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 3ifj_1_B DATA FIRST_RESID 1 DATA SEQUENCE CLAEGTRIFD PVTGTTHRIE DVVDGRKPIH VVAAAKDGTL HARPVVSWFD DATA SEQUENCE QGTRDVIGLR IAGGAIVWAT PDHKVLTEYG WRAAGELRKG DRVAVRDVET DATA SEQUENCE GEXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXLRYSVIR EVLPTRRART YDLEVEELHT LVAEGVVVH 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.046 174.990 0.093 0.000 1.270 1 C CA 0.000 59.168 59.018 0.250 0.000 1.963 1 C CB 0.000 27.814 27.740 0.123 0.000 2.134 2 L N 2.342 123.604 121.223 0.064 0.000 2.322 2 L HA 0.736 5.079 4.340 0.005 0.000 0.279 2 L C 0.791 177.761 176.870 0.167 0.000 1.036 2 L CA -0.221 54.642 54.840 0.039 0.000 0.807 2 L CB 1.279 43.352 42.059 0.022 0.000 1.226 2 L HN 0.918 nan 8.230 nan 0.000 0.433 3 A N 2.004 124.928 122.820 0.175 0.000 2.425 3 A HA 0.115 4.438 4.320 0.005 0.000 0.242 3 A C 0.244 177.952 177.584 0.207 0.000 1.077 3 A CA -0.233 51.911 52.037 0.180 0.000 0.781 3 A CB 0.187 19.279 19.000 0.153 0.000 1.020 3 A HN 0.818 nan 8.150 nan 0.000 0.494 4 E N 0.516 120.852 120.200 0.227 0.000 2.442 4 E HA 0.281 4.634 4.350 0.005 0.000 0.262 4 E C 1.161 177.805 176.600 0.073 0.000 1.004 4 E CA 0.906 57.431 56.400 0.208 0.000 0.928 4 E CB 0.010 29.839 29.700 0.215 0.000 0.937 4 E HN 1.582 nan 8.360 nan 0.000 0.446 5 G N 3.141 111.962 108.800 0.035 0.000 2.213 5 G HA2 -0.261 3.702 3.960 0.005 0.000 0.236 5 G HA3 -0.261 3.702 3.960 0.005 0.000 0.236 5 G C 0.335 175.273 174.900 0.064 0.000 0.991 5 G CA 0.212 45.329 45.100 0.029 0.000 0.629 5 G HN 0.654 nan 8.290 nan 0.000 0.517 6 T N 2.555 117.164 114.554 0.091 0.000 2.831 6 T HA 0.368 4.721 4.350 0.005 0.000 0.291 6 T C 0.803 175.563 174.700 0.099 0.000 0.981 6 T CA 0.329 62.499 62.100 0.116 0.000 1.174 6 T CB 0.413 69.355 68.868 0.123 0.000 0.929 6 T HN 0.431 nan 8.240 nan 0.000 0.532 7 R N 3.144 123.709 120.500 0.108 0.000 2.297 7 R HA 0.527 4.870 4.340 0.005 0.000 0.308 7 R C -0.216 176.169 176.300 0.141 0.000 1.029 7 R CA -0.368 55.801 56.100 0.115 0.000 0.929 7 R CB 0.844 31.206 30.300 0.103 0.000 1.046 7 R HN 0.576 nan 8.270 nan 0.000 0.461 8 I N 3.508 124.180 120.570 0.170 0.000 2.418 8 I HA 0.221 4.394 4.170 0.005 0.000 0.287 8 I C -0.733 175.542 176.117 0.265 0.000 1.008 8 I CA -0.875 60.541 61.300 0.193 0.000 1.104 8 I CB 1.442 39.529 38.000 0.146 0.000 1.264 8 I HN 0.447 nan 8.210 nan 0.000 0.438 9 F N 6.289 126.303 119.950 0.107 0.000 2.420 9 F HA 0.285 4.815 4.527 0.004 0.000 0.352 9 F C 0.234 176.111 175.800 0.128 0.000 1.108 9 F CA -0.369 57.695 58.000 0.106 0.000 1.162 9 F CB 0.664 39.705 39.000 0.069 0.000 1.118 9 F HN 0.377 nan 8.300 nan 0.000 0.510 10 D N 8.783 128.857 120.400 -0.543 0.000 2.396 10 D HA 0.233 4.876 4.640 0.005 0.000 0.225 10 D C -1.879 173.868 176.300 -0.922 0.000 1.121 10 D CA -2.407 51.334 54.000 -0.431 0.000 0.853 10 D CB 1.668 42.412 40.800 -0.094 0.000 1.043 10 D HN 0.315 nan 8.370 nan 0.000 0.500 11 P HA -0.078 nan 4.420 nan 0.000 0.230 11 P C 1.243 178.422 177.300 -0.201 0.000 1.158 11 P CA 0.224 63.102 63.100 -0.370 0.000 0.769 11 P CB 0.758 32.459 31.700 0.001 0.000 0.807 12 V N 0.586 120.370 119.914 -0.216 