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 3cf5_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKKVAGIVKL QLPAGKATPA PPVGPALGQY GANIMEFTKA FNAQTADKGD DATA SEQUENCE AIIPVEITIY ADRSFTFITK TPPMSYLIRK AAGIGKGSST PNKAKVGKLN DATA SEQUENCE WDQVLEIAKT KMPDLNAGSV EAAANTVAGT ARSMGVTVEG GPNA 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 0.781 121.201 120.400 0.034 0.000 2.499 2 K HA 0.488 4.808 4.320 0.000 0.000 0.284 2 K C -1.573 175.055 176.600 0.046 0.000 1.039 2 K CA -0.822 55.484 56.287 0.032 0.000 0.873 2 K CB 1.045 33.559 32.500 0.023 0.000 1.545 2 K HN -0.078 nan 8.250 nan 0.000 0.402 3 K N 1.088 121.514 120.400 0.043 0.000 2.347 3 K HA 0.477 4.797 4.320 0.000 0.000 0.262 3 K C -1.698 174.934 176.600 0.054 0.000 1.052 3 K CA -0.499 55.819 56.287 0.052 0.000 0.946 3 K CB 0.317 32.842 32.500 0.042 0.000 1.220 3 K HN 0.498 nan 8.250 nan 0.000 0.450 4 V N 2.754 122.709 119.914 0.068 0.000 2.789 4 V HA 0.788 4.908 4.120 0.000 0.000 0.300 4 V C -0.582 175.558 176.094 0.077 0.000 1.184 4 V CA -0.572 61.769 62.300 0.068 0.000 0.930 4 V CB 1.177 33.042 31.823 0.071 0.000 1.041 4 V HN 0.808 nan 8.190 nan 0.000 0.430 5 A N 2.595 125.450 122.820 0.059 0.000 3.458 5 A HA 1.120 5.440 4.320 0.000 0.000 0.205 5 A C 0.477 178.057 177.584 -0.007 0.000 1.060 5 A CA -0.155 51.902 52.037 0.033 0.000 0.829 5 A CB 1.287 20.328 19.000 0.069 0.000 1.419 5 A HN 2.529 nan 8.150 nan 0.000 0.644 6 G N -1.878 106.898 108.800 -0.039 0.000 2.297 6 G HA2 0.310 4.270 3.960 0.000 0.000 0.209 6 G HA3 0.310 4.270 3.960 0.000 0.000 0.209 6 G C -1.053 173.780 174.900 -0.113 0.000 1.267 6 G CA -0.226 44.839 45.100 -0.058 0.000 1.127 6 G HN 1.234 nan 8.290 nan 0.000 0.498 7 I N -0.786 119.712 120.570 -0.120 0.000 2.994 7 I HA 0.716 4.886 4.170 0.000 0.000 0.306 7 I C -0.606 175.408 176.117 -0.170 0.000 1.195 7 I CA -1.329 59.886 61.300 -0.143 0.000 1.001 7 I CB 2.530 40.471 38.000 -0.098 0.000 1.244 7 I HN 0.553 nan 8.210 nan 0.000 0.437 8 V N 3.023 122.826 119.914 -0.184 0.000 2.789 8 V HA 0.268 4.388 4.120 0.000 0.000 0.300 8 V C -0.528 175.469 176.094 -0.162 0.000 1.184 8 V CA -0.951 61.229 62.300 -0.200 0.000 0.930 8 V CB 1.925 33.556 31.823 -0.320 0.000 1.041 8 V HN 0.822 nan 8.190 nan 0.000 0.430 9 K N 5.443 125.769 120.400 -0.123 0.000 2.148 9 K HA 0.956 5.276 4.320 0.000 0.000 0.239 9 K C -0.562 175.971 176.600 -0.111 0.000 1.018 9 K CA -0.689 55.538 56.287 -0.099 0.000 0.923 9 K CB 2.043 34.504 32.500 -0.066 0.000 1.117 9 K HN 0.649 nan 8.250 nan 0.000 0.477 10 L N -4.145 117.020 121.223 -0.098 0.000 3.042 10 L HA 0.349 4.689 4.340 0.000 0.000 0.282 10 L C -1.291 175.534 176.870 -0.075 0.000 1.032 10 L CA -1.248 53.532 54.840 -0.099 0.000 1.001 10 L CB 1.682 43.654 42.059 -0.146 0.000 1.587 10 L HN 0.810 nan 8.230 nan 0.000 0.368 11 Q N 1.027 120.788 119.800 -0.066 0.000 3.214 11 Q HA 0.481 4.821 4.340 0.000 0.000 0.277 11 Q C -1.856 174.138 176.000 -0.011 0.000 0.737 11 Q CA -0.245 55.538 55.803 -0.033 0.000 0.971 11 Q CB 0.791 29.520 28.738 -0.014 0.000 1.528 11 Q HN 0.610 nan 8.270 nan 0.000 0.375 12 L N 2.114 123.317 121.223 -0.032 0.000 2.380 12 L HA 0.440 4.780 4.340 0.000 0.000 0.273 12 L C -1.983 175.009 176.870 0.202 0.000 1.138 12 L CA -1.778 53.095 54.840 0.055 0.000 0.832 12 L CB 0.123 42.202 42.059 0.034 0.000 1.124 12 L HN 0.233 nan 8.230 nan 0.000 0.454 13 P HA -0.063 nan 4.420 nan 0.000 0.271 13 P C -0.018 177.365 177.300 0.138 0.000 1.233 13 P CA 0.153 63.319 63.100 0.110 0.000 0.795 13 P CB 0.598 32.315 31.700 0.027 0.000 0.936 14 A N 1.878 124.679 122.820 -0.031 0.000 2.582 14 A HA 0.158 4.478 4.320 0.000 0.000 0.183 14 A C 1.738 179.132 177.584 -0.317 0.000 1.414 14 A CA 1.178 53.094 52.037 -0.201 0.000 0.708 14 A CB -1.697 17.205 19.000 -0.163 0.000 1.020 14 A HN 0.588 nan 8.150 nan 0.000 0.517 15 G N 0.443 109.099 108.800 -0.239 0.000 3.180 15 G HA2 0.373 4.333 3.960 0.000 0.000 0.246 15 G HA3 0.373 4.333 3.960 0.000 0.000 0.246 15 G C -0.016 174.791 174.900 -0.156 0.000 0.939 15 G CA 0.032 45.003 45.100 -0.215 0.000 1.920 15 G HN 0.485 nan 8.290 nan 0.000 0.612 16 K N -0.025 120.287 120.400 -0.147 0.000 2.501 16 K HA 0.596 4.916 4.320 0.000 0.000 0.252 16 K C -0.333 176.246 176.600 -0.035 0.000 0.934 16 K CA -0.801 55.443 56.287 -0.071 0.000 0.797 16 K CB 2.429 34.907 32.500 -0.036 0.000 1.270 16 K HN 0.128 nan 8.250 nan 0.000 0.431 17 A N 1.289 124.097 122.820 -0.020 0.000 2.322 17 A HA 0.434 4.754 4.320 0.000 0.000 0.269 17 A C 0.100 177.718 177.584 0.057 0.000 1.094 17 A CA -0.315 51.731 52.037 0.015 0.000 0.807 17 A CB 0.296 19.299 19.000 0.004 0.000 1.047 17 A HN 0.696 nan 8.150 nan 0.000 0.487 18 T N 0.197 114.813 114.554 0.102 0.000 2.758 18 T HA 0.580 4.930 4.350 0.000 0.000 0.285 18 T C -1.535 173.207 174.700 0.070 0.000 0.981 18 T CA -1.262 60.898 62.100 0.101 0.000 0.965 18 T CB 1.517 70.476 68.868 0.152 0.000 0.927 