 -0.082 0.000 0.943 179 K CB 0.536 33.086 32.500 0.084 0.000 0.998 179 K HN 0.600 nan 8.250 nan 0.000 0.468 180 Y N 0.910 121.212 120.300 0.003 0.000 2.620 180 Y HA 0.163 4.716 4.550 0.005 0.000 0.330 180 Y C 0.505 176.533 175.900 0.214 0.000 1.186 180 Y CA 0.013 58.163 58.100 0.085 0.000 1.467 180 Y CB 0.523 38.924 38.460 -0.099 0.000 1.262 180 Y HN 0.535 nan 8.280 nan 0.000 0.550 181 A N 4.052 127.122 122.820 0.416 0.000 2.459 181 A HA 0.493 4.816 4.320 0.005 0.000 0.296 181 A C -0.886 176.722 177.584 0.040 0.000 1.039 181 A CA -1.045 51.072 52.037 0.133 0.000 0.698 181 A CB 1.091 20.144 19.000 0.089 0.000 1.261 181 A HN 0.751 nan 8.150 nan 0.000 0.405 182 Q N 0.729 120.255 119.800 -0.456 0.000 2.317 182 Q HA 0.210 4.553 4.340 0.005 0.000 0.229 182 Q C -0.194 175.698 176.000 -0.179 0.000 0.984 182 Q CA -0.832 54.675 55.803 -0.493 0.000 0.911 182 Q CB 0.828 29.013 28.738 -0.921 0.000 1.217 182 Q HN 0.669 nan 8.270 nan 0.000 0.501 183 N N 1.767 120.287 118.700 -0.299 0.000 2.739 183 N HA -0.037 4.706 4.740 0.005 0.000 0.266 183 N C -0.359 174.975 175.510 -0.292 0.000 1.168 183 N CA 0.290 53.065 53.050 -0.458 0.000 1.055 183 N CB 0.331 38.429 38.487 -0.647 0.000 1.393 183 N HN 0.457 nan 8.380 nan 0.000 0.514 184 E N 1.119 121.199 120.200 -0.199 0.000 2.481 184 E HA 0.193 4.546 4.350 0.005 0.000 0.198 184 E C 0.742 177.269 176.600 -0.122 0.000 1.027 184 E CA -0.087 56.234 56.400 -0.132 0.000 0.900 184 E CB 0.173 29.852 29.700 -0.036 0.000 0.993 184 E HN 0.702 nan 8.360 nan 0.000 0.482 185 G N 1.810 110.510 108.800 -0.167 0.000 2.699 185 G HA2 -0.278 3.685 3.960 0.005 0.000 0.686 185 G HA3 -0.278 3.685 3.960 0.005 0.000 0.686 185 G C 0.319 175.108 174.900 -0.184 0.000 1.301 185 G CA -0.050 44.959 45.100 -0.152 0.000 0.816 185 G HN 0.177 nan 8.290 nan 0.000 0.595 186 R N -0.474 119.941 120.500 -0.143 0.000 2.080 186 R HA -0.105 4.238 4.340 0.005 0.000 0.236 186 R C 2.777 179.018 176.300 -0.100 0.000 1.137 186 R CA 2.685 58.706 56.100 -0.131 0.000 0.943 186 R CB -0.812 29.501 30.300 0.022 0.000 0.846 186 R HN 0.688 nan 8.270 nan 0.000 0.431 187 T N 0.701 115.219 114.554 -0.061 0.000 2.720 187 T HA -0.166 4.187 4.350 0.005 0.000 0.268 187 T C 1.797 176.465 174.700 -0.052 0.000 1.037 187 T CA 1.556 63.633 62.100 -0.038 0.000 1.144 187 T CB -0.317 68.531 68.868 -0.033 0.000 0.864 187 T HN 0.492 nan 8.240 nan 0.000 0.444 188 A N 0.740 123.516 122.820 -0.073 0.000 1.930 188 A HA 0.051 4.374 4.320 0.005 0.000 0.217 188 A C 2.188 179.706 177.584 -0.110 0.000 1.175 188 A CA 1.089 53.084 52.037 -0.069 0.000 0.627 188 A CB -0.659 18.335 19.000 -0.010 0.000 0.815 188 A HN 0.353 nan 8.150 nan 0.000 0.443 189 L N -0.061 121.082 121.223 -0.135 0.000 2.056 189 L HA -0.123 4.221 4.340 0.005 0.000 0.207 189 L C 2.411 179.288 176.870 0.011 0.000 1.078 189 L CA 1.942 56.697 54.840 -0.140 0.000 0.749 189 L CB -0.642 41.044 42.059 -0.621 0.000 0.901 189 L HN 0.461 nan 8.230 nan 0.000 0.433 190 E N -0.734 119.524 120.200 0.096 0.000 2.106 190 E HA -0.196 4.157 4.350 0.005 0.000 0.192 190 E C 2.229 178.887 176.600 0.096 0.000 0.984 190 E CA 1.035 57.581 56.400 0.244 0.000 0.806 190 E CB -0.249 29.591 29.700 0.233 0.000 0.750 190 E HN 0.500 nan 8.360 nan 0.000 0.458 191 A N 1.558 124.374 122.820 -0.007 0.000 2.019 191 A HA -0.138 4.185 4.320 0.005 0.000 0.219 191 A C 1.668 179.181 177.584 -0.118 0.000 1.164 191 A CA 1.089 53.093 52.037 -0.054 0.000 0.644 191 A CB -0.136 18.816 19.000 -0.080 0.000 0.805 191 A HN 0.124 nan 8.150 nan 0.000 0.449 192 N N 0.252 118.820 118.700 -0.221 0.000 2.251 192 N HA 0.012 4.755 4.740 0.005 0.000 0.217 192 N C -0.663 174.771 175.510 -0.126 0.000 1.124 192 N CA -0.025 52.818 53.050 -0.345 0.000 0.843 192 N CB 0.168 38.014 38.487 -1.068 0.000 1.024 192 N HN 0.315 nan 8.380 nan 0.000 0.501 193 N N 0.228 118.926 118.700 -0.004 0.000 2.740 193 N HA -0.139 4.604 4.740 0.005 0.000 0.248 193 N C -0.815 174.764 175.510 0.114 0.000 1.062 193 N CA 0.392 53.483 53.050 0.069 0.000 0.704 193 N CB -1.651 36.856 38.487 0.034 0.000 0.968 193 N HN 0.013 nan 8.380 nan 0.000 0.547 194 V N 0.986 121.019 119.914 0.199 0.000 2.405 194 V HA 0.201 4.324 4.120 0.005 0.000 0.264 194 V C -1.591 174.703 176.094 0.333 0.000 1.048 194 V CA -1.131 61.328 62.300 0.265 0.000 0.966 194 V CB 0.847 32.870 31.823 0.334 0.000 1.015 194 V HN 0.041 nan 8.190 nan 0.000 0.477 195 P HA 0.176 nan 4.420 nan 0.000 0.266 195 P C -0.723 176.614 177.300 0.060 0.000 1.195 195 P CA 0.274 63.381 63.100 0.011 0.000 0.768 195 P CB 0.253 31.925 31.700 -0.047 0.000 0.838 196 F N 1.877 121.807 119.950 -0.035 0.000 2.664 196 F HA 0.854 5.383 4.527 0.002 0.000 0.329 196 F C -1.081 174.715 175.800 -0.006 0.000 1.090 196 F CA -1.714 56.108 58.000 -0.297 0.000 0.978 196 F CB 1.050 39.466 39.000 -0.974 0.000 1.378 196 F HN 0.277 nan 8.300 nan 0.000 0.495 197 F N -1.262 118.756 119.950 0.114 0.000 2.643 197 F HA 0.744 5.273 4.527 0.004 0.000 0.314 197 F C -1.684 174.155 175.800 0.066 0.000 1.096 197 F CA -1.085 56.975 58.000 0.100 0.000 0.953 197 F CB 1.465 40.486 39.000 0.035 0.000 1.345 197 F HN 0.369 nan 8.300 nan 0.000 0.468 198 D N 1.973 122.481 120.400 0.180 0.000 2.185 198 D HA 0.534 5.177 4.640 0.005 0.000 0.247 198 D C -0.572 175.792 176.300 0.106 0.000 1.027 198 D CA -0.042 53.971 54.000 0.022 0.000 0.861 198 D CB 2.611 43.454 40.800 0.072 0.000 1.202 198 D HN 0.556 nan 8.370 nan 0.000 0.453 199 I N 1.288 121.854 120.570 -0.007 0.000 2.362 