0.000 2.599 12 V HA -0.081 4.042 4.120 0.005 0.000 0.245 12 V C 2.707 178.712 176.094 -0.149 0.000 1.046 12 V CA 2.447 64.624 62.300 -0.206 0.000 1.065 12 V CB -1.283 30.303 31.823 -0.396 0.000 0.703 12 V HN 0.300 nan 8.190 nan 0.000 0.464 13 T N -3.648 110.820 114.554 -0.144 0.000 3.023 13 T HA 0.319 4.672 4.350 0.005 0.000 0.249 13 T C 1.637 176.288 174.700 -0.081 0.000 1.050 13 T CA 1.072 63.124 62.100 -0.080 0.000 1.088 13 T CB 0.836 69.694 68.868 -0.017 0.000 0.946 13 T HN 0.877 nan 8.240 nan 0.000 0.480 14 G N 1.133 109.816 108.800 -0.196 0.000 2.176 14 G HA2 -0.225 3.738 3.960 0.005 0.000 0.253 14 G HA3 -0.225 3.738 3.960 0.005 0.000 0.253 14 G C 0.187 175.100 174.900 0.022 0.000 0.979 14 G CA 0.223 45.290 45.100 -0.055 0.000 0.641 14 G HN 0.755 nan 8.290 nan 0.000 0.530 15 T N 1.782 116.279 114.554 -0.096 0.000 2.856 15 T HA 0.546 4.899 4.350 0.005 0.000 0.292 15 T C 0.287 174.939 174.700 -0.080 0.000 0.980 15 T CA 0.510 62.554 62.100 -0.092 0.000 1.091 15 T CB 1.595 70.355 68.868 -0.180 0.000 0.936 15 T HN 0.171 nan 8.240 nan 0.000 0.503 16 T N 4.388 118.920 114.554 -0.037 0.000 2.767 16 T HA 0.336 4.689 4.350 0.005 0.000 0.284 16 T C -0.255 174.375 174.700 -0.116 0.000 0.973 16 T CA -0.591 61.555 62.100 0.077 0.000 0.996 16 T CB 0.286 69.248 68.868 0.157 0.000 0.927 16 T HN 0.504 nan 8.240 nan 0.000 0.456 17 H N 2.019 121.130 119.070 0.069 0.000 2.616 17 H HA 0.464 5.023 4.556 0.005 0.000 0.353 17 H C 0.089 175.438 175.328 0.034 0.000 1.170 17 H CA -0.844 55.228 56.048 0.039 0.000 1.212 17 H CB 1.713 31.493 29.762 0.030 0.000 1.653 17 H HN 0.306 nan 8.280 nan 0.000 0.537 18 R N 1.385 121.965 120.500 0.133 0.000 2.312 18 R HA 0.143 4.486 4.340 0.005 0.000 0.311 18 R C 1.430 177.740 176.300 0.016 0.000 1.004 18 R CA -0.369 55.765 56.100 0.057 0.000 0.902 18 R CB 1.651 31.959 30.300 0.013 0.000 1.073 18 R HN 0.603 nan 8.270 nan 0.000 0.457 19 I N 2.978 123.540 120.570 -0.012 0.000 2.248 19 I HA -0.337 3.836 4.170 0.005 0.000 0.248 19 I C 2.325 178.249 176.117 -0.322 0.000 1.107 19 I CA 1.693 62.950 61.300 -0.073 0.000 1.373 19 I CB 0.083 38.086 38.000 0.005 0.000 1.055 19 I HN 0.714 nan 8.210 nan 0.000 0.418 20 E N 0.300 120.165 120.200 -0.558 0.000 2.153 20 E HA -0.277 4.076 4.350 0.005 0.000 0.194 20 E C 1.293 177.660 176.600 -0.390 0.000 0.988 20 E CA 1.577 57.409 56.400 -0.947 0.000 0.811 20 E CB -0.623 28.672 29.700 -0.676 0.000 0.746 20 E HN 0.545 nan 8.360 nan 0.000 0.466 21 D N 1.107 121.396 120.400 -0.185 0.000 2.149 21 D HA -0.054 4.589 4.640 0.005 0.000 0.201 21 D C 2.264 178.530 176.300 -0.057 0.000 0.972 21 D CA 0.979 54.933 54.000 -0.076 0.000 0.835 21 D CB -0.041 40.759 40.800 0.000 0.000 0.966 21 D HN 0.104 nan 8.370 nan 0.000 0.476 22 V N 0.843 120.734 119.914 -0.038 0.000 2.343 22 V HA -0.184 3.939 4.120 0.005 0.000 0.247 22 V C 2.613 178.728 176.094 0.035 0.000 1.051 22 V CA 1.019 63.319 62.300 -0.001 0.000 1.036 22 V CB -0.359 31.485 31.823 0.035 0.000 0.654 22 V HN 0.049 nan 8.190 nan 0.000 0.451 23 V N -0.095 119.840 119.914 0.035 0.000 2.346 23 V HA -0.182 3.941 4.120 0.005 0.000 0.244 23 V C 2.288 178.353 176.094 -0.047 0.000 