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 2wcv_1_G DATA FIRST_RESID 1 DATA SEQUENCE MLKTISPLIS PELLKVLAEM GHGDEIIFSD AHFPAHSMGP QVIRADGLLV DATA SEQUENCE SDLLQAIIPL FELDSYAPPL VMMAAVEGDT LDPEVERRYR NALSLQAPCP DATA SEQUENCE DIIRINRFAF YERAQKAFAI VITGERAKYG NILLKKGVTP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 L N 0.025 121.254 121.223 0.012 0.000 2.397 2 L HA 0.671 5.011 4.340 0.001 0.000 0.251 2 L C -0.929 175.946 176.870 0.009 0.000 1.064 2 L CA -1.113 53.734 54.840 0.011 0.000 0.859 2 L CB 2.535 44.602 42.059 0.013 0.000 1.468 2 L HN 0.661 nan 8.230 nan 0.000 0.411 3 K N -0.269 120.136 120.400 0.008 0.000 2.118 3 K HA 0.449 4.769 4.320 0.001 0.000 0.264 3 K C 0.544 177.148 176.600 0.007 0.000 1.000 3 K CA 0.594 56.885 56.287 0.006 0.000 0.929 3 K CB 1.375 33.878 32.500 0.005 0.000 1.021 3 K HN 0.897 nan 8.250 nan 0.000 0.463 4 T N -1.401 113.156 114.554 0.005 0.000 12.380 4 T HA -0.273 4.078 4.350 0.001 0.000 0.415 4 T C 0.498 175.202 174.700 0.007 0.000 1.471 4 T CA 0.935 63.038 62.100 0.006 0.000 2.420 4 T CB -1.721 67.150 68.868 0.006 0.000 2.818 4 T HN 0.524 nan 8.240 nan 0.000 0.798 5 I N 3.045 123.621 120.570 0.010 0.000 2.441 5 I HA 0.416 4.587 4.170 0.001 0.000 0.287 5 I C 1.065 177.188 176.117 0.011 0.000 1.049 5 I CA -0.108 61.200 61.300 0.013 0.000 1.381 5 I CB 1.302 39.313 38.000 0.019 0.000 1.409 5 I HN 0.521 nan 8.210 nan 0.000 0.523 6 S N 8.700 124.405 115.700 0.008 0.000 2.575 6 S HA 0.082 4.553 4.470 0.001 0.000 0.295 6 S C -1.016 173.588 174.600 0.008 0.000 1.267 6 S CA -1.036 57.165 58.200 0.003 0.000 1.074 6 S CB 0.512 63.708 63.200 -0.006 0.000 0.829 6 S HN 0.491 nan 8.310 nan 0.000 0.497 7 P HA -0.018 nan 4.420 nan 0.000 0.239 7 P C 1.094 178.401 177.300 0.011 0.000 1.184 7 P CA 0.558 63.664 63.100 0.010 0.000 0.760 7 P CB 0.042 31.746 31.700 0.007 0.000 0.884 8 L N -0.792 120.435 121.223 0.007 0.000 2.478 8 L HA 0.091 4.431 4.340 0.001 0.000 0.223 8 L C 1.356 178.239 176.870 0.021 0.000 1.140 8 L CA 0.328 55.173 54.840 0.008 0.000 0.842 8 L CB -0.320 41.735 42.059 -0.006 0.000 0.953 8 L HN -0.090 nan 8.230 nan 0.000 0.452 9 I N 0.781 121.367 120.570 0.026 0.000 2.322 9 I HA 0.039 4.210 4.170 0.001 0.000 0.292 9 I C 0.891 177.032 176.117 0.041 0.000 1.060 9 I CA -0.287 61.039 61.300 0.043 0.000 1.309 9 I CB 0.987 39.015 38.000 0.046 0.000 1.415 9 I HN 0.105 nan 8.210 nan 0.000 0.492 10 S N 6.423 122.150 115.700 0.044 0.000 2.579 10 S HA 0.188 4.658 4.470 0.001 0.000 0.275 10 S C -1.770 172.854 174.600 0.039 0.000 1.345 10 S CA -0.948 57.274 58.200 0.037 0.000 1.031 10 S CB 0.914 64.135 63.200 0.035 0.000 0.892 10 S HN 0.384 nan 8.310 nan 0.000 0.529 11 P HA -0.131 nan 4.420 nan 0.000 0.216 11 P C 1.455 178.779 177.300 0.039 0.000 1.153 11 P CA 1.399 64.519 63.100 0.033 0.000 0.858 11 P CB 0.065 31.782 31.700 0.027 0.000 0.789 12 E N -0.635 119.587 120.200 0.037 0.000 2.106 12 E HA -0.159 4.191 4.350 0.001 0.000 0.192 12 E C 1.741 178.373 176.600 0.054 0.000 0.984 12 E CA 0.764 57.188 56.400 0.041 0.000 0.806 12 E CB -1.111 28.607 29.700 0.030 0.000 0.750 12 E HN 0.007 nan 8.360 nan 0.000 0.458 13 L N 0.009 121.264 121.223 0.053 0.000 2.093 13 L HA -0.005 4.335 4.340 0.001 0.000 0.208 13 L C 2.066 178.987 176.870 0.086 0.000 1.085 13 L CA 1.366 56.246 54.840 0.067 0.000 0.755 13 L CB -0.763 41.338 42.059 0.070 0.000 0.904 13 L HN 0.333 nan 8.230 nan 0.000 0.435 14 L N 0.076 121.343 121.223 0.073 0.000 2.017 14 L HA -0.219 4.122 4.340 0.001 0.000 0.208 14 L C 2.610 179.525 176.870 0.075 0.000 1.073 14 L CA 2.199 57.082 54.840 0.073 0.000 0.745 14 L CB -0.914 41.178 42.059 0.054 0.000 0.894 14 L HN 0.432 nan 8.230 nan 0.000 0.432 15 K N -0.997 119.446 120.400 0.072 0.000 2.032 15 K HA -0.169 4.151 4.320 0.001 0.000 0.209 15 K C 1.910 178.577 176.600 0.112 0.000 1.048 15 K CA 2.111 58.444 56.287 0.077 0.000 0.927 15 K CB -0.255 32.287 32.500 0.071 0.000 0.712 15 K HN 0.272 nan 8.250 nan 0.000 0.441 16 V N 1.939 121.941 119.914 0.146 0.000 2.287 16 V HA -0.274 3.847 4.120 0.001 0.000 0.248 16 V C 2.389 178.578 176.094 0.159 0.000 1.053 16 V CA 1.786 64.237 62.300 0.251 0.000 1.027 16 V CB -0.381 31.587 31.823 0.242 0.000 0.646 16 V HN 0.338 nan 8.190 nan 0.000 0.447 17 L N -0.011 121.291 121.223 0.131 0.000 2.046 17 L HA -0.160 4.181 4.340 0.001 0.000 0.208 17 L C 2.678 179.582 176.870 0.057 0.000 1.077 17 L CA 1.640 56.565 54.840 0.142 0.000 0.747 17 L CB -0.792 41.383 42.059 0.193 0.000 0.896 17 L HN 0.364 nan 8.230 nan 0.000 0.432 18 A N -0.321 122.523 122.820 0.042 0.000 1.969 18 A HA -0.168 4.153 4.320 0.001 0.000 0.218 18 A C 2.145 179.704 177.584 -0.041 0.000 1.169 18 A CA 1.296 53.334 52.037 0.002 0.000 0.635 18 A CB -0.313 18.698 19.000 0.019 0.000 0.810 18 