18 T HN 0.493 nan 8.240 nan 0.000 0.448 19 P HA 0.259 nan 4.420 nan 0.000 0.212 19 P C 0.837 178.149 177.300 0.020 0.000 1.171 19 P CA 1.109 64.226 63.100 0.029 0.000 0.892 19 P CB 0.235 31.947 31.700 0.019 0.000 0.769 20 A N -2.008 120.820 122.820 0.014 0.000 2.461 20 A HA 0.182 4.502 4.320 0.000 0.000 0.149 20 A C -1.283 176.300 177.584 -0.001 0.000 1.814 20 A CA 0.037 52.075 52.037 0.003 0.000 1.337 20 A CB -1.037 17.963 19.000 -0.000 0.000 1.556 20 A HN 0.189 nan 8.150 nan 0.000 0.392 21 P HA 0.120 nan 4.420 nan 0.000 0.234 21 P C -1.563 175.736 177.300 -0.002 0.000 1.175 21 P CA 0.894 63.994 63.100 -0.000 0.000 0.801 21 P CB -0.215 31.486 31.700 0.003 0.000 0.891 22 P HA 0.041 nan 4.420 nan 0.000 0.215 22 P C 1.515 178.797 177.300 -0.030 0.000 1.144 22 P CA 0.612 63.712 63.100 -0.000 0.000 0.874 22 P CB 0.237 31.958 31.700 0.035 0.000 0.796 23 V N -1.817 118.080 119.914 -0.028 0.000 4.535 23 V HA 0.423 4.543 4.120 0.000 0.000 0.173 23 V C 1.926 177.992 176.094 -0.046 0.000 1.036 23 V CA 0.535 62.792 62.300 -0.071 0.000 1.412 23 V CB -1.190 30.563 31.823 -0.116 0.000 1.991 23 V HN 0.235 nan 8.190 nan 0.000 0.469 24 G N 2.410 111.187 108.800 -0.038 0.000 2.805 24 G HA2 -0.341 3.619 3.960 0.000 0.000 0.360 24 G HA3 -0.341 3.619 3.960 0.000 0.000 0.360 24 G C -0.375 174.501 174.900 -0.039 0.000 1.164 24 G CA 1.437 46.519 45.100 -0.030 0.000 0.954 24 G HN 0.533 nan 8.290 nan 0.000 0.597 25 P HA 0.127 nan 4.420 nan 0.000 0.216 25 P C 2.135 179.439 177.300 0.007 0.000 1.154 25 P CA 2.871 65.948 63.100 -0.039 0.000 0.857 25 P CB -0.508 31.169 31.700 -0.038 0.000 0.787 26 A N 0.705 123.533 122.820 0.015 0.000 1.762 26 A HA -0.251 4.069 4.320 0.000 0.000 0.285 26 A C 1.859 179.536 177.584 0.154 0.000 2.926 26 A CA 3.478 55.538 52.037 0.038 0.000 0.873 26 A CB -1.724 17.255 19.000 -0.036 0.000 0.820 26 A HN 0.297 nan 8.150 nan 0.000 0.524 27 L N -2.307 118.964 121.223 0.078 0.000 3.039 27 L HA 0.330 4.670 4.340 0.000 0.000 0.269 27 L C 2.304 179.307 176.870 0.221 0.000 1.169 27 L CA 0.865 55.797 54.840 0.154 0.000 0.986 27 L CB -0.136 41.794 42.059 -0.215 0.000 1.377 27 L HN 0.420 nan 8.230 nan 0.000 0.575 28 G N -0.648 108.168 108.800 0.027 0.000 2.422 28 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 28 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 28 G C 1.130 175.996 174.900 -0.058 0.000 1.140 28 G CA 0.166 45.233 45.100 -0.055 0.000 0.775 28 G HN 0.411 nan 8.290 nan 0.000 0.545 29 Q N -0.241 119.477 119.800 -0.137 0.000 2.283 29 Q HA 0.125 4.465 4.340 0.000 0.000 0.223 29 Q C -0.100 175.461 176.000 -0.731 0.000 0.918 29 Q CA 0.097 55.669 55.803 -0.384 0.000 0.952 29 Q CB -0.084 28.384 28.738 -0.450 0.000 1.030 29 Q HN 0.760 nan 8.270 nan 0.000 0.452 30 Y N -1.929 118.328 120.300 -0.070 0.000 2.666 30 Y HA 0.266 4.816 4.550 0.000 0.000 0.260 30 Y C 0.975 176.856 175.900 -0.032 0.000 1.089 30 Y CA -0.113 57.954 58.100 -0.054 0.000 1.246 30 Y CB 1.488 39.902 38.460 -0.076 0.000 1.353 30 Y HN 0.133 nan 8.280 nan 0.000 0.558 31 G N 1.214 110.050 108.800 0.061 0.000 2.520 31 G HA2 0.158 4.118 3.960 0.000 0.000 0.264 31 G HA3 0.158 4.118 3.960 0.000 0.000 0.264 31 G C -0.439 174.522 174.900 0.102 0.000 1.140 31 G CA -0.054 45.090 45.100 0.074 0.000 1.012 31 G HN 0.709 nan 8.290 nan 0.000 0.511 32 A N 0.700 123.502 122.820 -0.031 0.000 2.408 32 A HA 0.747 5.067 4.320 0.000 0.000 0.295 32 A C -0.221 177.083 177.584 -0.466 0.000 1.040 32 A CA -0.799 51.029 52.037 -0.348 0.000 0.707 32 A CB 1.070 19.708 19.000 -0.603 0.000 1.235 32 A HN 0.364 nan 8.150 nan 0.000 0.418 33 N N 2.584 121.029 118.700 -0.424 0.000 2.458 33 N HA 0.273 5.013 4.740 0.000 0.000 0.270 33 N C 0.841 176.261 175.510 -0.150 0.000 1.102 33 N CA -0.155 52.853 53.050 -0.070 0.000 0.967 33 N CB 1.644 40.323 38.487 0.320 0.000 1.078 33 N HN 0.641 nan 8.380 nan 0.000 0.471 34 I N 1.379 121.921 120.570 -0.046 0.000 2.400 34 I HA -0.144 4.026 4.170 0.000 0.000 0.248 34 I C 2.166 178.414 176.117 0.218 0.000 1.109 34 I CA 0.617 61.957 61.300 0.067 0.000 1.425 34 I CB -0.012 38.008 38.000 0.034 0.000 1.094 34 I HN 0.413 nan 8.210 nan 0.000 0.425 35 M N 0.717 120.410 119.600 0.154 0.000 2.082 35 M HA -0.238 4.242 4.480 0.000 0.000 0.258 35 M C 1.593 178.011 176.300 0.197 0.000 1.069 35 M CA 1.836 57.224 55.300 0.146 0.000 1.102 35 M CB -1.335 31.333 32.600 0.113 0.000 1.336 35 M HN 0.276 nan 8.290 nan 0.000 0.404 36 E N -1.237 119.123 120.200 0.267 0.000 2.461 36 E HA -0.085 4.265 4.350 0.000 0.000 0.196 36 E C 0.958 177.848 176.600 0.484 0.000 1.129 36 E CA 0.213 56.816 56.400 0.337 0.000 0.902 36 E CB -0.282 29.655 29.700 0.395 0.000 0.963 36 E HN 0.460 nan 8.360 nan 0.000 0.503 37 F N -0.649 119.433 119.950 0.219 0.000 2.570 37 F HA 0.087 4.614 4.527 0.000 0.000 0.290 37 F C 1.877 177.751 175.800 0.123 0.000 0.910 37 F CA 0.461 58.572 58.000 0.186 0.000 1.119 37 F CB 0.249 