1.037 23 V CA 1.955 64.317 62.300 0.104 0.000 1.029 23 V CB -0.637 31.333 31.823 0.245 0.000 0.663 23 V HN 0.502 nan 8.190 nan 0.000 0.454 24 D N 1.002 121.370 120.400 -0.053 0.000 2.133 24 D HA -0.132 4.511 4.640 0.005 0.000 0.195 24 D C 1.958 178.181 176.300 -0.128 0.000 0.997 24 D CA 1.808 55.776 54.000 -0.053 0.000 0.840 24 D CB -0.377 40.401 40.800 -0.037 0.000 0.947 24 D HN 0.505 nan 8.370 nan 0.000 0.452 25 G N -0.780 107.922 108.800 -0.165 0.000 3.284 25 G HA2 0.005 3.968 3.960 0.005 0.000 0.236 25 G HA3 0.005 3.968 3.960 0.005 0.000 0.236 25 G C 0.271 174.944 174.900 -0.378 0.000 1.158 25 G CA -0.402 44.574 45.100 -0.207 0.000 0.774 25 G HN -0.034 nan 8.290 nan 0.000 0.545 26 R N 0.166 120.291 120.500 -0.626 0.000 3.225 26 R HA -0.158 4.185 4.340 0.005 0.000 0.245 26 R C 0.003 175.718 176.300 -0.975 0.000 0.928 26 R CA 0.397 55.653 56.100 -1.406 0.000 0.632 26 R CB -1.918 27.648 30.300 -1.223 0.000 1.038 26 R HN 0.477 nan 8.270 nan 0.000 0.461 27 K N 1.389 121.545 120.400 -0.406 0.000 2.349 27 K HA 0.127 4.450 4.320 0.005 0.000 0.288 27 K C -1.835 174.901 176.600 0.227 0.000 1.058 27 K CA -1.346 54.896 56.287 -0.075 0.000 0.953 27 K CB 0.811 33.267 32.500 -0.074 0.000 0.997 27 K HN 0.048 nan 8.250 nan 0.000 0.477 28 P HA 0.044 nan 4.420 nan 0.000 0.225 28 P C -0.213 177.121 177.300 0.056 0.000 1.813 28 P CA -0.116 63.115 63.100 0.217 0.000 1.013 28 P CB -0.488 31.307 31.700 0.159 0.000 1.961 29 I N -0.999 119.574 120.570 0.005 0.000 3.244 29 I HA 0.473 4.646 4.170 0.005 0.000 0.314 29 I C -0.164 175.884 176.117 -0.115 0.000 1.043 29 I CA -0.839 60.433 61.300 -0.047 0.000 1.099 29 I CB 0.494 38.363 38.000 -0.217 0.000 1.449 29 I HN 0.016 nan 8.210 nan 0.000 0.625 30 H N 0.198 119.225 119.070 -0.072 0.000 2.679 30 H HA 0.770 5.329 4.556 0.005 0.000 0.367 30 H C -0.524 174.762 175.328 -0.069 0.000 1.162 30 H CA -0.387 55.623 56.048 -0.064 0.000 1.181 30 H CB 2.025 31.752 29.762 -0.058 0.000 1.693 30 H HN 0.639 nan 8.280 nan 0.000 0.538 31 V N -0.768 119.184 119.914 0.064 0.000 3.167 31 V HA 0.632 4.755 4.120 0.005 0.000 0.310 31 V C -0.852 175.295 176.094 0.087 0.000 1.207 31 V CA -1.011 61.322 62.300 0.054 0.000 1.059 31 V CB 1.826 33.671 31.823 0.036 0.000 1.079 31 V HN 0.466 nan 8.190 nan 0.000 0.446 32 V N 1.650 121.636 119.914 0.120 0.000 2.432 32 V HA 0.816 4.939 4.120 0.005 0.000 0.275 32 V C 0.596 176.762 176.094 0.121 0.000 1.043 32 V CA 0.601 62.984 62.300 0.138 0.000 0.925 32 V CB 0.722 32.653 31.823 0.179 0.000 0.985 32 V HN 1.433 nan 8.190 nan 0.000 0.466 33 A N 4.215 127.110 122.820 0.125 0.000 2.401 33 A HA 0.932 5.255 4.320 0.005 0.000 0.310 33 A C -0.231 177.443 177.584 0.150 0.000 1.075 33 A CA -0.470 51.636 52.037 0.114 0.000 0.746 33 A CB 1.696 20.734 19.000 0.063 0.000 1.277 33 A HN 1.199 nan 8.150 nan 0.000 0.425 34 A N 0.918 123.824 122.820 0.144 0.000 2.290 34 A HA 0.724 5.047 4.320 0.005 0.000 0.310 34 A C 0.572 178.235 177.584 0.132 0.000 1.202 34 A CA 0.238 52.365 52.037 0.151 0.000 0.837 34 A CB 0.233 19.309 19.000 0.128 0.000 1.139 34 A HN 2.112 nan 8.150 nan 0.000 0.509 35 A N 1.808 124.705 122.820 0.127 0.000 2.240 35 A HA 