A HN 0.452 nan 8.150 nan 0.000 0.445 19 E N -0.555 119.622 120.200 -0.038 0.000 2.208 19 E HA 0.005 4.356 4.350 0.001 0.000 0.193 19 E C 0.263 176.685 176.600 -0.296 0.000 0.988 19 E CA -0.014 56.345 56.400 -0.069 0.000 0.828 19 E CB -0.167 29.598 29.700 0.109 0.000 0.763 19 E HN 0.612 nan 8.360 nan 0.000 0.478 20 M N 1.098 120.409 119.600 -0.482 0.000 2.251 20 M HA 0.041 4.521 4.480 0.001 0.000 0.343 20 M C 0.663 176.764 176.300 -0.333 0.000 1.245 20 M CA 0.208 55.123 55.300 -0.642 0.000 1.061 20 M CB 0.594 32.930 32.600 -0.440 0.000 1.723 20 M HN 0.003 nan 8.290 nan 0.000 0.449 21 G N 0.359 108.991 108.800 -0.280 0.000 2.820 21 G HA2 0.254 4.215 3.960 0.001 0.000 0.291 21 G HA3 0.254 4.215 3.960 0.001 0.000 0.291 21 G C -1.190 173.655 174.900 -0.092 0.000 1.323 21 G CA -0.632 44.377 45.100 -0.151 0.000 1.055 21 G HN 0.841 nan 8.290 nan 0.000 0.520 22 H N -0.422 118.540 119.070 -0.180 0.000 3.091 22 H HA 0.312 4.868 4.556 0.001 0.000 0.289 22 H C 1.446 176.683 175.328 -0.151 0.000 0.995 22 H CA 0.941 56.876 56.048 -0.189 0.000 1.461 22 H CB -0.037 29.590 29.762 -0.226 0.000 1.510 22 H HN 0.919 nan 8.280 nan 0.000 0.546 23 G N 4.322 113.078 108.800 -0.073 0.000 2.238 23 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 23 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 23 G C -0.001 174.875 174.900 -0.040 0.000 0.996 23 G CA 0.005 45.018 45.100 -0.144 0.000 0.632 23 G HN 0.631 nan 8.290 nan 0.000 0.503 24 D N 1.893 122.272 120.400 -0.035 0.000 2.443 24 D HA 0.424 5.065 4.640 0.001 0.000 0.239 24 D C 0.538 176.885 176.300 0.078 0.000 1.136 24 D CA 0.649 54.649 54.000 0.001 0.000 0.879 24 D CB 0.734 41.451 40.800 -0.138 0.000 1.195 24 D HN 0.577 nan 8.370 nan 0.000 0.443 25 E N 0.998 121.265 120.200 0.110 0.000 2.195 25 E HA 0.588 4.939 4.350 0.001 0.000 0.271 25 E C -0.419 176.251 176.600 0.117 0.000 0.923 25 E CA -0.723 55.748 56.400 0.118 0.000 0.790 25 E CB 2.654 32.389 29.700 0.058 0.000 1.155 25 E HN 0.335 nan 8.360 nan 0.000 0.402 26 I N 3.211 123.829 120.570 0.080 0.000 2.545 26 I HA 0.439 4.609 4.170 0.001 0.000 0.292 26 I C -1.458 174.583 176.117 -0.127 0.000 1.040 26 I CA -0.838 60.442 61.300 -0.033 0.000 1.068 26 I CB 1.177 39.133 38.000 -0.074 0.000 1.251 26 I HN 0.517 nan 8.210 nan 0.000 0.424 27 I N 6.802 127.235 120.570 -0.228 0.000 2.404 27 I HA 0.332 4.503 4.170 0.001 0.000 0.293 27 I C -1.235 174.650 176.117 -0.388 0.000 0.992 27 I CA -0.499 60.684 61.300 -0.196 0.000 1.149 27 I CB 1.580 39.482 38.000 -0.165 0.000 1.315 27 I HN 0.374 nan 8.210 nan 0.000 0.446 28 F N 4.407 124.297 119.950 -0.101 0.000 2.332 28 F HA 0.334 4.861 4.527 0.001 0.000 0.368 28 F C 0.790 176.519 175.800 -0.119 0.000 1.110 28 F CA -0.477 57.455 58.000 -0.113 0.000 1.087 28 F CB 1.452 40.364 39.000 -0.147 0.000 1.235 28 F HN 0.424 nan 8.300 nan 0.000 0.470 29 S N 1.025 116.697 115.700 -0.046 0.000 2.713 29 S HA 0.604 5.074 4.470 0.001 0.000 0.283 29 S C -0.563 174.054 174.600 0.028 0.000 1.161 29 S CA -1.001 57.128 58.200 -0.119 0.000 0.999 29 S CB 1.434 64.484 63.200 -0.251 0.000 1.039 29 S HN 0.524 nan 8.310 nan 0.000 0.548 30 D N 0.125 120.559 120.400 0.056 0.000 2.423 30 D HA 0.524 5.165 4.640 0.001 0.000 0.255 30 D C 1.133 177.456 176.300 0.037 0.000 1.174 30 D CA -0.395 53.651 54.000 0.076 0.000 1.008 30 D CB 0.301 41.173 40.800 0.120 0.000 1.101 30 D HN 0.583 nan 8.370 nan 0.000 0.516 31 A N -0.553 122.199 122.820 -0.112 0.000 2.178 31 A HA -0.155 4.166 4.320 0.001 0.000 0.218 31 A C 1.188 178.601 177.584 -0.285 0.000 1.157 31 A CA 1.190 53.089 52.037 -0.230 0.000 0.689 31 A CB -1.030 17.762 19.000 -0.347 0.000 0.787 31 A HN 0.697 nan 8.150 nan 0.000 0.465 32 H N -3.366 115.768 119.070 0.107 0.000 2.586 32 H HA 0.299 4.856 4.556 0.001 0.000 0.273 32 H C 0.057 175.470 175.328 0.141 0.000 0.997 32 H CA -0.395 55.707 56.048 0.090 0.000 1.177 32 H CB 0.134 29.920 29.762 0.039 0.000 1.471 32 H HN 0.460 nan 8.280 nan 0.000 0.538 33 F N 4.425 124.438 119.950 0.106 0.000 2.471 33 F HA 0.171 4.699 4.527 0.001 0.000 0.353 33 F C -1.731 174.123 175.800 0.090 0.000 1.113 33 F CA -3.128 54.945 58.000 0.122 0.000 1.262 33 F CB 0.954 40.030 39.000 0.128 0.000 1.146 33 F HN -0.040 nan 8.300 nan 0.000 0.578 34 P HA 0.133 nan 4.420 nan 0.000 0.218 34 P C 0.059 177.119 177.300 -0.400 0.000 1.793 34 P CA 0.294 63.145 63.100 -0.416 0.000 0.941 34 P CB 0.091 31.485 31.700 -0.509 0.000 1.919 35 A N 1.369 124.133 122.820 -0.094 0.000 1.917 35 A HA -0.220 4.101 4.320 0.001 0.000 0.219 35 A C 1.896 179.410 177.584 -0.116 0.000 1.182 35 A CA 1.337 53.397 52.037 0.038 0.000 0.633 35 A CB -1.372 17.645 19.000 0.028 0.000 0.819 35 A HN 0.426 nan 8.150 nan 0.000 0.448 36 H N -0.164 118.898 119.070 -0.014 0.000 2.547 36 H HA 0.016 