39.298 39.000 0.081 0.000 0.922 37 F HN -0.194 nan 8.300 nan 0.000 0.703 38 T N 1.379 115.973 114.554 0.067 0.000 2.946 38 T HA -0.154 4.196 4.350 0.000 0.000 0.271 38 T C 1.498 176.131 174.700 -0.112 0.000 1.104 38 T CA 1.944 64.019 62.100 -0.042 0.000 1.114 38 T CB -0.217 68.681 68.868 0.050 0.000 0.867 38 T HN 0.322 nan 8.240 nan 0.000 0.513 39 K N 0.283 120.649 120.400 -0.058 0.000 2.306 39 K HA 0.431 4.751 4.320 0.000 0.000 0.200 39 K C 2.707 179.279 176.600 -0.048 0.000 1.083 39 K CA 0.533 56.792 56.287 -0.047 0.000 0.959 39 K CB -0.070 32.443 32.500 0.021 0.000 0.994 39 K HN 0.146 nan 8.250 nan 0.000 0.492 40 A N 1.791 124.635 122.820 0.039 0.000 1.851 40 A HA -0.189 4.131 4.320 0.000 0.000 0.216 40 A C 2.046 179.631 177.584 0.003 0.000 1.195 40 A CA 1.518 53.657 52.037 0.170 0.000 0.622 40 A CB -0.754 18.549 19.000 0.506 0.000 0.831 40 A HN 0.331 nan 8.150 nan 0.000 0.444 41 F N 1.709 121.293 119.950 -0.609 0.000 2.031 41 F HA -0.134 4.393 4.527 0.000 0.000 0.295 41 F C 1.627 177.148 175.800 -0.466 0.000 1.133 41 F CA 1.935 59.424 58.000 -0.853 0.000 1.188 41 F CB -0.644 37.413 39.000 -1.572 0.000 0.974 41 F HN 0.220 nan 8.300 nan 0.000 0.473 42 N N 0.892 119.111 118.700 -0.802 0.000 2.666 42 N HA -0.066 4.674 4.740 0.000 0.000 0.194 42 N C 1.548 176.820 175.510 -0.398 0.000 1.220 42 N CA 0.801 53.432 53.050 -0.698 0.000 0.928 42 N CB -0.290 37.942 38.487 -0.425 0.000 0.997 42 N HN 0.497 nan 8.380 nan 0.000 0.447 43 A N 0.730 123.373 122.820 -0.295 0.000 1.871 43 A HA -0.011 4.309 4.320 0.000 0.000 0.211 43 A C 1.991 179.489 177.584 -0.143 0.000 1.207 43 A CA 0.514 52.460 52.037 -0.152 0.000 0.620 43 A CB -0.154 18.812 19.000 -0.057 0.000 0.860 43 A HN 0.187 nan 8.150 nan 0.000 0.450 44 Q N 0.037 119.751 119.800 -0.143 0.000 2.435 44 Q HA -0.047 4.293 4.340 0.000 0.000 0.207 44 Q C 1.724 177.624 176.000 -0.167 0.000 0.956 44 Q CA 1.229 56.978 55.803 -0.090 0.000 0.917 44 Q CB -0.226 28.520 28.738 0.013 0.000 0.997 44 Q HN 0.826 nan 8.270 nan 0.000 0.497 45 T N -2.697 111.653 114.554 -0.340 0.000 3.113 45 T HA 0.106 4.456 4.350 0.000 0.000 0.263 45 T C 1.711 176.276 174.700 -0.226 0.000 1.143 45 T CA 0.609 62.480 62.100 -0.383 0.000 1.090 45 T CB 0.064 68.532 68.868 -0.668 0.000 0.922 45 T HN 0.227 nan 8.240 nan 0.000 0.521 46 A N 2.392 125.109 122.820 -0.172 0.000 1.854 46 A HA -0.057 4.263 4.320 0.000 0.000 0.214 46 A C 2.265 179.807 177.584 -0.071 0.000 1.192 46 A CA 1.399 53.369 52.037 -0.110 0.000 0.611 46 A CB -0.798 18.149 19.000 -0.088 0.000 0.832 46 A HN 0.442 nan 8.150 nan 0.000 0.442 47 D N -0.021 120.346 120.400 -0.055 0.000 2.133 47 D HA -0.106 4.534 4.640 0.000 0.000 0.195 47 D C 0.891 177.176 176.300 -0.026 0.000 0.997 47 D CA 1.214 55.197 54.000 -0.028 0.000 0.840 47 D CB -0.118 40.673 40.800 -0.014 0.000 0.947 47 D HN 0.449 nan 8.370 nan 0.000 0.452 48 K N 0.766 121.141 120.400 -0.042 0.000 2.811 48 K HA 0.270 4.590 4.320 0.000 0.000 0.217 48 K C 0.495 177.059 176.600 -0.060 0.000 1.115 48 K CA -0.359 55.908 56.287 -0.034 0.000 1.179 48 K CB 1.052 33.537 32.500 -0.024 0.000 0.994 48 K HN -0.063 nan 8.250 nan 0.000 0.464 49 G N 1.715 110.477 108.800 -0.062 0.000 2.380 49 G HA2 0.035 3.995 3.960 0.000 0.000 0.242 49 G HA3 0.035 3.995 3.960 0.000 0.000 0.242 49 G C -0.332 174.538 174.900 -0.050 0.000 1.298 49 G CA 0.083 45.137 45.100 -0.077 0.000 0.878 49 G HN 0.479 nan 8.290 nan 0.000 0.542 50 D N -0.441 119.897 120.400 -0.104 0.000 3.579 50 D HA 0.171 4.811 4.640 0.000 0.000 0.236 50 D C 0.188 176.292 176.300 -0.326 0.000 1.020 50 D CA 1.286 55.177 54.000 -0.182 0.000 1.030 50 D CB -1.538 39.302 40.800 0.066 0.000 0.902 50 D HN 1.554 nan 8.370 nan 0.000 0.409 51 A N 0.300 122.921 122.820 -0.332 0.000 2.317 51 A HA 0.554 4.874 4.320 0.000 0.000 0.291 51 A C -1.567 175.936 177.584 -0.135 0.000 1.003 51 A CA -0.789 51.090 52.037 -0.263 0.000 0.557 51 A CB 0.612 19.538 19.000 -0.123 0.000 1.504 51 A HN 0.213 nan 8.150 nan 0.000 0.616 52 I N 1.474 122.006 120.570 -0.064 0.000 2.537 52 I HA 0.314 4.484 4.170 0.000 0.000 0.276 52 I C -0.646 175.498 176.117 0.045 0.000 1.063 52 I CA -0.143 61.161 61.300 0.007 0.000 1.144 52 I CB 0.684 38.685 38.000 0.001 0.000 1.252 52 I HN 0.475 nan 8.210 nan 0.000 0.480 53 I N 7.070 127.698 120.570 0.096 0.000 2.662 53 I HA 0.284 4.454 4.170 0.000 0.000 0.291 53 I C -2.070 174.112 176.117 0.108 0.000 1.046 53 I CA -1.729 59.636 61.300 0.109 0.000 1.361 53 I CB 0.781 38.872 38.000 0.151 0.000 1.429 53 I HN 0.239 nan 8.210 nan 0.000 0.558 54 P HA 0.265 nan 4.420 nan 0.000 0.292 54 P C -1.062 176.255 177.300 0.028 0.000 1.287 54 P CA -0.297 62.823 63.100 0.033 0.000 0.800 54 P CB 1.740 33.456 31.700 0.027 0.000 0.945 55 V N 3.516 123.409 119.914 -0.036 0.000 2.488 55 V HA 0.216 4.336 4.120 0.000 0.000 0.293 55 V C 0.458 176.526 176.094 -0.044 0.000 1.027 55 V CA -0.613 61.661 62.300 -0.045 0.000 