0.467 4.790 4.320 0.005 0.000 0.292 35 A C 1.443 179.071 177.584 0.072 0.000 1.121 35 A CA 0.032 52.088 52.037 0.032 0.000 0.851 35 A CB 0.224 19.180 19.000 -0.074 0.000 1.167 35 A HN 0.947 nan 8.150 nan 0.000 0.503 36 K N -0.421 120.011 120.400 0.053 0.000 2.103 36 K HA -0.198 4.125 4.320 0.005 0.000 0.207 36 K C 0.669 177.304 176.600 0.058 0.000 1.048 36 K CA 2.045 58.375 56.287 0.071 0.000 0.930 36 K CB -0.195 32.339 32.500 0.055 0.000 0.716 36 K HN 0.826 nan 8.250 nan 0.000 0.444 37 D N -1.615 118.816 120.400 0.053 0.000 2.328 37 D HA 0.050 4.693 4.640 0.005 0.000 0.226 37 D C 1.001 177.318 176.300 0.030 0.000 1.066 37 D CA 0.748 54.773 54.000 0.041 0.000 0.861 37 D CB 0.247 41.074 40.800 0.045 0.000 0.912 37 D HN 0.400 nan 8.370 nan 0.000 0.521 38 G N 0.130 108.952 108.800 0.036 0.000 2.199 38 G HA2 -0.288 3.675 3.960 0.005 0.000 0.254 38 G HA3 -0.288 3.675 3.960 0.005 0.000 0.254 38 G C 0.552 175.471 174.900 0.031 0.000 0.982 38 G CA 0.490 45.595 45.100 0.007 0.000 0.632 38 G HN 0.769 nan 8.290 nan 0.000 0.529 39 T N -0.288 114.318 114.554 0.086 0.000 2.868 39 T HA 0.662 5.015 4.350 0.005 0.000 0.292 39 T C 0.432 175.223 174.700 0.151 0.000 1.028 39 T CA -0.507 61.640 62.100 0.080 0.000 1.059 39 T CB 1.888 70.813 68.868 0.095 0.000 0.991 39 T HN 0.541 nan 8.240 nan 0.000 0.531 40 L N 2.494 123.726 121.223 0.014 0.000 2.317 40 L HA 0.540 4.883 4.340 0.005 0.000 0.281 40 L C 0.416 177.231 176.870 -0.092 0.000 1.024 40 L CA -0.963 53.920 54.840 0.071 0.000 0.810 40 L CB 1.032 43.112 42.059 0.035 0.000 1.240 40 L HN 0.741 nan 8.230 nan 0.000 0.427 41 H N 1.071 120.166 119.070 0.042 0.000 2.946 41 H HA 0.559 5.118 4.556 0.005 0.000 0.365 41 H C -0.793 174.565 175.328 0.050 0.000 1.197 41 H CA -0.982 55.090 56.048 0.040 0.000 1.131 41 H CB 2.360 32.141 29.762 0.032 0.000 1.849 41 H HN 0.664 nan 8.280 nan 0.000 0.555 42 A N 2.243 125.169 122.820 0.177 0.000 2.289 42 A HA 0.525 4.848 4.320 0.005 0.000 0.298 42 A C 0.017 177.703 177.584 0.170 0.000 1.208 42 A CA -0.533 51.589 52.037 0.142 0.000 0.845 42 A CB 0.308 19.358 19.000 0.083 0.000 1.125 42 A HN 0.465 nan 8.150 nan 0.000 0.517 43 R N 2.103 122.690 120.500 0.144 0.000 2.771 43 R HA 0.596 4.939 4.340 0.005 0.000 0.274 43 R C -3.157 173.104 176.300 -0.065 0.000 0.987 43 R CA -1.999 54.139 56.100 0.064 0.000 0.908 43 R CB 2.347 32.636 30.300 -0.018 0.000 1.213 43 R HN 0.553 nan 8.270 nan 0.000 0.468 44 P HA 0.223 nan 4.420 nan 0.000 0.284 44 P C -0.360 176.723 177.300 -0.361 0.000 1.258 44 P CA -0.466 62.298 63.100 -0.561 0.000 0.824 44 P CB 1.208 32.588 31.700 -0.533 0.000 1.038 45 V N 3.293 122.987 119.914 -0.366 0.000 2.498 45 V HA 0.073 4.196 4.120 0.005 0.000 0.279 45 V C 1.562 177.336 176.094 -0.534 0.000 1.048 45 V CA 0.129 62.183 62.300 -0.409 0.000 0.967 45 V CB 1.202 32.800 31.823 -0.375 0.000 0.988 45 V HN 0.517 nan 8.190 nan 0.000 0.473 46 V N 1.094 120.632 119.914 -0.626 0.000 3.502 46 V HA 0.460 4.583 4.120 0.005 0.000 0.288 46 V C 0.427 176.004 176.094 -0.862 0.000 1.461 46 V CA 0.113 62.055 62.300 -0.598 0.000 1.029 46 V CB 0.391 32.034 31.823 -0.300 0.000 0.843 46 V HN 0.667 nan 8.190 nan 0.000 