199 I HA 0.116 4.289 4.170 0.005 0.000 0.289 199 I C -0.121 176.049 176.117 0.088 0.000 0.994 199 I CA -0.767 60.566 61.300 0.055 0.000 1.158 199 I CB 1.488 39.447 38.000 -0.068 0.000 1.315 199 I HN 0.067 nan 8.210 nan 0.000 0.451 200 D N 6.816 127.279 120.400 0.104 0.000 2.411 200 D HA 0.188 4.831 4.640 0.005 0.000 0.225 200 D C -0.503 175.837 176.300 0.066 0.000 1.156 200 D CA -0.206 53.842 54.000 0.079 0.000 0.874 200 D CB 1.119 41.960 40.800 0.069 0.000 1.034 200 D HN 0.094 nan 8.370 nan 0.000 0.502 201 V N 7.402 127.368 119.914 0.086 0.000 2.405 201 V HA 0.238 4.361 4.120 0.005 0.000 0.264 201 V C -1.610 174.514 176.094 0.049 0.000 1.048 201 V CA -1.180 61.151 62.300 0.052 0.000 0.966 201 V CB 0.733 32.617 31.823 0.102 0.000 1.015 201 V HN 0.530 nan 8.190 nan 0.000 0.477 202 P HA 0.221 nan 4.420 nan 0.000 0.274 202 P C -2.287 175.011 177.300 -0.003 0.000 1.237 202 P CA -1.766 61.355 63.100 0.036 0.000 0.793 202 P CB 0.512 32.267 31.700 0.090 0.000 0.977 203 P HA -0.183 nan 4.420 nan 0.000 0.216 203 P C 1.157 178.405 177.300 -0.086 0.000 1.150 203 P CA 1.646 64.722 63.100 -0.039 0.000 0.843 203 P CB -0.130 31.545 31.700 -0.042 0.000 0.787 204 E N -1.433 118.662 120.200 -0.174 0.000 2.333 204 E HA -0.114 4.239 4.350 0.005 0.000 0.198 204 E C 1.415 177.888 176.600 -0.210 0.000 1.007 204 E CA 0.650 56.858 56.400 -0.320 0.000 0.845 204 E CB -0.629 28.577 29.700 -0.823 0.000 0.766 204 E HN 0.192 nan 8.360 nan 0.000 0.507 205 L N 0.201 121.364 121.223 -0.099 0.000 2.906 205 L HA 0.198 4.541 4.340 0.005 0.000 0.255 205 L C -0.315 176.567 176.870 0.020 0.000 1.166 205 L CA -0.056 54.770 54.840 -0.024 0.000 0.977 205 L CB 0.582 42.630 42.059 -0.019 0.000 1.313 205 L HN -0.183 nan 8.230 nan 0.000 0.549 206 D N 1.019 121.423 120.400 0.008 0.000 2.426 206 D HA 0.254 4.897 4.640 0.005 0.000 0.261 206 D C 1.400 177.725 176.300 0.041 0.000 1.245 206 D CA 1.271 55.291 54.000 0.034 0.000 0.917 206 D CB 0.264 41.075 40.800 0.019 0.000 1.123 206 D HN 0.447 nan 8.370 nan 0.000 0.508 207 G N 2.833 111.669 108.800 0.061 0.000 2.179 207 G HA2 -0.215 3.748 3.960 0.005 0.000 0.257 207 G HA3 -0.215 3.748 3.960 0.005 0.000 0.257 207 G C 0.176 175.112 174.900 0.061 0.000 1.010 207 G CA 0.345 45.478 45.100 0.055 0.000 0.736 207 G HN 0.560 nan 8.290 nan 0.000 0.513 208 V N 1.488 121.455 119.914 0.088 0.000 2.370 208 V HA 0.438 4.561 4.120 0.005 0.000 0.279 208 V C -1.591 174.604 176.094 0.167 0.000 1.029 208 V CA -1.748 60.613 62.300 0.102 0.000 0.870 208 V CB 1.719 33.595 31.823 0.088 0.000 0.984 208 V HN 0.117 nan 8.190 nan 0.000 0.451 209 P HA 0.312 nan 4.420 nan 0.000 0.268 209 P C -0.921 176.468 177.300 0.148 0.000 1.205 209 P CA 0.118 63.246 63.100 0.047 0.000 0.771 209 P CB 0.269 31.972 31.700 0.004 0.000 0.858 210 F N -1.182 118.762 119.950 -0.011 0.000 2.626 210 F HA 0.629 5.159 4.527 0.005 0.000 0.311 210 F C -0.447 175.349 175.800 -0.005 0.000 1.088 210 F CA -1.396 56.607 58.000 0.005 0.000 0.949 210 F CB 1.033 40.043 39.000 0.017 0.000 1.322 210 F HN 0.127 nan 8.300 nan 0.000 0.461 211 S N 2.327 118.136 115.700 0.181 0.000 2.499 211 S HA 0.575 5.048 4.470 0.005 0.000 0.275 211 S C -1.030 173.670 174.600 0.166 0.000 1.257 211 S CA -0.405 57.847 58.200 0.086 0.000 1.050 211 S CB 0.431 63.694 63.200 0.106 0.000 0.937 211 S HN 0.717 nan 8.310 nan 0.000 0.490 212 L N 5.949 127.186 121.223 0.025 0.000 2.333 212 L HA 0.648 4.991 4.340 0.005 0.000 0.280 212 L C -0.738 176.187 176.870 0.091 0.000 1.004 212 L CA -0.002 54.867 54.840 0.049 0.000 0.820 212 L CB 1.356 43.332 42.059 -0.138 0.000 1.247 212 L HN 0.696 nan 8.230 nan 0.000 0.416 213 K N 3.500 123.879 120.400 -0.034 0.000 2.340 213 K HA 0.969 5.292 4.320 0.005 0.000 0.244 213 K C -1.400 175.207 176.600 0.011 0.000 0.973 213 K CA -0.946 55.279 56.287 -0.103 0.000 0.828 213 K CB 2.256 34.425 32.500 -0.550 0.000 1.226 213 K HN 0.660 nan 8.250 nan 0.000 0.437 214 A N 1.371 124.326 122.820 0.225 0.000 2.486 214 A HA 0.477 4.800 4.320 0.005 0.000 0.300 214 A C -1.338 176.457 177.584 0.351 0.000 1.048 214 A CA -0.733 51.545 52.037 0.402 0.000 0.696 214 A CB 1.458 20.865 19.000 0.679 0.000 1.278 214 A HN 0.751 nan 8.150 nan 0.000 0.405 215 R N 1.919 122.667 120.500 0.413 0.000 2.216 215 R HA 0.542 4.885 4.340 0.005 0.000 0.332 215 R C -1.508 174.845 176.300 0.088 0.000 1.056 215 R CA -0.020 56.226 56.100 0.243 0.000 0.901 215 R CB 0.422 30.854 30.300 0.220 0.000 1.039 215 R HN 0.457 nan 8.270 nan 0.000 0.456 216 V N 5.633 125.519 119.914 -0.046 0.000 2.540 216 V HA 0.432 4.555 4.120 0.005 0.000 0.302 216 V C -0.253 175.615 176.094 -0.377 0.000 1.035 216 V CA -0.831 61.292 62.300 -0.296 0.000 0.873 216 V CB 1.676 33.276 31.823 -0.372 0.000 0.992 216 V HN 0.727 nan 8.190 nan 0.000 0.428 217 R N 3.572 123.810 120.500 -0.438 0.000 2.360 217 R HA 0.466 4.809 4.340 0.005 0.000 0.318 217 R C -1.011 175.011 176.300 -0.464 0.000 0.950 217 R CA -0.570 55.320 56.100 -0.351 0.000 0.837 217 R CB 0.720 30.923 30.300 -0.162 0.000 1.165 217 R HN 0.816 nan 8.270 nan 0.000 0.458 218 H N 3.722 122.710 119.070 -0.137 0.000 2.488 218 H HA 0.273 4.832 4.556 0.005 0.000 0.322 218 H C -0.671 174.590 175.328 -0.110 0.000 1.078 218 H CA -0.518 55.404 56.048 -0.209 0.000 1.260 218 H CB 1.796 31.245 29.762 -0.521 0.000 1.425 218 H HN 0.385 nan 8.280 nan 0.000 0.471 219 K N 1.633 122.075 120.400 0.069 0.000 2.601 219 K HA 0.211 4.534 4.320 0.005 0.000 0.249 219 K C 0.026 176.683 176.600 0.094 