0.862 55 V CB 1.556 33.257 31.823 -0.204 0.000 1.008 55 V HN 0.509 nan 8.190 nan 0.000 0.428 56 E N 3.735 123.942 120.200 0.011 0.000 2.392 56 E HA 0.550 4.900 4.350 0.000 0.000 0.256 56 E C -0.776 175.835 176.600 0.017 0.000 1.145 56 E CA -0.156 56.241 56.400 -0.005 0.000 0.929 56 E CB 1.448 31.154 29.700 0.010 0.000 0.998 56 E HN 0.496 nan 8.360 nan 0.000 0.442 57 I N -0.126 120.422 120.570 -0.037 0.000 3.264 57 I HA 0.349 4.519 4.170 0.000 0.000 0.315 57 I C -0.706 175.358 176.117 -0.088 0.000 1.154 57 I CA -0.632 60.646 61.300 -0.036 0.000 0.962 57 I CB 2.715 40.638 38.000 -0.128 0.000 1.265 57 I HN 0.372 nan 8.210 nan 0.000 0.463 58 T N 3.456 117.932 114.554 -0.130 0.000 3.548 58 T HA 0.490 4.840 4.350 0.000 0.000 0.329 58 T C -0.677 173.758 174.700 -0.442 0.000 0.960 58 T CA -0.376 61.571 62.100 -0.255 0.000 1.041 58 T CB 0.929 69.655 68.868 -0.238 0.000 1.065 58 T HN 0.237 nan 8.240 nan 0.000 0.459 59 I N 2.825 123.169 120.570 -0.377 0.000 2.440 59 I HA 0.450 4.620 4.170 0.000 0.000 0.294 59 I C 0.102 175.976 176.117 -0.404 0.000 0.995 59 I CA -0.652 60.447 61.300 -0.335 0.000 1.306 59 I CB 0.968 38.879 38.000 -0.148 0.000 1.407 59 I HN 0.595 nan 8.210 nan 0.000 0.501 60 Y N 3.649 123.981 120.300 0.053 0.000 2.891 60 Y HA 0.704 5.254 4.550 0.000 0.000 0.228 60 Y C 0.878 176.807 175.900 0.048 0.000 1.000 60 Y CA 0.295 58.416 58.100 0.035 0.000 1.491 60 Y CB -0.244 38.228 38.460 0.021 0.000 1.394 60 Y HN 0.744 nan 8.280 nan 0.000 0.477 61 A N -1.102 121.859 122.820 0.235 0.000 2.317 61 A HA 0.385 4.705 4.320 0.000 0.000 0.291 61 A C -0.729 176.951 177.584 0.160 0.000 1.003 61 A CA -0.079 52.054 52.037 0.160 0.000 0.557 61 A CB -0.512 18.562 19.000 0.124 0.000 1.504 61 A HN 0.280 nan 8.150 nan 0.000 0.616 62 D N -1.395 119.077 120.400 0.120 0.000 4.508 62 D HA -0.224 4.416 4.640 0.000 0.000 0.178 62 D C 0.488 176.869 176.300 0.135 0.000 0.644 62 D CA 2.195 56.258 54.000 0.105 0.000 1.244 62 D CB -0.609 40.244 40.800 0.088 0.000 0.727 62 D HN 0.728 nan 8.370 nan 0.000 0.495 63 R N 0.308 120.903 120.500 0.158 0.000 2.615 63 R HA 0.460 4.800 4.340 0.000 0.000 0.448 63 R C -0.818 175.621 176.300 0.233 0.000 1.009 63 R CA -0.107 56.129 56.100 0.225 0.000 1.111 63 R CB 1.200 31.595 30.300 0.159 0.000 1.461 63 R HN 0.042 nan 8.270 nan 0.000 0.587 64 S N 1.216 117.057 115.700 0.236 0.000 2.565 64 S HA 0.829 5.299 4.470 0.000 0.000 0.290 64 S C -0.705 174.080 174.600 0.308 0.000 1.150 64 S CA -0.497 57.798 58.200 0.160 0.000 1.058 64 S CB 0.875 64.245 63.200 0.284 0.000 1.032 64 S HN 0.321 nan 8.310 nan 0.000 0.510 65 F N -1.614 118.398 119.950 0.103 0.000 2.728 65 F HA 0.505 5.032 4.527 0.000 0.000 0.315 65 F C -0.510 175.290 175.800 0.001 0.000 1.096 65 F CA -1.105 56.875 58.000 -0.033 0.000 0.997 65 F CB 0.052 39.039 39.000 -0.022 0.000 1.252 65 F HN 0.566 nan 8.300 nan 0.000 0.458 66 T N -0.089 114.507 114.554 0.070 0.000 2.804 66 T HA 0.956 5.306 4.350 0.000 0.000 0.272 66 T C -1.045 173.733 174.700 0.130 0.000 0.986 66 T CA -0.738 61.347 62.100 -0.025 0.000 0.999 66 T CB 2.460 71.297 68.868 -0.052 0.000 1.307 66 T HN 1.627 nan 8.240 nan 0.000 0.586 67 F N -1.763 118.255 119.950 0.113 0.000 2.725 67 F HA 0.737 5.264 4.527 0.000 0.000 0.311 67 F C -2.410 173.451 175.800 0.101 0.000 1.121 67 F CA -1.919 56.145 58.000 0.107 0.000 0.978 67 F CB 0.498 39.620 39.000 0.203 0.000 1.274 67 F HN 0.625 nan 8.300 nan 0.000 0.440 68 I N 2.466 123.268 120.570 0.385 0.000 2.478 68 I HA 0.423 4.593 4.170 0.000 0.000 0.287 68 I C -0.474 175.799 176.117 0.259 0.000 1.042 68 I CA -0.627 60.839 61.300 0.278 0.000 1.067 68 I CB 2.494 40.575 38.000 0.136 0.000 1.233 68 I HN 0.746 nan 8.210 nan 0.000 0.431 69 T N 5.659 120.383 114.554 0.283 0.000 2.899 69 T HA 0.474 4.824 4.350 0.000 0.000 0.284 69 T C 0.121 174.912 174.700 0.151 0.000 1.004 69 T CA -0.450 61.788 62.100 0.230 0.000 1.043 69 T CB 1.658 70.691 68.868 0.275 0.000 1.013 69 T HN 0.516 nan 8.240 nan 0.000 0.518 70 K N 0.257 120.732 120.400 0.125 0.000 1.776 70 K HA 0.535 4.855 4.320 0.000 0.000 0.262 70 K C -0.190 176.456 176.600 0.076 0.000 0.971 70 K CA -0.935 55.404 56.287 0.087 0.000 0.943 70 K CB 0.072 32.613 32.500 0.068 0.000 2.334 70 K HN 0.648 nan 8.250 nan 0.000 0.894 71 T N 1.268 115.858 114.554 0.059 0.000 2.856 71 T HA 0.354 4.704 4.350 0.000 0.000 0.292 71 T C -2.261 172.469 174.700 0.050 0.000 0.980 71 T CA -1.666 60.465 62.100 0.051 0.000 1.091 71 T CB 1.122 70.016 68.868 0.043 0.000 0.936 71 T HN 0.190 nan 8.240 nan 0.000 0.503 72 P HA 0.394 nan 4.420 nan 0.000 0.293 72 P C -2.821 174.501 177.300 0.038 0.000 1.304 72 P CA -1.951 61.172 63.100 0.038 0.000 0.767 72 P CB -0.733 30.981 31.700 0.023 0.000 1.247 73 P HA 0.282 nan 4.420 nan 0.000 0.271 73 P C 0.219 177.566 177.300 0.078 0.000 1.233 73 P CA 0.534 63.660 63.100 0.044 0.000 0.764 73 P CB -0.052 31.662 31.700 0.024 0.000 0.825 