0.438 47 S N 0.104 115.163 115.700 -1.068 0.000 2.541 47 S HA 0.733 5.206 4.470 0.005 0.000 0.271 47 S C -1.659 172.447 174.600 -0.824 0.000 1.133 47 S CA -0.547 57.198 58.200 -0.758 0.000 0.876 47 S CB 1.812 64.941 63.200 -0.118 0.000 1.105 47 S HN 0.475 nan 8.310 nan 0.000 0.470 48 W N 1.567 122.687 121.300 -0.299 0.000 2.883 48 W HA 0.615 5.278 4.660 0.007 0.000 0.335 48 W C -1.863 174.368 176.519 -0.480 0.000 1.083 48 W CA -0.741 56.494 57.345 -0.183 0.000 1.233 48 W CB 1.355 30.742 29.460 -0.122 0.000 1.412 48 W HN 0.511 nan 8.180 nan 0.000 0.490 49 F N 1.459 121.579 119.950 0.284 0.000 2.547 49 F HA 0.162 4.693 4.527 0.005 0.000 0.316 49 F C 0.065 175.988 175.800 0.205 0.000 1.121 49 F CA -0.837 57.282 58.000 0.199 0.000 0.911 49 F CB 1.637 40.709 39.000 0.121 0.000 1.179 49 F HN 0.053 nan 8.300 nan 0.000 0.443 50 D N 3.021 123.579 120.400 0.262 0.000 2.454 50 D HA 0.137 4.780 4.640 0.005 0.000 0.225 50 D C 0.277 176.564 176.300 -0.021 0.000 1.081 50 D CA -0.133 53.903 54.000 0.060 0.000 0.864 50 D CB 1.111 41.966 40.800 0.092 0.000 1.040 50 D HN 0.487 nan 8.370 nan 0.000 0.517 51 Q N 2.268 121.996 119.800 -0.120 0.000 2.444 51 Q HA 0.216 4.559 4.340 0.005 0.000 0.206 51 Q C 1.160 177.100 176.000 -0.100 0.000 0.948 51 Q CA 0.212 55.978 55.803 -0.062 0.000 0.946 51 Q CB 0.285 29.004 28.738 -0.032 0.000 1.027 51 Q HN 0.770 nan 8.270 nan 0.000 0.513 52 G N 0.768 109.461 108.800 -0.178 0.000 2.828 52 G HA2 -0.223 3.740 3.960 0.005 0.000 0.463 52 G HA3 -0.223 3.740 3.960 0.005 0.000 0.463 52 G C -0.439 174.395 174.900 -0.111 0.000 1.394 52 G CA -0.361 44.666 45.100 -0.121 0.000 0.862 52 G HN 0.136 nan 8.290 nan 0.000 0.540 53 T N 1.966 116.482 114.554 -0.064 0.000 2.834 53 T HA 0.563 4.916 4.350 0.005 0.000 0.298 53 T C 0.828 175.514 174.700 -0.022 0.000 0.966 53 T CA 0.528 62.604 62.100 -0.040 0.000 1.141 53 T CB 0.444 69.299 68.868 -0.022 0.000 0.905 53 T HN 0.691 nan 8.240 nan 0.000 0.535 54 R N 1.382 121.876 120.500 -0.010 0.000 2.795 54 R HA 0.337 4.680 4.340 0.005 0.000 0.268 54 R C -1.362 174.955 176.300 0.027 0.000 1.041 54 R CA -1.123 54.983 56.100 0.009 0.000 0.927 54 R CB 1.203 31.511 30.300 0.014 0.000 1.235 54 R HN 0.478 nan 8.270 nan 0.000 0.463 55 D N 1.906 122.330 120.400 0.041 0.000 2.351 55 D HA 0.268 4.911 4.640 0.005 0.000 0.251 55 D C -0.426 175.932 176.300 0.096 0.000 1.137 55 D CA 0.144 54.181 54.000 0.061 0.000 0.879 55 D CB 1.570 42.404 40.800 0.058 0.000 1.181 55 D HN 0.263 nan 8.370 nan 0.000 0.448 56 V N 0.112 120.110 119.914 0.140 0.000 2.789 56 V HA 0.702 4.825 4.120 0.005 0.000 0.311 56 V C -0.078 176.226 176.094 0.350 0.000 1.073 56 V CA -1.053 61.384 62.300 0.229 0.000 0.921 56 V CB 1.694 33.676 31.823 0.265 0.000 1.009 56 V HN 0.468 nan 8.190 nan 0.000 0.426 57 I N 0.950 121.692 120.570 0.287 0.000 2.797 57 I HA 1.048 5.221 4.170 0.005 0.000 0.307 57 I C 0.287 176.343 176.117 -0.102 0.000 1.033 57 I CA -0.745 60.658 61.300 0.172 0.000 1.071 57 I CB 2.181 40.213 38.000 0.053 0.000 1.255 57 I HN 0.882 nan 8.210 nan 0.000 0.445 58 G N 4.096 112.501 108.800 -0.657 0.000 2.448 58 G HA2 0.700 4.663 3.960 0.005 0.000 0.324 58 G HA3 