4.572 4.556 0.001 0.000 0.272 36 H C 1.861 177.158 175.328 -0.051 0.000 0.989 36 H CA 1.270 57.302 56.048 -0.026 0.000 1.214 36 H CB 0.070 29.817 29.762 -0.025 0.000 1.389 36 H HN 0.685 nan 8.280 nan 0.000 0.577 37 S N -0.898 114.805 115.700 0.006 0.000 2.539 37 S HA 0.045 4.516 4.470 0.001 0.000 0.221 37 S C 1.712 176.274 174.600 -0.063 0.000 0.987 37 S CA -0.224 57.952 58.200 -0.039 0.000 0.929 37 S CB 0.212 63.363 63.200 -0.081 0.000 0.832 37 S HN -0.015 nan 8.310 nan 0.000 0.492 38 M N 1.850 121.415 119.600 -0.058 0.000 2.288 38 M HA 0.309 4.789 4.480 0.001 0.000 0.266 38 M C 1.809 178.101 176.300 -0.012 0.000 1.072 38 M CA 1.419 56.701 55.300 -0.030 0.000 1.132 38 M CB -0.612 32.007 32.600 0.031 0.000 1.386 38 M HN 0.638 nan 8.290 nan 0.000 0.432 39 G N -1.367 107.424 108.800 -0.016 0.000 2.799 39 G HA2 -0.122 3.838 3.960 0.001 0.000 0.200 39 G HA3 -0.122 3.838 3.960 0.001 0.000 0.200 39 G C -1.867 173.010 174.900 -0.038 0.000 1.206 39 G CA -0.209 44.878 45.100 -0.022 0.000 0.827 39 G HN 0.418 nan 8.290 nan 0.000 0.511 40 P HA 0.306 nan 4.420 nan 0.000 0.270 40 P C 0.219 177.460 177.300 -0.099 0.000 1.223 40 P CA 0.011 63.058 63.100 -0.088 0.000 0.785 40 P CB 0.179 31.833 31.700 -0.077 0.000 0.923 41 Q N 0.001 119.713 119.800 -0.146 0.000 2.386 41 Q HA 0.248 4.589 4.340 0.001 0.000 0.282 41 Q C -0.867 175.065 176.000 -0.112 0.000 1.050 41 Q CA -0.329 55.400 55.803 -0.122 0.000 0.918 41 Q CB 0.151 28.794 28.738 -0.159 0.000 1.266 41 Q HN 0.168 nan 8.270 nan 0.000 0.423 42 V N 3.737 123.595 119.914 -0.093 0.000 2.680 42 V HA 0.525 4.646 4.120 0.001 0.000 0.309 42 V C -0.249 175.799 176.094 -0.077 0.000 1.052 42 V CA -0.817 61.400 62.300 -0.139 0.000 0.908 42 V CB 1.770 33.398 31.823 -0.324 0.000 1.001 42 V HN 0.741 nan 8.190 nan 0.000 0.431 43 I N 4.562 125.083 120.570 -0.082 0.000 2.447 43 I HA 0.500 4.671 4.170 0.001 0.000 0.287 43 I C -0.141 175.963 176.117 -0.020 0.000 1.023 43 I CA -0.779 60.502 61.300 -0.032 0.000 1.083 43 I CB 1.721 39.702 38.000 -0.032 0.000 1.245 43 I HN 0.459 nan 8.210 nan 0.000 0.434 44 R N 4.604 125.118 120.500 0.024 0.000 2.490 44 R HA 0.559 4.900 4.340 0.001 0.000 0.280 44 R C 0.042 176.362 176.300 0.034 0.000 1.077 44 R CA -0.344 55.780 56.100 0.041 0.000 1.065 44 R CB 1.064 31.406 30.300 0.070 0.000 1.003 44 R HN 0.757 nan 8.270 nan 0.000 0.470 45 A N 2.616 125.458 122.820 0.036 0.000 2.843 45 A HA 0.150 4.471 4.320 0.001 0.000 0.248 45 A C -0.463 177.141 177.584 0.035 0.000 0.904 45 A CA -0.609 51.453 52.037 0.041 0.000 1.091 45 A CB 0.162 19.199 19.000 0.061 0.000 1.208 45 A HN 0.586 nan 8.150 nan 0.000 0.476 46 D N 0.272 120.691 120.400 0.031 0.000 2.506 46 D HA 0.303 4.943 4.640 0.001 0.000 0.234 46 D C 1.448 177.759 176.300 0.018 0.000 1.143 46 D CA 2.225 56.239 54.000 0.022 0.000 0.871 46 D CB 0.865 41.679 40.800 0.023 0.000 1.190 46 D HN 0.814 nan 8.370 nan 0.000 0.459 47 G N 1.284 110.092 108.800 0.012 0.000 2.304 47 G HA2 -0.286 3.675 3.960 0.001 0.000 0.252 47 G HA3 -0.286 3.675 3.960 0.001 0.000 0.252 47 G C 0.408 175.315 174.900 0.012 0.000 1.014 47 G CA 0.113 45.220 45.100 0.012 0.000 0.619 47 G HN 0.464 nan 8.290 nan 0.000 0.525 48 L N 0.706 121.938 121.223 0.015 0.000 2.357 48 L HA 0.647 4.987 4.340 0.001 0.000 0.273 48 L C 0.498 177.375 176.870 0.011 0.000 1.080 48 L CA -1.248 53.599 54.840 0.011 0.000 0.803 48 L CB 1.118 43.184 42.059 0.013 0.000 1.174 48 L HN 0.009 nan 8.230 nan 0.000 0.443 49 L N 1.752 122.976 121.223 0.000 0.000 2.375 49 L HA 0.174 4.515 4.340 0.001 0.000 0.271 49 L C 1.088 177.927 176.870 -0.051 0.000 1.107 49 L CA 0.335 55.177 54.840 0.002 0.000 0.806 49 L CB 1.577 43.643 42.059 0.012 0.000 1.146 49 L HN 0.336 nan 8.230 nan 0.000 0.447 50 V N 1.187 121.063 119.914 -0.065 0.000 2.392 50 V HA -0.264 3.856 4.120 0.001 0.000 0.249 50 V C 2.164 178.001 176.094 -0.427 0.000 1.059 50 V CA 2.024 64.182 62.300 -0.237 0.000 1.051 50 V CB -0.597 31.041 31.823 -0.308 0.000 0.658 50 V HN 1.055 nan 8.190 nan 0.000 0.455 51 S N -0.183 115.311 115.700 -0.344 0.000 2.399 51 S HA -0.236 4.235 4.470 0.001 0.000 0.231 51 S C 1.587 176.063 174.600 -0.206 0.000 1.022 51 S CA 1.539 59.568 58.200 -0.285 0.000 0.983 51 S CB -0.495 62.659 63.200 -0.076 0.000 0.803 51 S HN 0.610 nan 8.310 nan 0.000 0.480 52 D N 1.723 122.034 120.400 -0.148 0.000 2.117 52 D HA 0.011 4.652 4.640 0.001 0.000 0.198 52 D C 1.996 178.204 176.300 -0.154 0.000 0.982 52 D CA 0.694 54.628 54.000 -0.110 0.000 0.828 52 D CB -0.290 40.472 40.800 -0.063 0.000 0.967 52 D HN 0.274 nan 8.370 nan 0.000 0.464 53 L N 0.261 121.354 121.223 -0.216 0.000 2.072 53 L HA -0.085 4.256 4.340 0.001 0.000 0.205 53 L C 2.363 178.960 176.870 -0.455 0.000 1.079 53 L CA 0.820 55.487 54.840 -0.288 0.000 0.752 