74 M N 1.158 120.802 119.600 0.073 0.000 2.475 74 M HA 0.076 4.556 4.480 0.000 0.000 0.261 74 M C 0.920 177.268 176.300 0.079 0.000 1.177 74 M CA 0.309 55.657 55.300 0.079 0.000 0.979 74 M CB 0.040 32.673 32.600 0.055 0.000 1.482 74 M HN 0.216 nan 8.290 nan 0.000 0.484 75 S N -0.368 115.389 115.700 0.094 0.000 2.439 75 S HA -0.046 4.424 4.470 0.000 0.000 0.224 75 S C 1.510 176.184 174.600 0.122 0.000 1.029 75 S CA 0.403 58.653 58.200 0.084 0.000 0.946 75 S CB -0.103 63.141 63.200 0.074 0.000 0.797 75 S HN 0.531 nan 8.310 nan 0.000 0.504 76 Y N 3.137 123.439 120.300 0.003 0.000 2.060 76 Y HA -0.091 4.459 4.550 0.000 0.000 0.276 76 Y C 1.821 177.719 175.900 -0.003 0.000 1.127 76 Y CA 1.396 59.497 58.100 0.000 0.000 1.104 76 Y CB -0.767 37.694 38.460 0.001 0.000 0.983 76 Y HN 0.107 nan 8.280 nan 0.000 0.483 77 L N -0.227 120.998 121.223 0.005 0.000 2.187 77 L HA -0.237 4.103 4.340 0.000 0.000 0.213 77 L C 2.451 179.263 176.870 -0.098 0.000 1.100 77 L CA 1.279 56.044 54.840 -0.124 0.000 0.765 77 L CB -0.628 41.430 42.059 -0.002 0.000 0.904 77 L HN 0.334 nan 8.230 nan 0.000 0.437 78 I N -0.420 120.126 120.570 -0.039 0.000 2.233 78 I HA -0.224 3.946 4.170 0.000 0.000 0.243 78 I C 2.785 178.871 176.117 -0.051 0.000 1.093 78 I CA 1.062 62.342 61.300 -0.033 0.000 1.380 78 I CB -0.194 37.804 38.000 -0.004 0.000 1.067 78 I HN 0.178 nan 8.210 nan 0.000 0.413 79 R N 0.795 121.266 120.500 -0.049 0.000 2.096 79 R HA -0.221 4.119 4.340 0.000 0.000 0.240 79 R C 2.231 178.475 176.300 -0.093 0.000 1.139 79 R CA 1.426 57.494 56.100 -0.053 0.000 0.952 79 R CB -0.350 29.930 30.300 -0.034 0.000 0.854 79 R HN 0.236 nan 8.270 nan 0.000 0.436 80 K N 0.193 120.496 120.400 -0.162 0.000 2.442 80 K HA -0.032 4.288 4.320 0.000 0.000 0.198 80 K C 0.601 177.130 176.600 -0.118 0.000 1.044 80 K CA 0.880 57.057 56.287 -0.183 0.000 0.948 80 K CB 0.209 32.528 32.500 -0.302 0.000 0.762 80 K HN 0.150 nan 8.250 nan 0.000 0.472 81 A N -0.217 122.547 122.820 -0.092 0.000 2.842 81 A HA 0.502 4.822 4.320 0.000 0.000 0.298 81 A C 0.413 177.963 177.584 -0.056 0.000 1.293 81 A CA 0.325 52.320 52.037 -0.070 0.000 0.959 81 A CB 0.296 19.259 19.000 -0.061 0.000 1.119 81 A HN 0.198 nan 8.150 nan 0.000 0.564 82 A N -1.679 121.108 122.820 -0.054 0.000 2.396 82 A HA 0.438 4.758 4.320 0.000 0.000 0.219 82 A C 1.142 178.703 177.584 -0.039 0.000 2.865 82 A CA 0.557 52.569 52.037 -0.043 0.000 1.566 82 A CB -1.077 17.902 19.000 -0.035 0.000 0.258 82 A HN 2.088 nan 8.150 nan 0.000 0.553 83 G N 0.342 109.114 108.800 -0.047 0.000 2.387 83 G HA2 -0.056 3.904 3.960 0.000 0.000 0.270 83 G HA3 -0.056 3.904 3.960 0.000 0.000 0.270 83 G C -0.333 174.548 174.900 -0.031 0.000 0.957 83 G CA 0.762 45.836 45.100 -0.042 0.000 1.352 83 G HN 1.357 nan 8.290 nan 0.000 0.457 84 I N -0.100 120.451 120.570 -0.032 0.000 2.710 84 I HA 0.338 4.508 4.170 0.000 0.000 0.283 84 I C 0.636 176.746 176.117 -0.013 0.000 1.355 84 I CA -0.380 60.910 61.300 -0.018 0.000 1.094 84 I CB 1.745 39.738 38.000 -0.013 0.000 1.365 84 I HN 0.379 nan 8.210 nan 0.000 0.435 85 G N 4.346 113.145 108.800 -0.001 0.000 4.084 85 G HA2 0.492 4.452 3.960 0.000 0.000 0.293 85 G HA3 0.492 4.452 3.960 0.000 0.000 0.293 85 G C -0.207 174.713 174.900 0.032 0.000 1.303 85 G CA -0.017 45.095 45.100 0.019 0.000 1.289 85 G HN 0.460 nan 8.290 nan 0.000 0.609 86 K N 0.133 120.548 120.400 0.025 0.000 2.594 86 K HA 0.414 4.734 4.320 0.000 0.000 0.274 86 K C 0.390 177.001 176.600 0.019 0.000 1.025 86 K CA -0.105 56.197 56.287 0.025 0.000 1.010 86 K CB 0.161 32.673 32.500 0.019 0.000 1.377 86 K HN 0.305 nan 8.250 nan 0.000 0.429 87 G N 1.959 110.772 108.800 0.021 0.000 2.818 87 G HA2 0.175 4.135 3.960 0.000 0.000 0.235 87 G HA3 0.175 4.135 3.960 0.000 0.000 0.235 87 G C -0.257 174.650 174.900 0.011 0.000 1.244 87 G CA 0.144 45.254 45.100 0.017 0.000 0.853 87 G HN 0.906 nan 8.290 nan 0.000 0.596 88 S N -0.322 115.384 115.700 0.009 0.000 2.513 88 S HA 0.364 4.834 4.470 0.000 0.000 0.276 88 S C 1.566 176.170 174.600 0.007 0.000 1.254 88 S CA 0.234 58.438 58.200 0.007 0.000 1.053 88 S CB 1.631 64.834 63.200 0.005 0.000 0.958 88 S HN 1.233 nan 8.310 nan 0.000 0.491 89 S N 2.578 118.281 115.700 0.006 0.000 2.359 89 S HA -0.128 4.342 4.470 0.000 0.000 0.222 89 S C 1.083 175.686 174.600 0.005 0.000 1.038 89 S CA 1.264 59.467 58.200 0.005 0.000 1.051 89 S CB -1.439 61.764 63.200 0.004 0.000 0.944 89 S HN 1.300 nan 8.310 nan 0.000 0.433 90 T N -0.642 113.915 114.554 0.004 0.000 2.809 90 T HA 0.547 4.897 4.350 0.000 0.000 0.296 90 T C -2.075 172.628 174.700 0.005 0.000 1.015 90 T CA -1.988 60.115 62.100 0.004 0.000 0.954 90 T CB 2.176 71.046 68.868 0.004 0.000 0.950 90 T HN 0.087 nan 8.240 nan 0.000 0.450 91 P HA 0.038 nan 4.420 nan 0.000 0.229 91 P C 0.662 177.965 177.300 0.005 0.000 1.160 91 P CA 0.638 63.742 63.100 0.006 0.000 0.777 91 P CB 0.195 31.900 31.700 0.007 0.000 