0.000 0.966 219 K CA -0.312 56.011 56.287 0.060 0.000 0.827 219 K CB 1.065 33.582 32.500 0.029 0.000 1.178 219 K HN 0.650 nan 8.250 nan 0.000 0.437 220 S N 2.766 118.428 115.700 -0.064 0.000 2.613 220 S HA 0.133 4.606 4.470 0.005 0.000 0.235 220 S C -0.047 174.397 174.600 -0.260 0.000 1.073 220 S CA -0.327 57.635 58.200 -0.396 0.000 0.899 220 S CB -0.049 62.739 63.200 -0.686 0.000 0.818 220 S HN 0.507 nan 8.310 nan 0.000 0.484 221 K N 2.321 122.610 120.400 -0.185 0.000 2.366 221 K HA 0.332 4.655 4.320 0.005 0.000 0.279 221 K C 1.089 177.627 176.600 -0.104 0.000 1.098 221 K CA 0.698 56.875 56.287 -0.183 0.000 1.087 221 K CB -0.366 32.013 32.500 -0.203 0.000 0.901 221 K HN 0.578 nan 8.250 nan 0.000 0.463 222 G N 1.618 110.362 108.800 -0.093 0.000 2.189 222 G HA2 -0.275 3.688 3.960 0.005 0.000 0.267 222 G HA3 -0.275 3.688 3.960 0.005 0.000 0.267 222 G C 0.264 175.183 174.900 0.033 0.000 0.975 222 G CA 0.077 45.158 45.100 -0.033 0.000 0.644 222 G HN 0.444 nan 8.290 nan 0.000 0.537 223 V N 1.369 121.334 119.914 0.084 0.000 2.508 223 V HA 0.376 4.499 4.120 0.005 0.000 0.281 223 V C 1.185 177.429 176.094 0.250 0.000 1.041 223 V CA 0.738 63.159 62.300 0.202 0.000 1.016 223 V CB 1.154 33.190 31.823 0.356 0.000 0.984 223 V HN 0.448 nan 8.190 nan 0.000 0.478 224 D N 3.811 124.311 120.400 0.167 0.000 3.039 224 D HA -0.214 4.429 4.640 0.005 0.000 0.222 224 D C 1.270 177.621 176.300 0.086 0.000 1.179 224 D CA 1.866 55.948 54.000 0.136 0.000 0.880 224 D CB -1.317 39.606 40.800 0.205 0.000 1.115 224 D HN 1.419 nan 8.370 nan 0.000 0.416 225 G N -0.972 107.868 108.800 0.067 0.000 2.141 225 G HA2 -0.310 3.653 3.960 0.005 0.000 0.242 225 G HA3 -0.310 3.653 3.960 0.005 0.000 0.242 225 G C 0.203 175.108 174.900 0.007 0.000 0.982 225 G CA 0.177 45.294 45.100 0.028 0.000 0.662 225 G HN 0.551 nan 8.290 nan 0.000 0.527 226 L N 1.811 123.044 121.223 0.018 0.000 2.485 226 L HA 0.572 4.915 4.340 0.005 0.000 0.275 226 L C 1.430 178.254 176.870 -0.077 0.000 1.207 226 L CA 0.889 55.707 54.840 -0.036 0.000 0.855 226 L CB 0.423 42.443 42.059 -0.066 0.000 1.114 226 L HN 0.502 nan 8.230 nan 0.000 0.485 227 G N 2.860 111.611 108.800 -0.081 0.000 2.474 227 G HA2 -0.057 3.906 3.960 0.005 0.000 0.233 227 G HA3 -0.057 3.906 3.960 0.005 0.000 0.233 227 G C 0.395 175.192 174.900 -0.171 0.000 1.278 227 G CA -0.212 44.836 45.100 -0.087 0.000 0.861 227 G HN 0.864 nan 8.290 nan 0.000 0.567 228 D N 0.363 120.606 120.400 -0.262 0.000 2.312 228 D HA -0.036 4.607 4.640 0.005 0.000 0.211 228 D C 0.820 176.669 176.300 -0.751 0.000 0.964 228 D CA 1.194 54.876 54.000 -0.531 0.000 0.877 228 D CB 0.127 40.508 40.800 -0.698 0.000 0.924 228 D HN 0.557 nan 8.370 nan 0.000 0.515 229 Y N -0.453 119.804 120.300 -0.073 0.000 2.588 229 Y HA 0.207 4.760 4.550 0.005 0.000 0.247 229 Y C 0.508 176.358 175.900 -0.083 0.000 1.157 229 Y CA -0.442 57.613 58.100 -0.076 0.000 1.215 229 Y CB -0.069 38.360 38.460 -0.052 0.000 1.245 229 Y HN -0.312 nan 8.280 nan 0.000 0.534 230 T N 0.931 115.474 114.554 -0.018 0.000 2.867 230 T HA 0.026 4.379 4.350 0.005 0.000 0.297 230 T C 0.464 175.116 174.700 -0.080 0.000 0.989 230 T CA 0.209 62.280 62.100 -0.048 0.000 1.159 230 T CB 0.710 69.520 68.868 -0.096 0.000 0.928 230 T HN 0.192 nan 8.240 nan 0.000 0.538 231 S N 4.132 119.805 115.700 -0.045 0.000 2.439 231 S HA 0.383 4.856 4.470 0.005 0.000 0.282 231 S C -0.173 174.408 174.600 -0.033 0.000 1.170 231 S CA -0.938 57.230 58.200 -0.054 0.000 1.054 231 S CB -0.235 62.949 63.200 -0.027 0.000 0.956 231 S HN 0.445 nan 8.310 nan 0.000 0.490 232 I N 4.588 125.140 120.570 -0.030 0.000 2.339 232 I HA 0.297 4.470 4.170 0.005 0.000 0.290 232 I C 0.444 176.643 176.117 0.138 0.000 0.994 232 I CA -0.357 60.970 61.300 0.044 0.000 1.191 232 I CB 1.264 39.241 38.000 -0.039 0.000 1.343 232 I HN 0.518 nan 8.210 nan 0.000 0.458 233 S N 5.814 121.576 115.700 0.103 0.000 2.537 233 S HA 0.568 5.041 4.470 0.005 0.000 0.275 233 S C 0.019 174.652 174.600 0.054 0.000 1.272 233 S CA -0.593 57.656 58.200 0.082 0.000 1.050 233 S CB 1.515 64.753 63.200 0.063 0.000 0.961 233 S HN 0.481 nan 8.310 nan 0.000 0.496 234 V N 1.166 121.056 119.914 -0.040 0.000 2.823 234 V HA 0.816 4.939 4.120 0.005 0.000 0.312 234 V C -0.747 175.256 176.094 -0.152 0.000 1.072 234 V CA -0.964 61.248 62.300 -0.147 0.000 0.937 234 V CB 1.813 33.319 31.823 -0.528 0.000 1.013 234 V HN 0.834 nan 8.190 nan 0.000 0.430 235 K N 4.436 124.763 120.400 -0.122 0.000 2.832 235 K HA 0.478 4.801 4.320 0.005 0.000 0.243 235 K C -3.018 173.492 176.600 -0.150 0.000 1.117 235 K CA -1.348 54.830 56.287 -0.182 0.000 1.068 235 K CB 2.191 34.644 32.500 -0.078 0.000 1.286 235 K HN 0.665 nan 8.250 nan 0.000 0.553 236 P HA 0.191 nan 4.420 nan 0.000 0.272 236 P C -1.042 176.193 177.300 -0.108 0.000 1.223 236 P CA -0.251 62.780 63.100 -0.115 0.000 0.784 236 P CB 1.582 33.145 31.700 -0.228 0.000 0.923 237 A N 1.857 124.656 122.820 -0.037 0.000 2.556 237 A HA 0.721 5.044 4.320 0.005 0.000 0.294 237 A C -1.490 175.955 177.584 -0.232 0.000 1.091 237 A CA -0.536 51.436 52.037 -0.108 0.000 0.704 237 A CB 0.933 19.949 19.000 0.027 0.000 1.300 237 A HN 0.284 nan 8.150 nan 0.000 0.406 238 F N 1.078 121.132 119.950 0.173 0.000 2.404 238 F HA 0.521 5.051 4.527 0.005 0.000 0.354 238 F C -0.635 175.370 175.800 0.342 0.000 1.122 238 F CA -0.515 57.569 58.000 0.140 0.000 1.080 238 F CB 0.988 40.068 39.000 0.134 0.000 1.131 238 F HN 0.360 nan 8.300 nan 0.000 0.471 239 Y N 