0.700 4.663 3.960 0.005 0.000 0.324 58 G C -1.216 173.304 174.900 -0.633 0.000 1.203 58 G CA -0.870 43.478 45.100 -1.254 0.000 0.954 58 G HN 0.607 nan 8.290 nan 0.000 0.480 59 L N 1.405 122.327 121.223 -0.501 0.000 2.343 59 L HA 0.527 4.870 4.340 0.005 0.000 0.278 59 L C 0.253 176.980 176.870 -0.238 0.000 0.996 59 L CA -0.790 53.889 54.840 -0.269 0.000 0.831 59 L CB 2.019 43.985 42.059 -0.154 0.000 1.232 59 L HN 0.478 nan 8.230 nan 0.000 0.413 60 R N 4.218 124.610 120.500 -0.180 0.000 2.229 60 R HA 0.576 4.919 4.340 0.005 0.000 0.328 60 R C -0.721 175.535 176.300 -0.073 0.000 1.009 60 R CA -0.577 55.454 56.100 -0.115 0.000 0.864 60 R CB 0.834 31.083 30.300 -0.085 0.000 1.085 60 R HN 0.458 nan 8.270 nan 0.000 0.453 61 I N 3.035 123.574 120.570 -0.052 0.000 2.577 61 I HA 0.324 4.497 4.170 0.005 0.000 0.305 61 I C 0.612 176.716 176.117 -0.023 0.000 0.986 61 I CA -1.098 60.182 61.300 -0.034 0.000 1.189 61 I CB 1.267 39.253 38.000 -0.024 0.000 1.355 61 I HN 0.730 nan 8.210 nan 0.000 0.476 62 A N 3.235 126.044 122.820 -0.019 0.000 2.548 62 A HA 0.457 4.780 4.320 0.005 0.000 0.247 62 A C 1.130 178.708 177.584 -0.011 0.000 1.067 62 A CA 0.847 52.876 52.037 -0.013 0.000 0.757 62 A CB -0.417 18.576 19.000 -0.012 0.000 0.996 62 A HN 1.393 nan 8.150 nan 0.000 0.504 63 G N 0.843 109.638 108.800 -0.009 0.000 2.284 63 G HA2 0.243 4.206 3.960 0.005 0.000 0.201 63 G HA3 0.243 4.206 3.960 0.005 0.000 0.201 63 G C 1.463 176.359 174.900 -0.007 0.000 0.998 63 G CA 0.824 45.918 45.100 -0.009 0.000 0.651 63 G HN 2.694 nan 8.290 nan 0.000 0.489 64 G N -0.522 108.274 108.800 -0.006 0.000 2.201 64 G HA2 0.292 4.255 3.960 0.005 0.000 0.212 64 G HA3 0.292 4.255 3.960 0.005 0.000 0.212 64 G C 0.837 175.739 174.900 0.003 0.000 0.994 64 G CA 1.115 46.215 45.100 -0.000 0.000 0.644 64 G HN 2.231 nan 8.290 nan 0.000 0.508 65 A N 0.284 123.103 122.820 -0.002 0.000 2.462 65 A HA 0.688 5.011 4.320 0.005 0.000 0.243 65 A C 0.209 177.787 177.584 -0.012 0.000 1.076 65 A CA 0.464 52.503 52.037 0.003 0.000 0.773 65 A CB 0.193 19.194 19.000 0.002 0.000 1.010 65 A HN 0.887 nan 8.150 nan 0.000 0.493 66 I N 2.704 123.275 120.570 0.002 0.000 2.500 66 I HA 0.335 4.508 4.170 0.005 0.000 0.286 66 I C -0.775 175.321 176.117 -0.034 0.000 1.063 66 I CA -0.580 60.691 61.300 -0.050 0.000 1.062 66 I CB 1.811 39.817 38.000 0.010 0.000 1.223 66 I HN 0.431 nan 8.210 nan 0.000 0.435 67 V N 6.756 126.589 119.914 -0.135 0.000 2.555 67 V HA 0.537 4.660 4.120 0.005 0.000 0.302 67 V C -1.686 174.298 176.094 -0.183 0.000 1.038 67 V CA -0.315 61.955 62.300 -0.050 0.000 0.887 67 V CB 2.054 33.872 31.823 -0.009 0.000 0.991 67 V HN 0.679 nan 8.190 nan 0.000 0.434 68 W N 5.072 126.381 121.300 0.014 0.000 2.417 68 W HA 0.834 5.497 4.660 0.005 0.000 0.315 68 W C 0.038 176.553 176.519 -0.007 0.000 1.045 68 W CA -0.052 57.302 57.345 0.015 0.000 1.221 68 W CB 2.006 31.482 29.460 0.027 0.000 1.309 68 W HN 0.864 nan 8.180 nan 0.000 0.453 69 A N 1.317 124.250 122.820 0.188 0.000 2.594 69 A HA 0.771 5.094 4.320 0.005 0.000 0.291 69 A C -0.158 177.511 177.584 0.142 0.000 1.105 69 A CA -0.846 51.248 52.037 0.095 0.000 0.694 69 A CB 0.643 