0.814 92 N N -0.755 117.948 118.700 0.005 0.000 2.220 92 N HA 0.102 4.842 4.740 0.000 0.000 0.195 92 N C 1.437 176.949 175.510 0.004 0.000 1.123 92 N CA -0.043 53.010 53.050 0.005 0.000 0.874 92 N CB 0.377 38.868 38.487 0.006 0.000 0.995 92 N HN 0.129 nan 8.380 nan 0.000 0.498 93 K N 0.101 120.503 120.400 0.003 0.000 2.306 93 K HA 0.295 4.615 4.320 0.000 0.000 0.200 93 K C 0.038 176.639 176.600 0.002 0.000 1.083 93 K CA 0.208 56.497 56.287 0.003 0.000 0.959 93 K CB 0.855 33.357 32.500 0.003 0.000 0.994 93 K HN -0.097 nan 8.250 nan 0.000 0.492 94 A N 2.974 125.795 122.820 0.002 0.000 2.363 94 A HA 0.289 4.609 4.320 0.000 0.000 0.296 94 A C -0.720 176.865 177.584 0.001 0.000 1.237 94 A CA -0.732 51.306 52.037 0.001 0.000 0.773 94 A CB 0.357 19.357 19.000 0.001 0.000 1.153 94 A HN 0.203 nan 8.150 nan 0.000 0.473 95 K N 1.808 122.208 120.400 0.000 0.000 2.090 95 K HA 0.609 4.929 4.320 0.000 0.000 0.249 95 K C -0.063 176.535 176.600 -0.002 0.000 0.995 95 K CA -0.668 55.619 56.287 -0.000 0.000 0.914 95 K CB 1.241 33.741 32.500 -0.000 0.000 1.057 95 K HN 0.139 nan 8.250 nan 0.000 0.462 96 V N 0.802 120.714 119.914 -0.002 0.000 2.256 96 V HA 0.087 4.207 4.120 0.000 0.000 0.240 96 V C 1.247 177.335 176.094 -0.010 0.000 1.036 96 V CA 1.917 64.214 62.300 -0.005 0.000 1.008 96 V CB -0.413 31.408 31.823 -0.004 0.000 0.648 96 V HN 1.077 nan 8.190 nan 0.000 0.453 97 G N -1.063 107.730 108.800 -0.011 0.000 2.791 97 G HA2 0.514 4.474 3.960 0.000 0.000 0.158 97 G HA3 0.514 4.474 3.960 0.000 0.000 0.158 97 G C -1.159 173.731 174.900 -0.017 0.000 1.193 97 G CA 0.074 45.165 45.100 -0.016 0.000 1.032 97 G HN 0.287 nan 8.290 nan 0.000 0.557 98 K N -0.752 119.633 120.400 -0.026 0.000 2.598 98 K HA 0.522 4.842 4.320 0.000 0.000 0.271 98 K C -1.764 174.806 176.600 -0.049 0.000 0.947 98 K CA -0.749 55.520 56.287 -0.030 0.000 0.854 98 K CB 1.929 34.411 32.500 -0.030 0.000 1.401 98 K HN 0.861 nan 8.250 nan 0.000 0.415 99 L N -0.587 120.602 121.223 -0.057 0.000 2.223 99 L HA 0.699 5.039 4.340 0.000 0.000 0.243 99 L C -1.034 175.746 176.870 -0.151 0.000 1.105 99 L CA -0.725 54.060 54.840 -0.091 0.000 0.943 99 L CB 0.367 42.388 42.059 -0.064 0.000 1.542 99 L HN 0.707 nan 8.230 nan 0.000 0.437 100 N N -1.035 117.534 118.700 -0.218 0.000 2.404 100 N HA 0.255 4.995 4.740 0.000 0.000 0.297 100 N C 0.162 175.511 175.510 -0.268 0.000 1.163 100 N CA -0.235 52.553 53.050 -0.437 0.000 0.864 100 N CB 1.830 39.964 38.487 -0.589 0.000 1.247 100 N HN 0.888 nan 8.380 nan 0.000 0.510 101 W N 1.677 122.978 121.300 0.001 0.000 2.519 101 W HA 0.182 4.842 4.660 0.000 0.000 0.266 101 W C 1.089 177.610 176.519 0.003 0.000 1.253 101 W CA 0.232 57.578 57.345 0.003 0.000 1.274 101 W CB -0.540 28.922 29.460 0.003 0.000 1.114 101 W HN 0.407 nan 8.180 nan 0.000 0.596 102 D N 1.347 121.820 120.400 0.122 0.000 2.103 102 D HA -0.231 4.409 4.640 0.000 0.000 0.190 102 D C 1.858 178.211 176.300 0.089 0.000 0.997 102 D CA 2.663 56.763 54.000 0.168 0.000 0.833 102 D CB -0.473 40.346 40.800 0.033 0.000 0.961 102 D HN 0.307 nan 8.370 nan 0.000 0.447 103 Q N 0.292 120.104 119.800 0.021 0.000 2.364 103 Q HA -0.062 4.278 4.340 0.000 0.000 0.209 103 Q C 2.106 178.133 176.000 0.044 0.000 0.977 103 Q CA 0.334 56.148 55.803 0.019 0.000 0.885 103 Q CB -0.343 28.389 28.738 -0.010 0.000 0.941 103 Q HN 0.203 nan 8.270 nan 0.000 0.464 104 V N 0.191 120.150 119.914 0.074 0.000 3.141 104 V HA -0.126 3.994 4.120 0.000 0.000 0.265 104 V C 1.801 177.945 176.094 0.084 0.000 1.126 104 V CA 0.931 63.283 62.300 0.086 0.000 1.141 104 V CB -0.603 31.296 31.823 0.126 0.000 0.743 104 V HN 0.336 nan 8.190 nan 0.000 0.492 105 L N 0.771 122.049 121.223 0.092 0.000 2.044 105 L HA -0.157 4.183 4.340 0.000 0.000 0.205 105 L C 2.778 179.680 176.870 0.052 0.000 1.075 105 L CA 2.061 56.946 54.840 0.075 0.000 0.747 105 L CB -0.707 41.401 42.059 0.083 0.000 0.903 105 L HN 0.488 nan 8.230 nan 0.000 0.435 106 E N 0.802 121.030 120.200 0.047 0.000 2.150 106 E HA -0.201 4.149 4.350 0.000 0.000 0.193 106 E C 2.171 178.793 176.600 0.036 0.000 0.985 106 E CA 1.116 57.538 56.400 0.037 0.000 0.814 106 E CB -0.399 29.320 29.700 0.033 0.000 0.752 106 E HN 0.478 nan 8.360 nan 0.000 0.466 107 I N 2.186 122.780 120.570 0.039 0.000 2.087 107 I HA -0.315 3.855 4.170 0.000 0.000 0.240 107 I C 2.631 178.769 176.117 0.036 0.000 1.054 107 I CA 1.634 62.957 61.300 0.038 0.000 1.311 107 I CB -0.498 37.527 38.000 0.041 0.000 1.024 107 I HN 0.218 nan 8.210 nan 0.000 0.402 108 A N -0.292 122.550 122.820 0.037 0.000 2.239 108 A HA -0.133 4.188 4.320 0.000 0.000 0.209 108 A C 1.997 179.599 177.584 0.030 0.000 1.171 108 A CA 1.003 53.059 52.037 0.032 0.000 0.768 108 A CB -0.312 18.707 19.000 0.032 0.000 0.790 108 A HN 0.226 nan 8.150 nan 0.000 0.478 109 K N -1.240 119.178 120.400 0.031 0.000 2.374 109 K HA 0.156 4.476 4.320 0.000 0.000 0.196 109 K C 1.044 177.661 176.600 