53 L CB -1.056 40.824 42.059 -0.297 0.000 0.906 53 L HN 0.084 nan 8.230 nan 0.000 0.436 54 L N -0.251 120.632 121.223 -0.565 0.000 2.012 54 L HA -0.233 4.107 4.340 0.001 0.000 0.210 54 L C 2.727 179.422 176.870 -0.291 0.000 1.073 54 L CA 1.605 56.132 54.840 -0.521 0.000 0.748 54 L CB -1.108 40.654 42.059 -0.496 0.000 0.891 54 L HN 0.380 nan 8.230 nan 0.000 0.431 55 Q N -0.717 118.952 119.800 -0.217 0.000 2.124 55 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 55 Q C 2.172 178.111 176.000 -0.103 0.000 0.977 55 Q CA 1.886 57.612 55.803 -0.129 0.000 0.850 55 Q CB -0.084 28.596 28.738 -0.097 0.000 0.901 55 Q HN 0.484 nan 8.270 nan 0.000 0.429 56 A N 0.676 123.427 122.820 -0.115 0.000 1.930 56 A HA -0.127 4.194 4.320 0.001 0.000 0.217 56 A C 1.870 179.421 177.584 -0.055 0.000 1.175 56 A CA 1.497 53.491 52.037 -0.072 0.000 0.627 56 A CB -0.516 18.447 19.000 -0.062 0.000 0.815 56 A HN 0.628 nan 8.150 nan 0.000 0.443 57 I N -3.705 116.807 120.570 -0.096 0.000 3.427 57 I HA 0.139 4.309 4.170 0.001 0.000 0.288 57 I C 1.646 177.767 176.117 0.007 0.000 1.249 57 I CA 0.105 61.382 61.300 -0.039 0.000 1.421 57 I CB -0.370 37.583 38.000 -0.079 0.000 1.086 57 I HN 0.076 nan 8.210 nan 0.000 0.448 58 I N 3.011 123.555 120.570 -0.043 0.000 2.194 58 I HA -0.139 4.032 4.170 0.001 0.000 0.246 58 I C -0.136 176.011 176.117 0.051 0.000 1.093 58 I CA 1.842 63.147 61.300 0.008 0.000 1.355 58 I CB -1.814 36.166 38.000 -0.034 0.000 1.046 58 I HN 0.265 nan 8.210 nan 0.000 0.413 59 P HA -0.099 nan 4.420 nan 0.000 0.226 59 P C 1.807 179.134 177.300 0.045 0.000 1.153 59 P CA 1.267 64.384 63.100 0.029 0.000 0.777 59 P CB 0.037 31.745 31.700 0.013 0.000 0.794 60 L N -2.932 118.335 121.223 0.073 0.000 2.408 60 L HA 0.243 4.584 4.340 0.001 0.000 0.215 60 L C 1.182 178.125 176.870 0.122 0.000 1.081 60 L CA -0.001 54.889 54.840 0.083 0.000 0.840 60 L CB -0.339 41.774 42.059 0.090 0.000 1.002 60 L HN -0.170 nan 8.230 nan 0.000 0.468 61 F N 2.009 121.955 119.950 -0.007 0.000 2.371 61 F HA 0.299 4.827 4.527 0.001 0.000 0.363 61 F C 0.580 176.377 175.800 -0.004 0.000 1.122 61 F CA -0.946 57.054 58.000 -0.001 0.000 1.129 61 F CB 0.685 39.694 39.000 0.015 0.000 1.173 61 F HN -0.146 nan 8.300 nan 0.000 0.489 62 E N 5.910 125.964 120.200 -0.243 0.000 2.223 62 E HA 0.263 4.613 4.350 0.001 0.000 0.282 62 E C -1.017 175.464 176.600 -0.199 0.000 1.046 62 E CA -0.132 56.172 56.400 -0.160 0.000 0.857 62 E CB 0.566 30.157 29.700 -0.182 0.000 1.055 62 E HN 0.668 nan 8.360 nan 0.000 0.409 63 L N 3.527 124.769 121.223 0.032 0.000 2.397 63 L HA 0.181 4.522 4.340 0.001 0.000 0.271 63 L C 0.574 177.483 176.870 0.065 0.000 1.148 63 L CA -0.481 54.432 54.840 0.121 0.000 0.825 63 L CB 0.619 42.775 42.059 0.162 0.000 1.117 63 L HN 0.594 nan 8.230 nan 0.000 0.456 64 D N 0.840 121.307 120.400 0.112 0.000 2.458 64 D HA -0.014 4.627 4.640 0.001 0.000 0.243 64 D C 0.783 177.187 176.300 0.173 0.000 1.146 64 D CA 0.183 54.278 54.000 0.160 0.000 0.877 64 D CB 1.201 42.122 40.800 0.201 0.000 1.176 64 D HN 0.554 nan 8.370 nan 0.000 0.461 65 S N 2.635 118.472 115.700 0.229 0.000 2.523 65 S HA -0.009 4.462 4.470 0.001 0.000 0.217 65 S C 1.323 176.012 174.600 0.148 0.000 0.996 65 S CA -0.223 58.066 58.200 0.149 0.000 0.921 65 S CB -0.174 63.073 63.200 0.079 0.000 0.829 65 S HN 0.479 nan 8.310 nan 0.000 0.495 66 Y N 2.582 122.951 120.300 0.114 0.000 2.517 66 Y HA 0.621 5.172 4.550 0.001 0.000 0.281 66 Y C 1.188 177.124 175.900 0.060 0.000 1.125 66 Y CA -0.157 58.003 58.100 0.100 0.000 1.283 66 Y CB 0.069 38.620 38.460 0.152 0.000 1.042 66 Y HN 0.539 nan 8.280 nan 0.000 0.547 67 A N -0.421 122.521 122.820 0.203 0.000 2.610 67 A HA 0.538 4.859 4.320 0.001 0.000 0.291 67 A C -2.835 174.814 177.584 0.108 0.000 1.086 67 A CA -1.618 50.493 52.037 0.124 0.000 0.677 67 A CB 0.593 19.657 19.000 0.107 0.000 1.278 67 A HN -0.180 nan 8.150 nan 0.000 0.414 68 P HA 0.139 nan 4.420 nan 0.000 0.261 68 P C -2.150 175.210 177.300 0.099 0.000 1.203 68 P CA -0.425 62.725 63.100 0.082 0.000 0.767 68 P CB 0.569 32.311 31.700 0.070 0.000 0.785 69 P HA 0.098 nan 4.420 nan 0.000 0.245 69 P C -0.003 177.379 177.300 0.137 0.000 1.206 69 P CA 0.628 63.812 63.100 0.140 0.000 0.781 69 P CB 0.735 32.528 31.700 0.155 0.000 0.994 70 L N 0.284 121.577 121.223 0.116 0.000 2.372 70 L HA 0.484 4.825 4.340 0.001 0.000 0.274 70 L C -0.694 176.251 176.870 0.126 0.000 0.988 70 L CA -0.910 54.001 54.840 0.118 0.000 0.833 70 L CB 2.673 44.792 42.059 0.101 0.000 1.236 70 L HN -0.368 nan 8.230 nan 0.000 0.410 71 V N 3.981 123.993 119.914 0.163 0.000 2.638 71 V HA 0.567 4.688 4.120 0.001 0.000 0.306 71 V C -0.073 176.210 176.094 0.315 0.000 1.052 71 V CA -0.358 62.068 62.300 0.209 0.000 0.885 71 V CB 2.174 34.120 31.823 