19.618 19.000 -0.041 0.000 1.291 69 A HN 0.480 nan 8.150 nan 0.000 0.410 70 T N -0.426 114.213 114.554 0.141 0.000 2.926 70 T HA 0.356 4.709 4.350 0.005 0.000 0.307 70 T C -1.858 172.920 174.700 0.131 0.000 1.059 70 T CA -0.668 61.511 62.100 0.132 0.000 1.122 70 T CB 0.407 69.344 68.868 0.115 0.000 0.972 70 T HN 0.277 nan 8.240 nan 0.000 0.545 71 P HA -0.164 nan 4.420 nan 0.000 0.218 71 P C 0.972 178.317 177.300 0.075 0.000 1.150 71 P CA 1.380 64.527 63.100 0.078 0.000 0.841 71 P CB -0.052 31.683 31.700 0.058 0.000 0.784 72 D N -3.603 116.839 120.400 0.069 0.000 2.339 72 D HA -0.061 4.582 4.640 0.005 0.000 0.217 72 D C 0.415 176.736 176.300 0.035 0.000 1.050 72 D CA -0.088 53.934 54.000 0.036 0.000 0.856 72 D CB -1.482 39.318 40.800 -0.000 0.000 0.922 72 D HN 0.233 nan 8.370 nan 0.000 0.518 73 H N 1.310 120.395 119.070 0.026 0.000 2.886 73 H HA 0.146 4.706 4.556 0.006 0.000 0.329 73 H C -0.020 175.343 175.328 0.058 0.000 1.044 73 H CA 0.127 56.198 56.048 0.038 0.000 1.456 73 H CB 0.573 30.380 29.762 0.074 0.000 1.464 73 H HN -0.165 nan 8.280 nan 0.000 0.573 74 K N 4.294 124.600 120.400 -0.156 0.000 2.276 74 K HA 0.273 4.596 4.320 0.005 0.000 0.283 74 K C -0.857 175.983 176.600 0.400 0.000 1.044 74 K CA -0.545 55.786 56.287 0.074 0.000 0.944 74 K CB 1.427 33.824 32.500 -0.172 0.000 1.012 74 K HN 0.242 nan 8.250 nan 0.000 0.472 75 V N 3.708 123.881 119.914 0.432 0.000 2.715 75 V HA 0.229 4.352 4.120 0.005 0.000 0.310 75 V C -0.529 175.772 176.094 0.345 0.000 1.054 75 V CA -1.133 61.416 62.300 0.414 0.000 0.928 75 V CB 1.716 33.675 31.823 0.227 0.000 1.007 75 V HN 0.554 nan 8.190 nan 0.000 0.437 76 L N 4.867 126.151 121.223 0.102 0.000 2.313 76 L HA 0.639 4.982 4.340 0.005 0.000 0.282 76 L C 0.426 177.208 176.870 -0.147 0.000 1.092 76 L CA 0.990 55.586 54.840 -0.406 0.000 0.831 76 L CB 0.886 42.562 42.059 -0.639 0.000 1.159 76 L HN 1.027 nan 8.230 nan 0.000 0.442 77 T N 0.142 114.602 114.554 -0.157 0.000 2.742 77 T HA 0.391 4.744 4.350 0.005 0.000 0.282 77 T C 0.719 175.256 174.700 -0.271 0.000 1.025 77 T CA -0.031 61.977 62.100 -0.153 0.000 1.020 77 T CB 0.903 69.691 68.868 -0.134 0.000 1.317 77 T HN 0.681 nan 8.240 nan 0.000 0.538 78 E N -0.375 119.405 120.200 -0.701 0.000 2.338 78 E HA -0.118 4.235 4.350 0.005 0.000 0.197 78 E C 0.040 176.316 176.600 -0.540 0.000 1.007 78 E CA 0.989 56.760 56.400 -1.048 0.000 0.849 78 E CB -0.482 28.366 29.700 -1.421 0.000 0.774 78 E HN 0.673 nan 8.360 nan 0.000 0.506 79 Y N 0.932 121.121 120.300 -0.185 0.000 2.708 79 Y HA 0.410 4.962 4.550 0.004 0.000 0.287 79 Y C 1.187 177.045 175.900 -0.069 0.000 1.145 79 Y CA -0.262 57.777 58.100 -0.102 0.000 1.249 79 Y CB 0.544 38.956 38.460 -0.079 0.000 1.152 79 Y HN 0.222 nan 8.280 nan 0.000 0.532 80 G N -0.383 108.413 108.800 -0.007 0.000 2.584 80 G HA2 -0.284 3.679 3.960 0.005 0.000 0.229 80 G HA3 -0.284 3.679 3.960 0.005 0.000 0.229 80 G C -0.616 174.226 174.900 -0.097 0.000 1.320 80 G CA -0.864 44.185 45.100 -0.085 0.000 0.891 80 G HN 0.287 nan 8.290 nan 0.000 0.573 81 W N 1.370 122.711 121.300 0.070 0.000 2.303 81 W HA 0.638 5.299 4.660 0.002 0.000 0.318 81 W C 1.207 177.745 176.519 