4.405 124.902 120.300 0.329 0.000 2.367 239 Y HA 0.522 5.074 4.550 0.004 0.000 0.342 239 Y C 0.242 176.320 175.900 0.297 0.000 0.979 239 Y CA -1.567 56.687 58.100 0.257 0.000 1.161 239 Y CB 0.602 39.154 38.460 0.154 0.000 1.155 239 Y HN 0.354 nan 8.280 nan 0.000 0.503 240 I N 3.068 123.883 120.570 0.408 0.000 2.509 240 I HA 0.252 4.425 4.170 0.005 0.000 0.293 240 I C 0.042 176.295 176.117 0.227 0.000 1.020 240 I CA -1.155 60.306 61.300 0.269 0.000 1.088 240 I CB 2.246 40.376 38.000 0.216 0.000 1.267 240 I HN 0.500 nan 8.210 nan 0.000 0.430 241 T N 0.330 115.001 114.554 0.195 0.000 2.928 241 T HA 0.051 4.404 4.350 0.005 0.000 0.305 241 T C 0.733 175.584 174.700 0.252 0.000 1.035 241 T CA -0.247 61.952 62.100 0.165 0.000 1.145 241 T CB 1.572 70.495 68.868 0.092 0.000 0.963 241 T HN 0.800 nan 8.240 nan 0.000 0.545 242 E N 2.412 122.713 120.200 0.169 0.000 2.170 242 E HA 0.123 4.476 4.350 0.005 0.000 0.191 242 E C 1.344 178.078 176.600 0.223 0.000 0.981 242 E CA 0.467 56.979 56.400 0.187 0.000 0.830 242 E CB -0.264 29.491 29.700 0.092 0.000 0.775 242 E HN 0.893 nan 8.360 nan 0.000 0.470 243 G N 0.557 109.417 108.800 0.101 0.000 2.574 243 G HA2 0.113 4.076 3.960 0.005 0.000 0.248 243 G HA3 0.113 4.076 3.960 0.005 0.000 0.248 243 G C -0.293 174.509 174.900 -0.165 0.000 1.422 243 G CA 0.053 45.154 45.100 0.001 0.000 1.051 243 G HN 0.288 nan 8.290 nan 0.000 0.560 244 D N -1.517 118.754 120.400 -0.216 0.000 2.440 244 D HA 0.062 4.705 4.640 0.005 0.000 0.269 244 D C 1.438 177.634 176.300 -0.174 0.000 1.249 244 D CA -0.144 53.680 54.000 -0.293 0.000 1.055 244 D CB 0.153 40.824 40.800 -0.216 0.000 1.104 244 D HN 0.452 nan 8.370 nan 0.000 0.561 245 E N -0.798 119.306 120.200 -0.160 0.000 2.409 245 E HA -0.162 4.191 4.350 0.005 0.000 0.198 245 E C 1.243 177.782 176.600 -0.102 0.000 1.024 245 E CA 1.376 57.695 56.400 -0.136 0.000 0.861 245 E CB -0.839 28.771 29.700 -0.150 0.000 0.788 245 E HN 0.593 nan 8.360 nan 0.000 0.521 246 T N -1.386 113.118 114.554 -0.083 0.000 3.065 246 T HA 0.017 4.370 4.350 0.005 0.000 0.252 246 T C 1.131 175.802 174.700 -0.048 0.000 1.099 246 T CA 0.454 62.519 62.100 -0.059 0.000 1.063 246 T CB -0.342 68.497 68.868 -0.049 0.000 0.948 246 T HN 0.242 nan 8.240 nan 0.000 0.506 247 T N -0.805 113.719 114.554 -0.050 0.000 2.874 247 T HA 0.452 4.805 4.350 0.005 0.000 0.281 247 T C 0.318 175.002 174.700 -0.028 0.000 0.994 247 T CA -0.463 61.615 62.100 -0.036 0.000 1.015 247 T CB 1.715 70.564 68.868 -0.031 0.000 1.028 247 T HN -0.025 nan 8.240 nan 0.000 0.523 248 D N 0.140 120.523 120.400 -0.029 0.000 2.379 248 D HA 0.114 4.757 4.640 0.005 0.000 0.218 248 D C 0.887 177.161 176.300 -0.042 0.000 1.006 248 D CA 0.489 54.468 54.000 -0.035 0.000 0.893 248 D CB 0.120 40.894 40.800 -0.042 0.000 1.019 248 D HN 0.849 nan 8.370 nan 0.000 0.503 249 T N -0.452 114.079 114.554 -0.039 0.000 2.919 249 T HA 0.430 4.783 4.350 0.005 0.000 0.302 249 T C 0.270 174.947 174.700 -0.039 0.000 1.031 249 T CA -0.436 61.631 62.100 -0.055 0.000 1.127 249 T CB 0.864 69.701 68.868 -0.053 0.000 0.952 249 T HN -0.010 nan 8.240 nan 0.000 0.540 250 L N 2.831 124.003 121.223 -0.085 0.000 2.342 250 L HA 0.565 4.908 4.340 0.005 0.000 0.271 250 L C -0.289 176.507 176.870 -0.123 0.000 1.008 250 L CA -1.528 53.274 54.840 -0.064 0.000 0.818 250 L CB 1.689 43.679 42.059 -0.115 0.000 1.296 250 L HN 0.509 nan 8.230 nan 0.000 0.427 251 I N 2.242 122.784 120.570 -0.047 0.000 2.354 251 I HA 0.269 4.442 4.170 0.005 0.000 0.292 251 I C 0.110 176.138 176.117 -0.148 0.000 0.989 251 I CA -0.536 60.667 61.300 -0.162 0.000 1.188 251 I CB 1.412 39.307 38.000 -0.175 0.000 1.342 251 I HN 0.600 nan 8.210 nan 0.000 0.457 252 K N 6.755 127.008 120.400 -0.245 0.000 2.276 252 K HA 0.306 4.629 4.320 0.005 0.000 0.285 252 K C -1.663 174.846 176.600 -0.152 0.000 1.062 252 K CA -0.187 56.094 56.287 -0.010 0.000 0.918 252 K CB 0.502 32.982 32.500 -0.035 0.000 1.055 252 K HN 0.383 nan 8.250 nan 0.000 0.477 253 Y N 2.179 122.603 120.300 0.208 0.000 2.335 253 Y HA 0.264 4.817 4.550 0.005 0.000 0.338 253 Y C 0.289 176.251 175.900 0.104 0.000 0.977 253 Y CA -0.487 57.703 58.100 0.150 0.000 1.114 253 Y CB 2.169 40.749 38.460 0.200 0.000 1.182 253 Y HN 0.664 nan 8.280 nan 0.000 0.463 254 T N -2.310 112.361 114.554 0.195 0.000 2.896 254 T HA 0.531 4.884 4.350 0.005 0.000 0.297 254 T C 0.323 175.084 174.700 0.101 0.000 1.108 254 T CA -0.278 61.871 62.100 0.082 0.000 1.004 254 T CB 1.692 70.572 68.868 0.020 0.000 1.159 254 T HN 0.551 nan 8.240 nan 0.000 0.499 255 S N -0.725 115.020 115.700 0.075 0.000 2.648 255 S HA 0.316 4.789 4.470 0.005 0.000 0.270 255 S C -0.129 174.596 174.600 0.209 0.000 1.082 255 S CA -0.325 57.966 58.200 0.151 0.000 1.116 255 S CB -0.274 63.048 63.200 0.204 0.000 1.040 255 S HN 1.167 nan 8.310 nan 0.000 0.572 256 Y N -0.616 119.718 120.300 0.056 0.000 2.581 256 Y HA 0.845 5.398 4.550 0.005 0.000 0.337 256 Y C -0.470 175.452 175.900 0.038 0.000 1.108 256 Y CA -0.949 57.180 58.100 0.048 0.000 1.033 256 Y CB 0.762 39.254 38.460 0.053 0.000 1.318 256 Y HN 0.159 nan 8.280 nan 0.000 0.459 257 G N 0.572 109.443 108.800 0.119 0.000 2.498 257 G HA2 0.567 4.530 3.960 0.005 0.000 0.312 257 G HA3 0.567 4.530 3.960 0.005 0.000 0.312 257 G C -1.664 173.364 174.900 0.213 0.000 1.230 257 G CA -0.943 44.181 45.100 0.040 0.000 0.968 257 G HN 0.836 nan 8.290 nan 0.000 0.481 258 S N -0.755 115.024 115.700 0.132 0.000 2.536 258 S HA 0.807 5.280 4.470 0.005 