0.206 0.000 0.999 71 V HN 0.744 nan 8.190 nan 0.000 0.424 72 M N 3.582 123.309 119.600 0.212 0.000 2.755 72 M HA 0.614 5.094 4.480 0.001 0.000 0.298 72 M C -0.619 175.615 176.300 -0.111 0.000 1.251 72 M CA -0.696 54.637 55.300 0.055 0.000 0.817 72 M CB 2.492 35.098 32.600 0.009 0.000 1.760 72 M HN 0.608 nan 8.290 nan 0.000 0.473 73 M N 1.614 120.964 119.600 -0.416 0.000 2.144 73 M HA 0.528 5.009 4.480 0.001 0.000 0.356 73 M C -0.531 175.701 176.300 -0.114 0.000 1.217 73 M CA -0.417 54.666 55.300 -0.360 0.000 1.087 73 M CB 1.042 33.275 32.600 -0.612 0.000 1.609 73 M HN 0.793 nan 8.290 nan 0.000 0.467 74 A N 4.198 126.957 122.820 -0.102 0.000 2.407 74 A HA 0.626 4.946 4.320 0.001 0.000 0.248 74 A C 0.143 177.567 177.584 -0.267 0.000 1.082 74 A CA -0.256 51.687 52.037 -0.158 0.000 0.785 74 A CB 0.125 19.064 19.000 -0.101 0.000 1.020 74 A HN 1.008 nan 8.150 nan 0.000 0.489 75 A N 1.389 123.880 122.820 -0.547 0.000 2.462 75 A HA 0.469 4.790 4.320 0.001 0.000 0.243 75 A C 0.688 178.090 177.584 -0.304 0.000 1.076 75 A CA 0.262 51.760 52.037 -0.898 0.000 0.773 75 A CB -0.396 18.126 19.000 -0.797 0.000 1.010 75 A HN 2.116 nan 8.150 nan 0.000 0.493 76 V N 0.693 120.557 119.914 -0.084 0.000 3.083 76 V HA 0.325 4.446 4.120 0.001 0.000 0.306 76 V C 0.289 176.362 176.094 -0.034 0.000 1.077 76 V CA -0.867 61.428 62.300 -0.009 0.000 1.073 76 V CB 0.391 32.249 31.823 0.058 0.000 1.081 76 V HN 0.892 nan 8.190 nan 0.000 0.474 77 E N 1.791 121.980 120.200 -0.017 0.000 2.558 77 E HA 0.343 4.694 4.350 0.001 0.000 0.255 77 E C 1.137 177.732 176.600 -0.008 0.000 0.968 77 E CA 0.959 57.349 56.400 -0.017 0.000 0.939 77 E CB 0.279 29.980 29.700 0.001 0.000 0.921 77 E HN 1.310 nan 8.360 nan 0.000 0.477 78 G N 3.793 112.581 108.800 -0.020 0.000 2.397 78 G HA2 -0.202 3.759 3.960 0.001 0.000 0.211 78 G HA3 -0.202 3.759 3.960 0.001 0.000 0.211 78 G C 0.039 174.928 174.900 -0.019 0.000 1.077 78 G CA -0.157 44.936 45.100 -0.011 0.000 0.649 78 G HN 0.564 nan 8.290 nan 0.000 0.511 79 D N 1.100 121.486 120.400 -0.023 0.000 2.354 79 D HA 0.590 5.231 4.640 0.001 0.000 0.247 79 D C -0.122 176.109 176.300 -0.114 0.000 1.138 79 D CA 0.681 54.662 54.000 -0.032 0.000 0.958 79 D CB 1.229 42.057 40.800 0.047 0.000 1.144 79 D HN 0.133 nan 8.370 nan 0.000 0.458 80 T N 1.091 115.579 114.554 -0.110 0.000 2.890 80 T HA 0.297 4.648 4.350 0.001 0.000 0.295 80 T C 0.326 174.935 174.700 -0.152 0.000 0.993 80 T CA -0.641 61.380 62.100 -0.133 0.000 0.979 80 T CB 0.615 69.436 68.868 -0.078 0.000 0.967 80 T HN 0.111 nan 8.240 nan 0.000 0.441 81 L N 2.782 123.868 121.223 -0.229 0.000 2.543 81 L HA 0.086 4.427 4.340 0.001 0.000 0.285 81 L C 0.782 177.583 176.870 -0.114 0.000 1.236 81 L CA -0.075 54.642 54.840 -0.204 0.000 0.871 81 L CB 0.195 42.118 42.059 -0.227 0.000 1.121 81 L HN 0.596 nan 8.230 nan 0.000 0.501 82 D N 5.291 125.641 120.400 -0.083 0.000 2.365 82 D HA 0.129 4.770 4.640 0.001 0.000 0.237 82 D C -1.229 175.015 176.300 -0.093 0.000 1.190 82 D CA -2.137 51.822 54.000 -0.067 0.000 0.867 82 D CB 1.209 41.984 40.800 -0.041 0.000 1.050 82 D HN 0.222 nan 8.370 nan 0.000 0.491 83 P HA -0.214 nan 4.420 nan 0.000 0.219 83 P C 0.887 178.143 177.300 -0.073 0.000 1.146 83 P CA 1.097 64.151 63.100 -0.076 0.000 0.808 83 P CB 0.338 32.005 31.700 -0.055 0.000 0.779 84 E N 0.315 120.479 120.200 -0.060 0.000 2.106 84 E HA -0.109 4.241 4.350 0.001 0.000 0.192 84 E C 1.903 178.462 176.600 -0.067 0.000 0.984 84 E CA 1.026 57.400 56.400 -0.043 0.000 0.806 84 E CB -1.640 28.047 29.700 -0.022 0.000 0.750 84 E HN 0.016 nan 8.360 nan 0.000 0.458 85 V N 1.289 121.119 119.914 -0.139 0.000 2.233 85 V HA -0.270 3.851 4.120 0.001 0.000 0.247 85 V C 2.548 178.407 176.094 -0.392 0.000 1.050 85 V CA 2.258 64.368 62.300 -0.317 0.000 1.010 85 V CB -0.639 30.912 31.823 -0.454 0.000 0.637 85 V HN 0.303 nan 8.190 nan 0.000 0.444 86 E N -0.057 119.965 120.200 -0.295 0.000 2.114 86 E HA -0.275 4.076 4.350 0.001 0.000 0.199 86 E C 2.339 178.910 176.600 -0.049 0.000 1.008 86 E CA 1.827 58.121 56.400 -0.177 0.000 0.810 86 E CB -0.299 29.329 29.700 -0.119 0.000 0.739 86 E HN 0.559 nan 8.360 nan 0.000 0.456 87 R N 0.802 121.280 120.500 -0.037 0.000 2.075 87 R HA -0.144 4.197 4.340 0.001 0.000 0.230 87 R C 2.438 178.768 176.300 0.050 0.000 1.140 87 R CA 2.045 58.148 56.100 0.006 0.000 0.928 87 R CB -0.271 30.027 30.300 -0.004 0.000 0.834 87 R HN 0.110 nan 8.270 nan 0.000 0.429 88 R N -1.180 119.368 120.500 0.080 0.000 2.237 88 R HA -0.109 4.232 4.340 0.001 0.000 0.219 88 R C 1.778 178.194 176.300 0.195 0.000 1.080 88 R CA 1.044 57.214 56.100 0.118 0.000 0.995 88 R CB -0.499 29.869 30.300 0.113 0.000 0.875 88 R HN 0.291 nan 8.270 nan 0.000 0.462 89 Y N 1.837 122.117 120.300 -0.033 0.000 2.184 89 