0.028 0.000 1.023 109 K CA 1.204 57.508 56.287 0.028 0.000 1.103 109 K CB 0.068 32.586 32.500 0.029 0.000 0.848 109 K HN 0.279 nan 8.250 nan 0.000 0.528 110 T N -0.915 113.657 114.554 0.030 0.000 3.028 110 T HA 0.154 4.505 4.350 0.000 0.000 0.250 110 T C 0.860 175.579 174.700 0.032 0.000 0.979 110 T CA -0.063 62.056 62.100 0.031 0.000 1.004 110 T CB 0.326 69.214 68.868 0.033 0.000 1.120 110 T HN 0.024 nan 8.240 nan 0.000 0.482 111 K N 2.228 122.647 120.400 0.032 0.000 2.487 111 K HA 0.143 4.463 4.320 0.000 0.000 0.192 111 K C 2.091 178.708 176.600 0.028 0.000 1.027 111 K CA 0.231 56.537 56.287 0.031 0.000 1.054 111 K CB -0.202 32.317 32.500 0.031 0.000 0.824 111 K HN 0.516 nan 8.250 nan 0.000 0.510 112 M N 0.697 120.313 119.600 0.027 0.000 2.082 112 M HA -0.121 4.359 4.480 0.000 0.000 0.258 112 M C -0.963 175.351 176.300 0.023 0.000 1.071 112 M CA 1.699 57.013 55.300 0.024 0.000 1.103 112 M CB -2.276 30.337 32.600 0.023 0.000 1.307 112 M HN -0.183 nan 8.290 nan 0.000 0.409 113 P HA -0.035 nan 4.420 nan 0.000 0.250 113 P C -0.079 177.236 177.300 0.025 0.000 1.239 113 P CA 1.027 64.142 63.100 0.025 0.000 0.756 113 P CB -0.082 31.635 31.700 0.029 0.000 1.013 114 D N -1.334 119.080 120.400 0.024 0.000 3.084 114 D HA 0.096 4.736 4.640 0.000 0.000 0.294 114 D C 0.763 177.074 176.300 0.020 0.000 1.165 114 D CA 0.127 54.140 54.000 0.023 0.000 1.008 114 D CB -0.291 40.524 40.800 0.025 0.000 1.266 114 D HN 0.108 nan 8.370 nan 0.000 0.449 115 L N 3.833 125.068 121.223 0.020 0.000 2.584 115 L HA 0.055 4.395 4.340 0.000 0.000 0.272 115 L C 1.395 178.274 176.870 0.016 0.000 1.195 115 L CA 0.013 54.864 54.840 0.018 0.000 0.920 115 L CB 0.041 42.111 42.059 0.019 0.000 1.173 115 L HN 0.133 nan 8.230 nan 0.000 0.489 116 N N 2.379 121.088 118.700 0.014 0.000 2.184 116 N HA 0.074 4.814 4.740 0.000 0.000 0.206 116 N C 0.558 176.074 175.510 0.010 0.000 1.151 116 N CA 0.015 53.072 53.050 0.012 0.000 0.878 116 N CB 0.347 38.841 38.487 0.011 0.000 1.014 116 N HN 0.609 nan 8.380 nan 0.000 0.512 117 A N 0.865 123.691 122.820 0.011 0.000 2.532 117 A HA 0.394 4.714 4.320 0.000 0.000 0.248 117 A C 1.286 178.875 177.584 0.008 0.000 1.118 117 A CA 0.562 52.605 52.037 0.009 0.000 0.805 117 A CB -0.734 18.272 19.000 0.010 0.000 1.068 117 A HN 0.360 nan 8.150 nan 0.000 0.518 118 G N -0.836 107.967 108.800 0.006 0.000 2.572 118 G HA2 0.316 4.276 3.960 0.000 0.000 0.144 118 G HA3 0.316 4.276 3.960 0.000 0.000 0.144 118 G C 0.503 175.405 174.900 0.004 0.000 1.747 118 G CA 0.709 45.811 45.100 0.004 0.000 1.007 118 G HN 0.896 nan 8.290 nan 0.000 0.452 119 S N -1.213 114.488 115.700 0.002 0.000 2.462 119 S HA 0.427 4.897 4.470 0.000 0.000 0.294 119 S C 1.277 175.877 174.600 -0.000 0.000 1.144 119 S CA -0.120 58.081 58.200 0.001 0.000 1.088 119 S CB 1.312 64.511 63.200 -0.002 0.000 1.009 119 S HN 0.667 nan 8.310 nan 0.000 0.484 120 V N 4.470 124.385 119.914 0.001 0.000 0.776 120 V HA -0.445 3.675 4.120 0.000 0.000 0.095 120 V C 2.133 178.228 176.094 0.001 0.000 1.188 120 V CA 2.692 64.992 62.300 0.001 0.000 3.125 120 V CB -1.921 29.899 31.823 -0.006 0.000 0.481 120 V HN 0.883 nan 8.190 nan 0.000 0.399 121 E N 0.764 120.960 120.200 -0.006 0.000 2.108 121 E HA -0.255 4.095 4.350 0.000 0.000 0.203 121 E C 2.122 178.723 176.600 0.002 0.000 1.022 121 E CA 2.055 58.451 56.400 -0.006 0.000 0.823 121 E CB -0.876 28.818 29.700 -0.011 0.000 0.744 121 E HN 0.852 nan 8.360 nan 0.000 0.456 122 A N 1.236 124.057 122.820 0.002 0.000 1.870 122 A HA -0.281 4.039 4.320 0.000 0.000 0.219 122 A C 2.348 179.938 177.584 0.010 0.000 1.286 122 A CA 3.008 55.048 52.037 0.005 0.000 0.682 122 A CB -1.381 17.622 19.000 0.005 0.000 0.844 122 A HN 0.387 nan 8.150 nan 0.000 0.460 123 A N -1.315 121.512 122.820 0.012 0.000 2.235 123 A HA 0.437 4.757 4.320 0.000 0.000 0.208 123 A C 2.105 179.702 177.584 0.021 0.000 1.172 123 A CA 1.430 53.477 52.037 0.017 0.000 0.786 123 A CB -0.745 18.266 19.000 0.018 0.000 0.804 123 A HN 1.195 nan 8.150 nan 0.000 0.479 124 A N 0.277 123.108 122.820 0.018 0.000 2.016 124 A HA -0.039 4.281 4.320 0.000 0.000 0.217 124 A C 1.625 179.225 177.584 0.027 0.000 1.162 124 A CA 1.185 53.236 52.037 0.024 0.000 0.662 124 A CB -0.190 18.817 19.000 0.012 0.000 0.812 124 A HN 0.516 nan 8.150 nan 0.000 0.450 125 N N -1.110 117.602 118.700 0.020 0.000 2.254 125 N HA -0.000 4.740 4.740 0.000 0.000 0.190 125 N C 1.152 176.674 175.510 0.021 0.000 1.107 125 N CA 0.902 53.965 53.050 0.021 0.000 0.869 125 N CB 0.032 38.528 38.487 0.014 0.000 0.983 125 N HN 0.316 nan 8.380 nan 0.000 0.487 126 T N 0.926 115.493 114.554 0.020 0.000 2.732 126 T HA -0.012 4.338 4.350 0.000 0.000 0.261 126 T C 2.071 176.785 174.700 0.022 0.000 1.040 126 T CA 0.834 62.946 62.100 0.019 0.000 1.145 126 T CB -0.065 68.814 68.868 0.018 0.000 0.866 126 T HN -0.080 nan 8.240 nan 0.000 0.427 127 V N 1.805 121.735 119.914 0.027 