0.000 0.271 258 S C -0.821 173.846 174.600 0.112 0.000 1.134 258 S CA -0.510 57.783 58.200 0.155 0.000 0.897 258 S CB 1.903 65.239 63.200 0.227 0.000 1.094 258 S HN 0.704 nan 8.310 nan 0.000 0.473 259 T N 2.442 117.051 114.554 0.091 0.000 2.916 259 T HA 0.870 5.223 4.350 0.005 0.000 0.298 259 T C 0.066 174.720 174.700 -0.076 0.000 1.031 259 T CA -0.127 62.002 62.100 0.049 0.000 0.993 259 T CB 1.336 70.220 68.868 0.028 0.000 1.045 259 T HN 1.290 nan 8.240 nan 0.000 0.454 260 G N 0.816 109.487 108.800 -0.214 0.000 2.345 260 G HA2 0.402 4.365 3.960 0.005 0.000 0.285 260 G HA3 0.402 4.365 3.960 0.005 0.000 0.285 260 G C -1.335 173.253 174.900 -0.519 0.000 1.297 260 G CA -0.672 44.222 45.100 -0.342 0.000 0.875 260 G HN 0.693 nan 8.290 nan 0.000 0.506 261 S N 0.364 115.825 115.700 -0.398 0.000 2.404 261 S HA 0.493 4.966 4.470 0.005 0.000 0.309 261 S C -0.246 174.109 174.600 -0.408 0.000 1.076 261 S CA -0.607 57.390 58.200 -0.338 0.000 1.095 261 S CB -0.369 62.724 63.200 -0.177 0.000 0.972 261 S HN 0.487 nan 8.310 nan 0.000 0.484 262 H N 3.563 122.525 119.070 -0.180 0.000 2.668 262 H HA 0.178 4.737 4.556 0.005 0.000 0.303 262 H C 1.184 176.366 175.328 -0.243 0.000 1.074 262 H CA -0.154 55.791 56.048 -0.171 0.000 1.406 262 H CB 1.267 30.975 29.762 -0.090 0.000 1.442 262 H HN 0.730 nan 8.280 nan 0.000 0.482 263 S N 1.697 117.227 115.700 -0.284 0.000 2.501 263 S HA 0.059 4.532 4.470 0.005 0.000 0.220 263 S C 1.679 175.973 174.600 -0.510 0.000 0.997 263 S CA 0.136 58.017 58.200 -0.532 0.000 0.919 263 S CB 0.257 62.840 63.200 -1.029 0.000 0.778 263 S HN 0.916 nan 8.310 nan 0.000 0.523 264 G N 0.983 109.590 108.800 -0.322 0.000 2.221 264 G HA2 -0.259 3.704 3.960 0.005 0.000 0.265 264 G HA3 -0.259 3.704 3.960 0.005 0.000 0.265 264 G C -0.332 174.481 174.900 -0.145 0.000 1.041 264 G CA 0.099 45.096 45.100 -0.172 0.000 0.807 264 G HN 0.489 nan 8.290 nan 0.000 0.502 265 Y N 1.019 121.150 120.300 -0.281 0.000 2.359 265 Y HA 0.246 4.799 4.550 0.005 0.000 0.330 265 Y C 1.867 177.407 175.900 -0.600 0.000 1.143 265 Y CA -1.210 56.563 58.100 -0.544 0.000 1.318 265 Y CB 0.663 38.517 38.460 -1.010 0.000 1.234 265 Y HN 0.341 nan 8.280 nan 0.000 0.522 266 D N 1.951 122.202 120.400 -0.249 0.000 2.190 266 D HA -0.277 4.366 4.640 0.005 0.000 0.200 266 D C 1.405 177.660 176.300 -0.076 0.000 0.992 266 D CA 1.498 55.430 54.000 -0.112 0.000 0.854 266 D CB -0.907 39.891 40.800 -0.002 0.000 0.936 266 D HN 0.613 nan 8.370 nan 0.000 0.462 267 F N -0.253 119.749 119.950 0.086 0.000 2.661 267 F HA 0.234 4.765 4.527 0.005 0.000 0.298 267 F C 1.013 176.856 175.800 0.071 0.000 1.137 267 F CA 0.157 58.195 58.000 0.063 0.000 1.454 267 F CB -0.212 38.818 39.000 0.050 0.000 1.103 267 F HN -0.251 nan 8.300 nan 0.000 0.577 268 D N 0.094 120.429 120.400 -0.108 0.000 2.349 268 D HA 0.001 4.644 4.640 0.005 0.000 0.214 268 D C -0.101 176.192 176.300 -0.011 0.000 1.063 268 D CA 0.169 54.172 54.000 0.005 0.000 0.847 268 D CB -0.296 40.466 40.800 -0.063 0.000 0.933 268 D HN 0.233 nan 8.370 nan 0.000 0.513 269 D N 1.525 121.907 120.400 -0.030 0.000 2.506 269 D HA 0.006 4.649 4.640 0.005 0.000 0.234 269 D C 0.618 176.900 176.300 -0.029 0.000 1.143 269 D CA 0.532 54.509 54.000 -0.040 0.000 0.871 269 D CB 0.566 41.350 40.800 -0.026 0.000 1.190 269 D HN -0.057 nan 8.370 nan 0.000 0.459 270 N N 0.207 118.867 118.700 -0.067 0.000 2.476 270 N HA 0.337 5.080 4.740 0.005 0.000 0.275 270 N C -0.473 175.007 175.510 -0.049 0.000 1.190 270 N CA -0.165 52.806 53.050 -0.133 0.000 0.977 270 N CB 0.961 39.257 38.487 -0.319 0.000 1.200 270 N HN 0.134 nan 8.380 nan 0.000 0.515 271 T N 1.289 115.807 114.554 -0.060 0.000 2.772 271 T HA 0.266 4.619 4.350 0.005 0.000 0.288 271 T C -0.134 174.660 174.700 0.157 0.000 0.994 271 T CA -0.513 61.638 62.100 0.085 0.000 0.951 271 T CB 0.628 69.567 68.868 0.118 0.000 0.933 271 T HN 0.201 nan 8.240 nan 0.000 0.447 272 L N 3.917 125.305 121.223 0.275 0.000 2.360 272 L HA 0.558 4.901 4.340 0.005 0.000 0.276 272 L C -0.440 176.575 176.870 0.241 0.000 1.121 272 L CA 0.174 55.206 54.840 0.321 0.000 0.845 272 L CB 0.425 42.599 42.059 0.191 0.000 1.143 272 L HN 0.486 nan 8.230 nan 0.000 0.452 273 D N 4.464 124.997 120.400 0.222 0.000 2.479 273 D HA 0.422 5.065 4.640 0.005 0.000 0.246 273 D C -1.330 175.065 176.300 0.157 0.000 1.336 273 D CA -0.184 53.917 54.000 0.169 0.000 0.967 273 D CB 1.458 42.334 40.800 0.128 0.000 1.275 273 D HN 0.395 nan 8.370 nan 0.000 0.577 274 V N 0.448 120.455 119.914 0.154 0.000 2.769 274 V HA 0.679 4.802 4.120 0.005 0.000 0.312 274 V C -0.177 175.893 176.094 -0.040 0.000 1.061 274 V CA -0.950 61.409 62.300 0.098 0.000 0.931 274 V CB 1.974 33.901 31.823 0.172 0.000 1.010 274 V HN 0.351 nan 8.190 nan 0.000 0.433 275 M N 3.454 123.015 119.600 -0.065 0.000 2.180 275 M HA 0.619 5.102 4.480 0.005 0.000 0.358 275 M C -0.575 175.514 176.300 -0.352 0.000 1.233 275 M CA -0.292 54.896 55.300 -0.187 0.000 1.114 275 M CB 1.076 33.628 32.600 -0.081 0.000 1.594 275 M HN 0.649 nan 8.290 nan 0.000 0.467 276 V N 2.492 121.983 119.914 -0.705 0.000 2.735 276 V HA 0.584 4.707 4.120 0.005 0.000 0.310 276 V C -0.183 175.502 176.094 -0.682 0.000 1.061 276 V CA -0.662 61.126 62.300 -0.854 0.000 0.913 276 V CB 2.408 33.502 31.823 -1.215 0.000 1.005 276 V HN 0.876 nan 8.190 nan 0.000 0.428 277 T N 5.962 120.338 114.554 -0.297 0.000 2.815 277 T HA 0.712 5.065 4.350 0.005 0.000 0.289 277 T C -0.656 174.012 174.700 -0.054 0.000 1.000 277 