Y HA 0.036 4.587 4.550 0.001 0.000 0.290 89 Y C 2.501 178.376 175.900 -0.041 0.000 1.129 89 Y CA 0.727 58.800 58.100 -0.045 0.000 1.144 89 Y CB -0.245 38.193 38.460 -0.036 0.000 0.995 89 Y HN -0.048 nan 8.280 nan 0.000 0.513 90 R N -0.200 120.388 120.500 0.146 0.000 2.092 90 R HA -0.141 4.199 4.340 0.001 0.000 0.231 90 R C 1.806 178.127 176.300 0.036 0.000 1.119 90 R CA 1.251 57.392 56.100 0.069 0.000 0.970 90 R CB -0.315 30.014 30.300 0.049 0.000 0.864 90 R HN 0.319 nan 8.270 nan 0.000 0.440 91 N N 1.044 119.765 118.700 0.035 0.000 2.084 91 N HA -0.122 4.619 4.740 0.001 0.000 0.190 91 N C 1.680 177.187 175.510 -0.004 0.000 1.030 91 N CA 1.589 54.648 53.050 0.015 0.000 0.849 91 N CB -0.396 38.100 38.487 0.016 0.000 1.012 91 N HN 0.193 nan 8.380 nan 0.000 0.423 92 A N 0.877 123.687 122.820 -0.018 0.000 1.902 92 A HA -0.056 4.264 4.320 0.001 0.000 0.217 92 A C 2.271 179.817 177.584 -0.063 0.000 1.181 92 A CA 0.995 52.996 52.037 -0.060 0.000 0.623 92 A CB -0.749 18.181 19.000 -0.116 0.000 0.818 92 A HN 0.252 nan 8.150 nan 0.000 0.443 93 L N -0.285 120.908 121.223 -0.050 0.000 2.201 93 L HA -0.068 4.272 4.340 0.001 0.000 0.212 93 L C 1.666 178.530 176.870 -0.010 0.000 1.105 93 L CA 1.116 55.934 54.840 -0.037 0.000 0.775 93 L CB -0.118 41.931 42.059 -0.017 0.000 0.913 93 L HN 0.261 nan 8.230 nan 0.000 0.440 94 S N -0.390 115.308 115.700 -0.004 0.000 2.614 94 S HA 0.207 4.678 4.470 0.001 0.000 0.230 94 S C 1.598 176.197 174.600 -0.002 0.000 0.952 94 S CA -0.155 58.046 58.200 0.002 0.000 0.949 94 S CB 0.124 63.328 63.200 0.007 0.000 0.786 94 S HN 0.282 nan 8.310 nan 0.000 0.478 95 L N 0.649 121.867 121.223 -0.009 0.000 2.362 95 L HA -0.027 4.314 4.340 0.001 0.000 0.219 95 L C 2.493 179.361 176.870 -0.004 0.000 1.134 95 L CA 1.150 55.984 54.840 -0.009 0.000 0.807 95 L CB -0.179 41.870 42.059 -0.017 0.000 0.927 95 L HN 0.378 nan 8.230 nan 0.000 0.447 96 Q N -1.289 118.510 119.800 -0.000 0.000 2.391 96 Q HA 0.326 4.667 4.340 0.001 0.000 0.243 96 Q C 0.057 176.060 176.000 0.005 0.000 0.874 96 Q CA 0.449 56.254 55.803 0.003 0.000 0.950 96 Q CB 1.110 29.853 28.738 0.007 0.000 1.103 96 Q HN 0.388 nan 8.270 nan 0.000 0.544 97 A N 0.711 123.535 122.820 0.007 0.000 2.544 97 A HA 0.494 4.814 4.320 0.001 0.000 0.291 97 A C -2.842 174.749 177.584 0.011 0.000 1.055 97 A CA -1.118 50.924 52.037 0.009 0.000 0.651 97 A CB 0.516 19.522 19.000 0.010 0.000 1.296 97 A HN 0.011 nan 8.150 nan 0.000 0.431 98 P HA 0.365 nan 4.420 nan 0.000 0.268 98 P C 0.184 177.496 177.300 0.019 0.000 1.204 98 P CA 0.183 63.291 63.100 0.013 0.000 0.768 98 P CB 0.123 31.829 31.700 0.011 0.000 0.842 99 C N 3.564 122.877 119.300 0.022 0.000 2.370 99 C HA 0.674 5.135 4.460 0.001 0.000 0.354 99 C C -2.022 172.988 174.990 0.033 0.000 1.218 99 C CA -1.941 57.096 59.018 0.031 0.000 2.154 99 C CB -0.065 27.695 27.740 0.032 0.000 2.391 99 C HN 0.421 nan 8.230 nan 0.000 0.540 100 P HA 0.253 nan 4.420 nan 0.000 0.272 100 P C -0.677 176.647 177.300 0.041 0.000 1.254 100 P CA 0.068 63.192 63.100 0.041 0.000 0.795 100 P CB 0.332 32.063 31.700 0.052 0.000 1.022 101 D N -0.498 119.924 120.400 0.036 0.000 2.372 101 D HA 0.221 4.862 4.640 0.001 0.000 0.243 101 D C -0.011 176.316 176.300 0.045 0.000 1.121 101 D CA 0.130 54.151 54.000 0.034 0.000 0.898 101 D CB 0.173 40.988 40.800 0.026 0.000 1.202 101 D HN 0.172 nan 8.370 nan 0.000 0.428 102 I N 2.263 122.859 120.570 0.044 0.000 2.385 102 I HA 0.273 4.444 4.170 0.001 0.000 0.294 102 I C 0.208 176.353 176.117 0.047 0.000 0.988 102 I CA -0.770 60.564 61.300 0.057 0.000 1.265 102 I CB 0.721 38.757 38.000 0.060 0.000 1.388 102 I HN 0.242 nan 8.210 nan 0.000 0.480 103 I N 2.899 123.506 120.570 0.062 0.000 2.607 103 I HA 0.673 4.844 4.170 0.001 0.000 0.305 103 I C -0.498 175.655 176.117 0.060 0.000 0.995 103 I CA -0.954 60.378 61.300 0.054 0.000 1.148 103 I CB 1.619 39.656 38.000 0.061 0.000 1.323 103 I HN 0.474 nan 8.210 nan 0.000 0.461 104 R N 4.786 125.309 120.500 0.038 0.000 2.514 104 R HA 0.743 5.084 4.340 0.001 0.000 0.301 104 R C -0.740 175.587 176.300 0.046 0.000 0.962 104 R CA -0.500 55.616 56.100 0.026 0.000 0.882 104 R CB 1.783 32.069 30.300 -0.023 0.000 1.143 104 R HN 0.829 nan 8.270 nan 0.000 0.452 105 I N -0.544 120.071 120.570 0.074 0.000 2.828 105 I HA 0.530 4.701 4.170 0.001 0.000 0.302 105 I C -0.316 175.837 176.117 0.060 0.000 1.101 105 I CA -1.274 60.080 61.300 0.089 0.000 1.031 105 I CB 2.152 40.241 38.000 0.149 0.000 1.231 105 I HN 0.547 nan 8.210 nan 0.000 0.427 106 N N 4.543 123.271 118.700 0.047 0.000 2.374 106 N HA -0.067 4.674 4.740 0.001 0.000 0.241 106 N C 0.993 176.476 175.510 -0.043 0.000 1.262 106 N CA 0.385 53.435 53.050 0.000 0.000 0.880 106 N CB 1.193 39.706 38.487 0.043 0.000 1.105 106 N HN 