0.000 2.867 127 V HA -0.104 4.016 4.120 0.000 0.000 0.260 127 V C 2.646 178.759 176.094 0.031 0.000 1.099 127 V CA 1.175 63.492 62.300 0.030 0.000 1.122 127 V CB -1.254 30.590 31.823 0.035 0.000 0.708 127 V HN 0.487 nan 8.190 nan 0.000 0.490 128 A N 1.037 123.876 122.820 0.031 0.000 1.835 128 A HA -0.113 4.207 4.320 0.000 0.000 0.215 128 A C 2.508 180.107 177.584 0.026 0.000 1.199 128 A CA 1.965 54.021 52.037 0.032 0.000 0.615 128 A CB -1.447 17.572 19.000 0.032 0.000 0.838 128 A HN 0.491 nan 8.150 nan 0.000 0.444 129 G N -1.239 107.575 108.800 0.022 0.000 2.503 129 G HA2 -0.227 3.733 3.960 0.000 0.000 0.221 129 G HA3 -0.227 3.733 3.960 0.000 0.000 0.221 129 G C 1.553 176.463 174.900 0.018 0.000 1.131 129 G CA 1.871 46.982 45.100 0.018 0.000 0.756 129 G HN 0.470 nan 8.290 nan 0.000 0.572 130 T N 1.636 116.202 114.554 0.020 0.000 2.614 130 T HA 0.034 4.384 4.350 0.000 0.000 0.263 130 T C 2.867 177.579 174.700 0.020 0.000 1.055 130 T CA 1.747 63.858 62.100 0.020 0.000 1.162 130 T CB -0.617 68.264 68.868 0.022 0.000 0.863 130 T HN 0.390 nan 8.240 nan 0.000 0.414 131 A N 1.779 124.612 122.820 0.022 0.000 1.917 131 A HA -0.224 4.096 4.320 0.000 0.000 0.219 131 A C 2.259 179.854 177.584 0.018 0.000 1.182 131 A CA 2.304 54.353 52.037 0.021 0.000 0.633 131 A CB -0.775 18.240 19.000 0.025 0.000 0.819 131 A HN 0.465 nan 8.150 nan 0.000 0.448 132 R N -0.428 120.083 120.500 0.019 0.000 2.122 132 R HA -0.158 4.182 4.340 0.000 0.000 0.236 132 R C 2.023 178.332 176.300 0.014 0.000 1.129 132 R CA 2.218 58.328 56.100 0.017 0.000 0.925 132 R CB -0.479 29.831 30.300 0.017 0.000 0.850 132 R HN 0.439 nan 8.270 nan 0.000 0.431 133 S N -0.127 115.581 115.700 0.014 0.000 2.603 133 S HA 0.012 4.482 4.470 0.000 0.000 0.220 133 S C 1.346 175.953 174.600 0.012 0.000 0.967 133 S CA 0.369 58.576 58.200 0.012 0.000 0.920 133 S CB 0.090 63.297 63.200 0.011 0.000 0.773 133 S HN 0.379 nan 8.310 nan 0.000 0.529 134 M N 1.225 120.833 119.600 0.013 0.000 2.134 134 M HA 0.127 4.607 4.480 0.000 0.000 0.262 134 M C 0.904 177.210 176.300 0.011 0.000 1.076 134 M CA 1.720 57.028 55.300 0.013 0.000 1.143 134 M CB 0.218 32.828 32.600 0.016 0.000 1.346 134 M HN 0.314 nan 8.290 nan 0.000 0.421 135 G N 1.013 109.818 108.800 0.009 0.000 2.556 135 G HA2 0.279 4.239 3.960 0.000 0.000 0.231 135 G HA3 0.279 4.239 3.960 0.000 0.000 0.231 135 G C -0.945 173.958 174.900 0.004 0.000 1.687 135 G CA -0.293 44.810 45.100 0.007 0.000 0.917 135 G HN 0.812 nan 8.290 nan 0.000 0.492 136 V N -2.625 117.292 119.914 0.006 0.000 3.178 136 V HA 0.953 5.073 4.120 0.000 0.000 0.302 136 V C 0.093 176.191 176.094 0.006 0.000 1.262 136 V CA -0.437 61.865 62.300 0.003 0.000 1.030 136 V CB 1.439 33.262 31.823 0.001 0.000 1.074 136 V HN 0.889 nan 8.190 nan 0.000 0.438 137 T N -0.384 114.172 114.554 0.003 0.000 2.928 137 T HA 0.731 5.081 4.350 0.000 0.000 0.284 137 T C -0.222 174.488 174.700 0.016 0.000 1.008 137 T CA -0.713 61.392 62.100 0.009 0.000 1.057 137 T CB 1.651 70.523 68.868 0.005 0.000 1.018 137 T HN 0.905 nan 8.240 nan 0.000 0.493 138 V N 2.364 122.296 119.914 0.031 0.000 2.368 138 V HA 0.265 4.385 4.120 0.000 0.000 0.266 138 V C 0.707 176.844 176.094 0.072 0.000 1.045 138 V CA -0.677 61.657 62.300 0.056 0.000 0.899 138 V CB 0.410 32.273 31.823 0.067 0.000 1.006 138 V HN 0.969 nan 8.190 nan 0.000 0.470 139 E N 4.199 124.441 120.200 0.069 0.000 2.383 139 E HA 0.459 4.809 4.350 0.000 0.000 0.264 139 E C 0.803 177.562 176.600 0.265 0.000 1.050 139 E CA 0.562 57.006 56.400 0.073 0.000 0.896 139 E CB 1.037 30.682 29.700 -0.092 0.000 0.982 139 E HN 0.995 nan 8.360 nan 0.000 0.424 140 G N 1.547 110.517 108.800 0.283 0.000 2.791 140 G HA2 0.055 4.015 3.960 0.000 0.000 0.256 140 G HA3 0.055 4.015 3.960 0.000 0.000 0.256 140 G C 0.357 175.393 174.900 0.227 0.000 1.380 140 G CA -0.235 45.104 45.100 0.398 0.000 0.904 140 G HN 1.279 nan 8.290 nan 0.000 0.563 141 G N -1.735 107.130 108.800 0.107 0.000 2.339 141 G HA2 0.561 4.521 3.960 0.000 0.000 0.275 141 G HA3 0.561 4.521 3.960 0.000 0.000 0.275 141 G C -2.852 172.042 174.900 -0.009 0.000 1.323 141 G CA 0.143 45.258 45.100 0.025 0.000 0.927 141 G HN 1.288 nan 8.290 nan 0.000 0.486 142 P HA 0.142 nan 4.420 nan 0.000 0.261 142 P C 0.631 177.926 177.300 -0.008 0.000 1.158 142 P CA 1.060 64.151 63.100 -0.016 0.000 0.758 142 P CB 0.076 31.772 31.700 -0.007 0.000 0.763 143 N N 0.675 119.365 118.700 -0.016 0.000 1.275 143 N HA -0.264 4.476 4.740 0.000 0.000 0.130 143 N C 0.218 175.726 175.510 -0.004 0.000 0.862 143 N CA 1.361 54.406 53.050 -0.009 0.000 0.908 143 N CB -1.361 37.124 38.487 -0.002 0.000 1.078 143 N HN 0.857 nan 8.380 nan 0.000 0.600 144 A N 0.000 122.823 122.820 0.004 0.000 2.254 144 A HA 0.000 4.320 4.320 0.000 0.000 0.244 144 A CA 0.000 52.045 52.037 0.013 0.000 0.836 144 A CB 0.000 19.015 19.000 0.026 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486