T CA -0.259 61.780 62.100 -0.101 0.000 0.958 277 T CB 0.638 69.492 68.868 -0.023 0.000 0.944 277 T HN 0.372 nan 8.240 nan 0.000 0.442 278 L N 2.446 123.672 121.223 0.005 0.000 2.370 278 L HA 0.593 4.936 4.340 0.005 0.000 0.266 278 L C 0.692 177.581 176.870 0.032 0.000 1.002 278 L CA -1.174 53.600 54.840 -0.112 0.000 0.818 278 L CB 2.229 44.062 42.059 -0.375 0.000 1.325 278 L HN 0.666 nan 8.230 nan 0.000 0.418 279 S N 1.121 116.892 115.700 0.118 0.000 2.579 279 S HA 0.513 4.986 4.470 0.005 0.000 0.275 279 S C 0.319 175.072 174.600 0.254 0.000 1.345 279 S CA -0.661 57.650 58.200 0.184 0.000 1.031 279 S CB 1.181 64.492 63.200 0.185 0.000 0.892 279 S HN 0.722 nan 8.310 nan 0.000 0.529 280 A N 1.759 124.660 122.820 0.136 0.000 2.520 280 A HA 0.577 4.901 4.320 0.005 0.000 0.235 280 A C 1.165 178.805 177.584 0.094 0.000 1.065 280 A CA 0.410 52.507 52.037 0.100 0.000 0.764 280 A CB -1.160 17.867 19.000 0.045 0.000 1.002 280 A HN 2.422 nan 8.150 nan 0.000 0.502 281 G N -0.614 108.228 108.800 0.069 0.000 2.384 281 G HA2 0.254 4.217 3.960 0.005 0.000 0.668 281 G HA3 0.254 4.217 3.960 0.005 0.000 0.668 281 G C -0.731 174.161 174.900 -0.013 0.000 1.280 281 G CA -0.468 44.629 45.100 -0.005 0.000 0.992 281 G HN 1.522 nan 8.290 nan 0.000 0.512 282 V N 2.132 121.979 119.914 -0.110 0.000 2.498 282 V HA 0.524 4.647 4.120 0.005 0.000 0.279 282 V C 0.190 176.117 176.094 -0.277 0.000 1.048 282 V CA -0.254 61.989 62.300 -0.094 0.000 0.967 282 V CB 1.177 32.959 31.823 -0.068 0.000 0.988 282 V HN 0.702 nan 8.190 nan 0.000 0.473 283 H N 4.189 123.228 119.070 -0.052 0.000 2.600 283 H HA 0.487 5.047 4.556 0.007 0.000 0.357 283 H C -0.358 174.872 175.328 -0.163 0.000 1.106 283 H CA -0.768 55.234 56.048 -0.076 0.000 1.193 283 H CB 2.291 32.026 29.762 -0.045 0.000 1.594 283 H HN 0.530 nan 8.280 nan 0.000 0.526 284 R N 2.060 122.501 120.500 -0.098 0.000 2.368 284 R HA 0.462 4.805 4.340 0.005 0.000 0.302 284 R C -1.315 174.785 176.300 -0.335 0.000 1.002 284 R CA -0.596 55.325 56.100 -0.298 0.000 0.929 284 R CB 0.797 30.854 30.300 -0.405 0.000 1.073 284 R HN 0.297 nan 8.270 nan 0.000 0.464 285 V N 5.668 125.194 119.914 -0.646 0.000 2.444 285 V HA 0.418 4.541 4.120 0.005 0.000 0.294 285 V C -0.978 174.776 176.094 -0.566 0.000 1.022 285 V CA -0.630 61.291 62.300 -0.631 0.000 0.850 285 V CB 1.445 32.530 31.823 -1.231 0.000 0.992 285 V HN 0.633 nan 8.190 nan 0.000 0.426 286 F N 5.757 125.680 119.950 -0.045 0.000 2.332 286 F HA 0.485 5.015 4.527 0.004 0.000 0.368 286 F C -2.325 173.430 175.800 -0.076 0.000 1.110 286 F CA -2.588 55.419 58.000 0.012 0.000 1.087 286 F CB 1.636 40.680 39.000 0.074 0.000 1.235 286 F HN 0.298 nan 8.300 nan 0.000 0.470 287 P HA 0.177 nan 4.420 nan 0.000 0.276 287 P C -0.835 176.146 177.300 -0.532 0.000 1.253 287 P CA -0.129 62.603 63.100 -0.613 0.000 0.766 287 P CB 1.032 32.009 31.700 -1.204 0.000 0.845 288 V N 0.400 120.129 119.914 -0.307 0.000 3.130 288 V HA 0.713 4.836 4.120 0.005 0.000 0.310 288 V C -0.662 175.483 176.094 0.084 0.000 1.158 288 V CA -1.410 60.827 62.300 -0.105 0.000 1.029 288 V CB 2.377 33.974 31.823 -0.376 0.000 1.057 288 V HN 0.204 nan 8.190 nan 0.000 0.436 289 E N 1.452 121.684 120.200 0.053 0.000 2.174 289 E HA 0.504 4.857 4.350 0.005 0.000 0.282 289 E C 0.805 177.502 176.600 0.161 0.000 0.992 289 E CA 0.373 56.806 56.400 0.054 0.000 0.803 289 E CB 1.639 31.290 29.700 -0.082 0.000 1.090 289 E HN 1.014 nan 8.360 nan 0.000 0.396 290 T N 0.758 115.411 114.554 0.166 0.000 3.065 290 T HA 0.139 4.492 4.350 0.005 0.000 0.252 290 T C 0.437 175.367 174.700 0.383 0.000 1.099 290 T CA -0.099 62.168 62.100 0.277 0.000 1.063 290 T CB 0.065 69.053 68.868 0.201 0.000 0.948 290 T HN 0.296 nan 8.240 nan 0.000 0.506 291 E N 1.136 121.510 120.200 0.289 0.000 2.113 291 E HA 0.501 4.854 4.350 0.005 0.000 0.273 291 E C -1.378 175.331 176.600 0.180 0.000 0.924 291 E CA -0.898 55.638 56.400 0.227 0.000 0.764 291 E CB 1.077 30.858 29.700 0.135 0.000 1.104 291 E HN 0.255 nan 8.360 nan 0.000 0.406 292 L N 5.361 126.534 121.223 -0.083 0.000 2.272 292 L HA 0.372 4.715 4.340 0.005 0.000 0.284 292 L C -0.654 176.082 176.870 -0.225 0.000 1.045 292 L CA -0.265 54.257 54.840 -0.531 0.000 0.842 292 L CB 0.859 42.092 42.059 -1.376 0.000 1.224 292 L HN 0.549 nan 8.230 nan 0.000 0.430 293 D N 2.428 122.792 120.400 -0.059 0.000 2.389 293 D HA -0.101 4.542 4.640 0.005 0.000 0.247 293 D C 0.817 177.125 176.300 0.013 0.000 1.128 293 D CA 0.013 54.038 54.000 0.042 0.000 0.884 293 D CB 0.856 41.727 40.800 0.118 0.000 1.194 293 D HN 0.653 nan 8.370 nan 0.000 0.441 294 Y N 4.253 124.522 120.300 -0.053 0.000 2.139 294 Y HA -0.285 4.268 4.550 0.005 0.000 0.282 294 Y C 1.553 177.423 175.900 -0.050 0.000 1.179 294 Y CA 2.008 60.075 58.100 -0.056 0.000 1.161 294 Y CB 0.155 38.595 38.460 -0.032 0.000 0.970 294 Y HN 0.444 nan 8.280 nan 0.000 0.511 295 D N 0.039 120.422 120.400 -0.028 0.000 2.178 295 D HA -0.144 4.499 4.640 0.005 0.000 0.202 295 D C 2.264 178.477 176.300 -0.145 0.000 0.974 295 D CA 1.308 55.243 54.000 -0.107 0.000 0.841 295 D CB -0.439 40.364 40.800 0.006 0.000 0.953 295 D HN 0.528 nan 8.370 nan 0.000 0.478 296 A N 0.825 123.597 122.820 -0.079 0.000 1.930 296 A HA -0.098 4.225 4.320 0.005 0.000 0.217 296 A C 2.550 180.011 177.584 -0.205 0.000 1.175 296 A CA 0.908 52.894 52.037 -0.085 0.000 0.627 296 A CB -0.626 18.454 19.000 0.133 0.000 0.815 296 A HN 0.121 nan 8.150 nan 0.000 0.443 297 V N 0.188 119.962 119.914 -0.234 0.000 2.295 297 V HA -0.269 3.854 4.120 0.005 0.000 0.246 297 V C 2.764 178.707 176.094 -0.252 0.000 1.049 297 V CA 2.067 64.217 62.300 -0.250 0.000 1.024 297 V CB -0.812 30.846 31.823 -0.275 0.000 0.648 297 V HN 0.544 nan 8.190 nan 0.000 0.447 298 Q N 0.004 119.588 119.800 -0.359 0.000 2.046 298 Q HA -0.179 4.164 4.340 0.005 0.000 0.200 298 Q C 2.204 178.094 176.000 -0.184 0.000 0.975 298 Q CA 1.698 57.315 55.803 -0.310 0.000 0.836 298 Q CB -0.351 28.120 28.738 -0.445 0.000 0.896 298 Q HN 0.718 nan 8.270 nan 0.000 0.428 299 E N 0.100 120.199 120.200 -0.168 0.000 2.051 299 E HA -0.074 4.279 4.350 0.005 0.000 0.189 299 E C 1.629 178.173 176.600 -0.094 0.000 0.979 299 E CA 1.418 57.752 56.400 -0.110 0.000 0.803 299 E CB 0.414 30.057 29.700 -0.095 0.000 0.761 299 E HN 0.273 nan 8.360 nan 0.000 0.451 300 V N -2.649 117.187 119.914 -0.130 0.000 3.252 300 V HA 0.215 4.338 4.120 0.005 0.000 0.320 300 V C -0.469 175.598 176.094 -0.044 0.000 1.459 300 V CA -0.500 61.738 62.300 -0.103 0.000 1.095 300 V CB 0.410 32.139 31.823 -0.156 0.000 0.997 300 V HN 0.045 nan 8.190 nan 0.000 0.469 301 Q N 0.224 119.985 119.800 -0.065 0.000 2.475 301 Q HA -0.219 4.124 4.340 0.005 0.000 0.280 301 Q C 0.205 176.233 176.000 0.046 0.000 1.234 301 Q CA 1.354 57.142 55.803 -0.025 0.000 0.873 301 Q CB -2.830 25.904 28.738 -0.006 0.000 1.256 301 Q HN 0.922 nan 8.270 nan 0.000 0.475 302 H N -0.278 118.706 119.070 -0.144 0.000 2.790 302 H HA 0.309 4.868 4.556 0.006 0.000 0.358 302 H C 0.128 175.244 175.328 -0.355 0.000 1.103 302 H CA -0.218 55.704 56.048 -0.210 0.000 1.426 302 H CB 0.871 30.489 29.762 -0.240 0.000 1.424 302 H HN 0.203 nan 8.280 nan 0.000 0.599 303 D N 1.317 121.554 120.400 -0.271 0.000 2.596 303 D HA 0.107 4.750 4.640 0.005 0.000 0.262 303 D C -1.134 174.948 176.300 -0.363 0.000 1.210 303 D CA -0.737 53.042 54.000 -0.368 0.000 0.873 303 D CB 0.862 41.592 40.800 -0.118 0.000 1.408 303 D HN 0.348 nan 8.370 nan 0.000 0.441 304 W N 1.564 122.772 121.300 -0.153 0.000 2.293 304 W HA 0.136 4.799 4.660 0.005 0.000 0.342 304 W C 0.512 176.988 176.519 -0.071 0.000 1.274 304 W CA 0.452 57.677 57.345 -0.200 0.000 1.290 304 W CB -0.044 29.206 29.460 -0.350 0.000 1.176 304 W HN 0.424 nan 8.180 nan 0.000 0.570 305 Y N -1.672 118.840 120.300 0.354 0.000 4.936 305 Y HA -0.339 4.215 4.550 0.006 0.000 0.260 305 Y C 0.777 176.737 175.900 0.100 0.000 0.928 305 Y CA 0.678 58.892 58.100 0.190 0.000 1.869 305 Y CB -2.233 36.311 38.460 0.140 0.000 1.344 305 Y HN 0.333 nan 8.280 nan 0.000 0.521 306 D N 1.578 122.100 120.400 0.203 0.000 2.358 306 D HA 0.185 4.828 4.640 0.005 0.000 0.244 306 D C 0.480 176.726 176.300 -0.089 0.000 1.163 306 D CA -0.191 53.831 54.000 0.036 0.000 0.945 306 D CB 0.437 41.193 40.800 -0.072 0.000 1.152 306 D HN 0.240 nan 8.370 nan 0.000 0.451 307 E N 0.218 120.279 120.200 -0.231 0.000 2.324 307 E HA 0.165 4.518 4.350 0.005 0.000 0.271 307 E C 0.342 176.537 176.600 -0.676 0.000 1.028 307 E CA -0.173 56.019 56.400 -0.347 0.000 0.890 307 E CB 0.715 30.280 29.700 -0.224 0.000 1.004 307 E HN 0.391 nan 8.360 nan 0.000 0.431 308 S N 2.210 117.405 115.700 -0.841 0.000 2.607 308 S HA 0.214 4.687 4.470 0.005 0.000 0.272 308 S C 0.394 174.580 174.600 -0.691 0.000 1.166 308 S CA -0.481 57.003 58.200 -1.193 0.000 1.021 308 S CB 0.203 62.622 63.200 -1.302 0.000 1.113 308 S HN 0.445 nan 8.310 nan 0.000 0.531 309 F N 0.449 120.314 119.950 -0.141 0.000 2.645 309 F HA 0.353 4.884 4.527 0.006 0.000 0.300 309 F C 0.807 176.561 175.800 -0.076 0.000 1.115 309 F CA -0.342 57.631 58.000 -0.044 0.000 1.355 309 F CB -0.338 38.672 39.000 0.016 0.000 1.026 309 F HN 0.345 nan 8.300 nan 0.000 0.536 310 T N -0.096 114.441 114.554 -0.029 0.000 2.807 310 T HA 0.503 4.856 4.350 0.005 0.000 0.279 310 T C -0.062 174.533 174.700 -0.174 0.000 0.993 310 T CA -0.449 61.592 62.100 -0.099 0.000 0.970 310 T CB 1.701 70.525 68.868 -0.072 0.000 0.950 310 T HN -0.158 nan 8.240 nan 0.000 0.441 311 T N 2.954 117.361 114.554 -0.245 0.000 2.841 311 T HA 0.435 4.788 4.350 0.005 0.000 0.285 311 T C -0.493 174.099 174.700 -0.180 0.000 0.991 311 T CA -0.536 61.494 62.100 -0.116 0.000 0.966 311 T CB 0.504 69.350 68.868 -0.036 0.000 0.962 311 T HN 0.406 nan 8.240 nan 0.000 0.438 312 F N 3.918 123.890 119.950 0.038 0.000 2.567 312 F HA 0.225 4.756 4.527 0.006 0.000 0.352 312 F C 1.700 177.647 175.800 0.245 0.000 1.229 312 F CA -0.760 57.337 58.000 0.161 0.000 1.228 312 F CB -0.195 38.958 39.000 0.256 0.000 1.568 312 F HN 0.523 nan 8.300 nan 0.000 0.634 313 I N 0.327 121.026 120.570 0.215 0.000 2.145 313 I HA -0.231 3.942 4.170 0.005 0.000 0.244 313 I C 1.046 177.277 176.117 0.191 0.000 1.075 313 I CA 1.699 63.099 61.300 0.167 0.000 1.332 313 I CB -0.494 37.553 38.000 0.077 0.000 1.033 313 I HN 0.468 nan 8.210 nan 0.000 0.410 314 E N -0.046 120.309 120.200 0.259 0.000 2.304 314 E HA 0.428 4.781 4.350 0.005 0.000 0.277 314 E C -1.628 175.238 176.600 0.442 0.000 0.898 314 E CA -0.275 56.282 56.400 0.262 0.000 0.764 314 E CB 2.571 32.375 29.700 0.173 0.000 1.216 314 E HN -0.180 nan 8.360 nan 0.000 0.419 315 V N 5.439 125.564 119.914 0.351 0.000 2.417 315 V HA 0.554 4.677 4.120 0.005 0.000 0.291 315 V C -0.859 175.442 176.094 0.345 0.000 1.024 315 V CA -0.445 62.071 62.300 0.358 0.000 0.861 315 V CB 0.454 32.404 31.823 0.212 0.000 0.985 315 V HN 0.637 nan 8.190 nan 0.000 0.436 316 Y N 1.956 122.406 120.300 0.250 0.000 2.725 316 Y HA 0.845 5.398 4.550 0.005 0.000 