0.979 nan 8.380 nan 0.000 0.438 107 R N 1.473 121.843 120.500 -0.217 0.000 2.103 107 R HA -0.174 4.167 4.340 0.001 0.000 0.242 107 R C 1.473 177.482 176.300 -0.484 0.000 1.142 107 R CA 1.718 57.546 56.100 -0.453 0.000 0.960 107 R CB -0.697 29.230 30.300 -0.623 0.000 0.858 107 R HN 0.487 nan 8.270 nan 0.000 0.439 108 F N 1.517 121.460 119.950 -0.011 0.000 2.186 108 F HA 0.106 4.635 4.527 0.002 0.000 0.299 108 F C 2.844 178.728 175.800 0.140 0.000 1.090 108 F CA 0.837 58.917 58.000 0.134 0.000 1.307 108 F CB -0.810 38.279 39.000 0.149 0.000 1.019 108 F HN 0.201 nan 8.300 nan 0.000 0.489 109 A N -0.678 122.299 122.820 0.262 0.000 1.969 109 A HA -0.184 4.136 4.320 0.001 0.000 0.218 109 A C 2.123 179.816 177.584 0.182 0.000 1.169 109 A CA 1.130 53.285 52.037 0.198 0.000 0.635 109 A CB -1.292 17.800 19.000 0.154 0.000 0.810 109 A HN 0.350 nan 8.150 nan 0.000 0.445 110 F N -0.774 119.184 119.950 0.014 0.000 2.113 110 F HA -0.131 4.396 4.527 0.001 0.000 0.297 110 F C 2.175 178.066 175.800 0.151 0.000 1.103 110 F CA 1.641 59.650 58.000 0.015 0.000 1.248 110 F CB -0.402 38.537 39.000 -0.102 0.000 0.999 110 F HN 0.362 nan 8.300 nan 0.000 0.475 111 Y N 0.482 121.004 120.300 0.370 0.000 2.128 111 Y HA -0.275 4.275 4.550 0.001 0.000 0.284 111 Y C 2.505 178.487 175.900 0.136 0.000 1.154 111 Y CA 1.346 59.608 58.100 0.270 0.000 1.149 111 Y CB -0.562 38.046 38.460 0.247 0.000 0.976 111 Y HN 0.105 nan 8.280 nan 0.000 0.505 112 E N 0.086 120.463 120.200 0.295 0.000 2.097 112 E HA -0.277 4.074 4.350 0.001 0.000 0.196 112 E C 2.196 178.845 176.600 0.082 0.000 1.000 112 E CA 1.180 57.678 56.400 0.164 0.000 0.804 112 E CB -0.227 29.559 29.700 0.144 0.000 0.740 112 E HN 0.384 nan 8.360 nan 0.000 0.454 113 R N 0.402 120.917 120.500 0.025 0.000 2.090 113 R HA -0.045 4.296 4.340 0.001 0.000 0.228 113 R C 2.248 178.504 176.300 -0.074 0.000 1.110 113 R CA 1.004 57.070 56.100 -0.057 0.000 0.973 113 R CB -0.096 30.111 30.300 -0.155 0.000 0.869 113 R HN 0.127 nan 8.270 nan 0.000 0.440 114 A N 0.635 123.419 122.820 -0.059 0.000 1.972 114 A HA -0.204 4.116 4.320 0.001 0.000 0.219 114 A C 1.922 179.544 177.584 0.062 0.000 1.169 114 A CA 1.285 53.337 52.037 0.026 0.000 0.635 114 A CB -0.375 18.799 19.000 0.291 0.000 0.810 114 A HN 0.457 nan 8.150 nan 0.000 0.446 115 Q N -0.558 119.283 119.800 0.069 0.000 2.291 115 Q HA -0.120 4.220 4.340 0.001 0.000 0.206 115 Q C 1.344 177.356 176.000 0.020 0.000 0.976 115 Q CA 1.455 57.283 55.803 0.043 0.000 0.875 115 Q CB -0.094 28.671 28.738 0.046 0.000 0.927 115 Q HN 0.640 nan 8.270 nan 0.000 0.450 116 K N -0.369 120.041 120.400 0.016 0.000 2.358 116 K HA 0.252 4.572 4.320 0.001 0.000 0.197 116 K C 0.231 176.844 176.600 0.022 0.000 1.025 116 K CA -0.157 56.138 56.287 0.013 0.000 1.104 116 K CB 0.783 33.291 32.500 0.013 0.000 0.855 116 K HN 0.033 nan 8.250 nan 0.000 0.531 117 A N 0.703 123.531 122.820 0.015 0.000 2.448 117 A HA 0.036 4.356 4.320 0.001 0.000 0.239 117 A C 0.633 178.260 177.584 0.071 0.000 1.080 117 A CA -0.156 51.904 52.037 0.038 0.000 0.779 117 A CB 0.009 19.010 19.000 0.001 0.000 1.026 117 A HN 0.321 nan 8.150 nan 0.000 0.499 118 F N 0.880 120.816 119.950 -0.023 0.000 2.259 118 F HA 0.348 4.875 4.527 0.001 0.000 0.298 118 F C 0.982 176.762 175.800 -0.034 0.000 1.088 118 F CA 1.468 59.458 58.000 -0.017 0.000 1.358 118 F CB 0.038 39.040 39.000 0.003 0.000 1.040 118 F HN 0.785 nan 8.300 nan 0.000 0.505 119 A N -0.336 122.518 122.820 0.056 0.000 2.601 119 A HA 0.613 4.933 4.320 0.001 0.000 0.291 119 A C -1.555 175.971 177.584 -0.096 0.000 1.075 119 A CA -0.627 51.376 52.037 -0.058 0.000 0.671 119 A CB 0.649 19.647 19.000 -0.003 0.000 1.277 119 A HN 0.054 nan 8.150 nan 0.000 0.417 120 I N 0.969 121.461 120.570 -0.130 0.000 2.499 120 I HA 0.461 4.631 4.170 0.001 0.000 0.288 120 I C -1.010 174.987 176.117 -0.200 0.000 1.048 120 I CA -0.978 60.231 61.300 -0.152 0.000 1.062 120 I CB 2.128 40.113 38.000 -0.026 0.000 1.238 120 I HN 0.321 nan 8.210 nan 0.000 0.426 121 V N 7.072 126.805 119.914 -0.301 0.000 2.357 121 V HA 0.378 4.499 4.120 0.001 0.000 0.284 121 V C -0.062 175.968 176.094 -0.107 0.000 1.018 121 V CA -0.531 61.628 62.300 -0.235 0.000 0.841 121 V CB 1.912 33.503 31.823 -0.386 0.000 0.991 121 V HN 0.542 nan 8.190 nan 0.000 0.437 122 I N 6.023 126.567 120.570 -0.043 0.000 2.304 122 I HA 0.437 4.608 4.170 0.001 0.000 0.291 122 I C 0.966 177.104 176.117 0.035 0.000 1.018 122 I CA 0.244 61.554 61.300 0.016 0.000 1.260 122 I CB 1.207 39.228 38.000 0.034 0.000 1.390 122 I HN 0.864 nan 8.210 nan 0.000 0.475 123 T N 2.460 117.043 114.554 0.049 0.000 2.888 123 T HA 0.435 4.786 4.350 0.001 0.000 0.283 123 T C 0.976 175.687 174.700 0.019 0.000 1.013 123 T CA -0.139 61.989 62.100 0.047 0.000 0.938 