0.333 316 Y C -0.708 175.322 175.900 0.217 0.000 1.242 316 Y CA -1.098 57.080 58.100 0.130 0.000 1.059 316 Y CB 1.805 40.280 38.460 0.025 0.000 1.306 316 Y HN 0.451 nan 8.280 nan 0.000 0.454 317 S N 0.071 115.894 115.700 0.205 0.000 2.548 317 S HA 0.385 4.858 4.470 0.005 0.000 0.276 317 S C -1.363 173.370 174.600 0.221 0.000 1.129 317 S CA -0.356 57.950 58.200 0.177 0.000 0.931 317 S CB 1.002 64.344 63.200 0.237 0.000 1.068 317 S HN 0.824 nan 8.310 nan 0.000 0.480 318 D N 1.629 122.171 120.400 0.237 0.000 2.402 318 D HA 0.157 4.800 4.640 0.005 0.000 0.216 318 D C -0.029 176.344 176.300 0.121 0.000 1.128 318 D CA -0.293 53.808 54.000 0.169 0.000 0.833 318 D CB 0.025 40.938 40.800 0.188 0.000 0.971 318 D HN 0.407 nan 8.370 nan 0.000 0.503 319 D N 1.491 121.970 120.400 0.131 0.000 2.401 319 D HA 0.026 4.670 4.640 0.005 0.000 0.254 319 D C -1.358 174.995 176.300 0.089 0.000 1.192 319 D CA -1.687 52.388 54.000 0.124 0.000 0.885 319 D CB 1.766 42.674 40.800 0.180 0.000 1.147 319 D HN -0.095 nan 8.370 nan 0.000 0.478 320 P HA -0.110 nan 4.420 nan 0.000 0.218 320 P C 1.470 178.807 177.300 0.061 0.000 1.146 320 P CA 0.866 64.000 63.100 0.057 0.000 0.813 320 P CB 0.183 31.920 31.700 0.063 0.000 0.778 321 L N -1.974 119.303 121.223 0.089 0.000 2.291 321 L HA -0.071 4.272 4.340 0.005 0.000 0.214 321 L C 2.038 178.932 176.870 0.040 0.000 1.120 321 L CA 0.811 55.714 54.840 0.105 0.000 0.799 321 L CB -0.423 41.707 42.059 0.118 0.000 0.925 321 L HN 0.021 nan 8.230 nan 0.000 0.446 322 L N -1.119 120.107 121.223 0.005 0.000 2.642 322 L HA 0.058 4.401 4.340 0.005 0.000 0.233 322 L C 2.546 179.373 176.870 -0.072 0.000 1.077 322 L CA 1.218 56.028 54.840 -0.049 0.000 0.879 322 L CB -0.635 41.411 42.059 -0.022 0.000 1.151 322 L HN 0.352 nan 8.230 nan 0.000 0.495 323 T N -2.749 111.775 114.554 -0.050 0.000 2.995 323 T HA -0.030 4.323 4.350 0.005 0.000 0.269 323 T C 1.076 175.710 174.700 -0.109 0.000 1.091 323 T CA 0.047 62.100 62.100 -0.078 0.000 1.128 323 T CB -0.459 68.385 68.868 -0.041 0.000 0.891 323 T HN -0.031 nan 8.240 nan 0.000 0.492 324 V N 2.789 122.630 119.914 -0.123 0.000 2.694 324 V HA 0.096 4.219 4.120 0.005 0.000 0.306 324 V C 1.030 176.991 176.094 -0.221 0.000 1.054 324 V CA -0.078 62.092 62.300 -0.217 0.000 1.161 324 V CB 0.508 32.109 31.823 -0.371 0.000 0.916 324 V HN 0.332 nan 8.190 nan 0.000 0.490 325 K N 4.885 125.153 120.400 -0.220 0.000 2.418 325 K HA 0.323 4.646 4.320 0.005 0.000 0.195 325 K C 0.613 177.113 176.600 -0.166 0.000 1.035 325 K CA 0.942 57.125 56.287 -0.173 0.000 1.003 325 K CB 0.037 32.443 32.500 -0.156 0.000 0.793 325 K HN 1.036 nan 8.250 nan 0.000 0.494 326 G N -0.009 108.627 108.800 -0.274 0.000 2.336 326 G HA2 0.220 4.183 3.960 0.005 0.000 0.300 326 G HA3 0.220 4.183 3.960 0.005 0.000 0.300 326 G C -2.066 172.587 174.900 -0.411 0.000 1.375 326 G CA -1.049 43.923 45.100 -0.213 0.000 0.885 326 G HN -0.024 nan 8.290 nan 0.000 0.599 327 Y N 0.555 120.819 120.300 -0.061 0.000 2.328 327 Y HA 0.654 5.206 4.550 0.004 0.000 0.337 327 Y C 0.841 176.684 175.900 -0.095 0.000 0.966 327 Y CA -0.024 58.034 58.100 -0.070 0.000 1.136 327 Y CB 2.068 40.501 38.460 -0.045 0.000 1.170 327 Y HN 0.865 nan 8.280 nan 0.000 0.470 328 A N 3.887 126.686 122.820 -0.035 0.000 2.409 328 A HA 0.363 4.686 4.320 0.005 0.000 0.262 328 A C -0.230 177.282 177.584 -0.120 0.000 1.113 328 A CA -0.737 51.239 52.037 -0.102 0.000 0.790 328 A CB 0.297 19.189 19.000 -0.181 0.000 1.046 328 A HN 0.651 nan 8.150 nan 0.000 0.496 329 Q N 1.653 121.361 119.800 -0.154 0.000 2.279 329 Q HA 0.430 4.773 4.340 0.005 0.000 0.256 329 Q C -0.628 175.175 176.000 -0.329 0.000 0.937 329 Q CA -0.015 55.666 55.803 -0.202 0.000 0.933 329 Q CB 1.479 30.128 28.738 -0.148 0.000 1.189 329 Q HN 0.570 nan 8.270 nan 0.000 0.417 330 I N 3.359 123.641 120.570 -0.480 0.000 2.466 330 I HA 0.374 4.548 4.170 0.005 0.000 0.289 330 I C -0.430 175.372 176.117 -0.525 0.000 1.026 330 I CA -0.776 60.149 61.300 -0.624 0.000 1.078 330 I CB 1.535 38.874 38.000 -1.102 0.000 1.249 330 I HN 0.475 nan 8.210 nan 0.000 0.429 331 L N 7.002 128.029 121.223 -0.327 0.000 2.298 331 L HA 0.620 4.963 4.340 0.005 0.000 0.284 331 L C -0.668 176.125 176.870 -0.128 0.000 1.013 331 L CA -0.254 54.475 54.840 -0.186 0.000 0.824 331 L CB 1.411 43.391 42.059 -0.132 0.000 1.221 331 L HN 0.706 nan 8.230 nan 0.000 0.418 332 M N 4.495 124.080 119.600 -0.025 0.000 2.364 332 M HA 0.484 4.967 4.480 0.005 0.000 0.334 332 M C -1.259 175.069 176.300 0.046 0.000 1.107 332 M CA -0.314 55.012 55.300 0.043 0.000 0.988 332 M CB 1.511 34.226 32.600 0.191 0.000 1.673 332 M HN 0.587 nan 8.290 nan 0.000 0.441 333 E N 4.224 124.443 120.200 0.031 0.000 2.187 333 E HA 0.575 4.928 4.350 0.005 0.000 0.268 333 E C -1.335 175.286 176.600 0.035 0.000 0.896 333 E CA -0.800 55.617 56.400 0.028 0.000 0.766 333 E CB 2.319 32.026 29.700 0.012 0.000 1.142 333 E HN 0.618 nan 8.360 nan 0.000 0.408 334 R N 1.025 121.543 120.500 0.030 0.000 2.808 334 R HA 0.426 4.769 4.340 0.005 0.000 0.272 334 R C -0.341 175.966 176.300 0.012 0.000 0.995 334 R CA -0.737 55.378 56.100 0.026 0.000 0.917 334 R CB 2.081 32.398 30.300 0.030 0.000 1.217 334 R HN 0.426 nan 8.270 nan 0.000 0.471 335 T N 0.000 114.556 114.554 0.003 0.000 3.816 335 T HA 0.000 4.353 4.350 0.005 0.000 0.228 335 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 335 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 335 T HN 0.000 nan 8.240 nan 0.000 0.658