123 T CB 1.310 70.216 68.868 0.063 0.000 1.298 123 T HN 0.596 nan 8.240 nan 0.000 0.580 124 G N -0.541 108.269 108.800 0.015 0.000 3.189 124 G HA2 0.183 4.143 3.960 0.001 0.000 0.225 124 G HA3 0.183 4.143 3.960 0.001 0.000 0.225 124 G C 0.310 175.210 174.900 -0.000 0.000 1.159 124 G CA -0.330 44.768 45.100 -0.004 0.000 0.763 124 G HN 0.651 nan 8.290 nan 0.000 0.549 125 E N 0.686 120.902 120.200 0.027 0.000 2.585 125 E HA 0.057 4.408 4.350 0.001 0.000 0.252 125 E C 0.854 177.477 176.600 0.039 0.000 0.981 125 E CA 0.236 56.674 56.400 0.064 0.000 0.943 125 E CB 0.745 30.518 29.700 0.122 0.000 0.923 125 E HN 0.360 nan 8.360 nan 0.000 0.486 126 R N 1.637 122.182 120.500 0.075 0.000 2.308 126 R HA 0.177 4.517 4.340 0.001 0.000 0.202 126 R C 0.774 177.240 176.300 0.277 0.000 0.898 126 R CA 0.002 56.191 56.100 0.148 0.000 1.046 126 R CB 0.522 30.890 30.300 0.115 0.000 1.026 126 R HN 0.366 nan 8.270 nan 0.000 0.512 127 A N 1.980 124.896 122.820 0.160 0.000 2.406 127 A HA 0.172 4.492 4.320 0.001 0.000 0.243 127 A C -0.013 177.652 177.584 0.135 0.000 1.082 127 A CA -0.070 52.038 52.037 0.118 0.000 0.786 127 A CB 0.394 19.433 19.000 0.064 0.000 1.029 127 A HN 0.077 nan 8.150 nan 0.000 0.495 128 K N -0.245 120.206 120.400 0.084 0.000 2.126 128 K HA 0.330 4.650 4.320 0.001 0.000 0.257 128 K C -0.981 175.687 176.600 0.113 0.000 1.007 128 K CA -0.229 56.067 56.287 0.014 0.000 0.928 128 K CB 0.251 32.748 32.500 -0.005 0.000 1.013 128 K HN 0.598 nan 8.250 nan 0.000 0.473 129 Y N -1.118 119.160 120.300 -0.038 0.000 3.389 129 Y HA -0.214 4.336 4.550 0.001 0.000 0.213 129 Y C 1.088 176.917 175.900 -0.118 0.000 1.272 129 Y CA 0.507 58.537 58.100 -0.116 0.000 1.444 129 Y CB -2.024 36.345 38.460 -0.152 0.000 1.445 129 Y HN 0.974 nan 8.280 nan 0.000 0.583 130 G N -0.283 108.536 108.800 0.032 0.000 3.141 130 G HA2 0.028 3.988 3.960 0.001 0.000 0.218 130 G HA3 0.028 3.988 3.960 0.001 0.000 0.218 130 G C 0.407 175.408 174.900 0.167 0.000 1.170 130 G CA -0.314 44.845 45.100 0.099 0.000 0.769 130 G HN 0.290 nan 8.290 nan 0.000 0.546 131 N N 0.802 119.492 118.700 -0.016 0.000 2.497 131 N HA 0.308 5.049 4.740 0.001 0.000 0.271 131 N C -0.988 174.546 175.510 0.040 0.000 1.142 131 N CA 0.108 53.102 53.050 -0.094 0.000 0.965 131 N CB 2.339 40.573 38.487 -0.423 0.000 1.077 131 N HN 0.188 nan 8.380 nan 0.000 0.462 132 I N 1.801 122.490 120.570 0.197 0.000 2.656 132 I HA 0.345 4.515 4.170 0.001 0.000 0.292 132 I C -1.439 174.848 176.117 0.282 0.000 1.144 132 I CA -0.886 60.574 61.300 0.267 0.000 1.038 132 I CB 2.051 40.191 38.000 0.232 0.000 1.244 132 I HN 0.338 nan 8.210 nan 0.000 0.420 133 L N 7.720 129.113 121.223 0.284 0.000 2.296 133 L HA 0.600 4.940 4.340 0.001 0.000 0.286 133 L C -1.761 175.188 176.870 0.132 0.000 1.023 133 L CA -0.630 54.299 54.840 0.149 0.000 0.812 133 L CB 1.338 43.414 42.059 0.028 0.000 1.223 133 L HN 0.534 nan 8.230 nan 0.000 0.421 134 L N 5.407 126.698 121.223 0.113 0.000 2.322 134 L HA 0.498 4.839 4.340 0.001 0.000 0.281 134 L C -0.333 176.681 176.870 0.239 0.000 1.014 134 L CA -0.103 54.816 54.840 0.131 0.000 0.815 134 L CB 1.651 43.673 42.059 -0.061 0.000 1.247 134 L HN 0.510 nan 8.230 nan 0.000 0.421 135 K N 3.069 123.641 120.400 0.287 0.000 2.235 135 K HA 0.370 4.691 4.320 0.001 0.000 0.266 135 K C -0.518 176.271 176.600 0.315 0.000 0.980 135 K CA -0.724 55.717 56.287 0.257 0.000 0.849 135 K CB 1.059 33.653 32.500 0.156 0.000 1.098 135 K HN 0.480 nan 8.250 nan 0.000 0.445 136 K N 2.095 122.609 120.400 0.190 0.000 2.218 136 K HA 0.272 4.592 4.320 0.001 0.000 0.276 136 K C -0.071 176.476 176.600 -0.089 0.000 1.022 136 K CA -0.328 55.812 56.287 -0.244 0.000 0.946 136 K CB 1.086 33.306 32.500 -0.467 0.000 1.000 136 K HN 0.793 nan 8.250 nan 0.000 0.468 137 G N 1.132 109.813 108.800 -0.199 0.000 2.828 137 G HA2 0.317 4.277 3.960 0.001 0.000 0.244 137 G HA3 0.317 4.277 3.960 0.001 0.000 0.244 137 G C -1.020 173.676 174.900 -0.340 0.000 1.365 137 G CA -0.713 44.299 45.100 -0.147 0.000 1.041 137 G HN 0.453 nan 8.290 nan 0.000 0.560 138 V N 1.194 120.829 119.914 -0.464 0.000 2.405 138 V HA 0.185 4.306 4.120 0.001 0.000 0.264 138 V C 0.544 176.506 176.094 -0.219 0.000 1.048 138 V CA -0.223 61.847 62.300 -0.384 0.000 0.966 138 V CB 0.512 32.102 31.823 -0.388 0.000 1.015 138 V HN 0.646 nan 8.190 nan 0.000 0.477 139 T N 8.786 123.224 114.554 -0.193 0.000 2.758 139 T HA 0.118 4.468 4.350 0.001 0.000 0.281 139 T C -1.090 173.550 174.700 -0.100 0.000 0.963 139 T CA -0.472 61.542 62.100 -0.143 0.000 1.201 139 T CB 0.118 68.908 68.868 -0.130 0.000 0.906 139 T HN 0.666 nan 8.240 nan 0.000 0.528 140 P HA 0.000 nan 4.420 nan 0.000 0.216 140 P CA 0.000 63.067 63.100 -0.055 0.000 0.800 140 P CB 0.000 31.675 31.700 -0.042 0.000 0.726