0.032 0.000 1.362 81 W CA -0.154 57.222 57.345 0.051 0.000 1.234 81 W CB 0.549 30.024 29.460 0.026 0.000 1.248 81 W HN 0.509 nan 8.180 nan 0.000 0.546 82 R N 2.336 123.006 120.500 0.284 0.000 2.698 82 R HA 0.600 4.943 4.340 0.005 0.000 0.275 82 R C -0.617 175.770 176.300 0.145 0.000 1.001 82 R CA -1.255 54.946 56.100 0.169 0.000 0.896 82 R CB 1.744 32.126 30.300 0.136 0.000 1.218 82 R HN 0.527 nan 8.270 nan 0.000 0.462 83 A N 1.414 124.287 122.820 0.088 0.000 2.477 83 A HA 0.372 4.695 4.320 0.005 0.000 0.246 83 A C 1.316 178.953 177.584 0.087 0.000 1.078 83 A CA 0.536 52.616 52.037 0.072 0.000 0.770 83 A CB 0.469 19.491 19.000 0.036 0.000 1.011 83 A HN 0.955 nan 8.150 nan 0.000 0.494 84 A N 3.092 125.978 122.820 0.109 0.000 1.903 84 A HA -0.054 4.269 4.320 0.005 0.000 0.219 84 A C 2.210 179.826 177.584 0.053 0.000 1.191 84 A CA 2.360 54.451 52.037 0.089 0.000 0.638 84 A CB -1.264 17.799 19.000 0.105 0.000 0.823 84 A HN 1.575 nan 8.150 nan 0.000 0.451 85 G N -1.130 107.702 108.800 0.053 0.000 2.586 85 G HA2 -0.065 3.898 3.960 0.005 0.000 0.215 85 G HA3 -0.065 3.898 3.960 0.005 0.000 0.215 85 G C 1.160 176.078 174.900 0.029 0.000 1.128 85 G CA 0.903 46.025 45.100 0.037 0.000 0.774 85 G HN 0.537 nan 8.290 nan 0.000 0.543 86 E N -0.197 120.023 120.200 0.035 0.000 2.415 86 E HA 0.157 4.510 4.350 0.005 0.000 0.197 86 E C 1.186 177.805 176.600 0.033 0.000 1.007 86 E CA -0.190 56.228 56.400 0.030 0.000 0.890 86 E CB 0.198 29.918 29.700 0.033 0.000 0.891 86 E HN 0.371 nan 8.360 nan 0.000 0.496 87 L N 1.819 123.064 121.223 0.036 0.000 2.452 87 L HA 0.172 4.515 4.340 0.005 0.000 0.267 87 L C 0.736 177.615 176.870 0.014 0.000 1.188 87 L CA 0.132 54.991 54.840 0.032 0.000 0.821 87 L CB 0.288 42.362 42.059 0.024 0.000 1.102 87 L HN -0.199 nan 8.230 nan 0.000 0.470 88 R N 0.922 121.430 120.500 0.014 0.000 2.836 88 R HA 0.312 4.655 4.340 0.005 0.000 0.269 88 R C -1.037 175.259 176.300 -0.006 0.000 1.010 88 R CA -1.135 54.967 56.100 0.003 0.000 0.930 88 R CB 1.841 32.148 30.300 0.011 0.000 1.218 88 R HN 0.570 nan 8.270 nan 0.000 0.473 89 K N -0.288 120.104 120.400 -0.013 0.000 2.527 89 K HA 0.202 4.525 4.320 0.005 0.000 0.278 89 K C 0.716 177.309 176.600 -0.012 0.000 0.981 89 K CA 0.863 57.140 56.287 -0.018 0.000 1.009 89 K CB 0.207 32.697 32.500 -0.017 0.000 0.895 89 K HN 0.717 nan 8.250 nan 0.000 0.493 90 G N 1.687 110.475 108.800 -0.021 0.000 2.308 90 G HA2 -0.218 3.745 3.960 0.005 0.000 0.221 90 G HA3 -0.218 3.745 3.960 0.005 0.000 0.221 90 G C -0.445 174.432 174.900 -0.038 0.000 1.032 90 G CA 0.160 45.248 45.100 -0.021 0.000 0.623 90 G HN 0.752 nan 8.290 nan 0.000 0.506 91 D N 1.384 121.764 120.400 -0.034 0.000 2.399 91 D HA 0.489 5.132 4.640 0.005 0.000 0.241 91 D C 0.880 177.098 176.300 -0.137 0.000 1.133 91 D CA 0.243 54.198 54.000 -0.076 0.000 0.890 91 D CB 0.546 41.335 40.800 -0.018 0.000 1.201 91 D HN 0.435 nan 8.370 nan 0.000 0.432 92 R N 0.499 120.842 120.500 -0.263 0.000 2.393 92 R HA 0.493 4.836 4.340 0.005 0.000 0.310 92 R C -0.307 175.858 176.300 -0.225 0.000 0.968 92 R CA -0.928 55.031 56.100 -0.236 0.000 0.867 92 R CB 1.640 31.756 30.300 -0.308 0.000 1.124 92 R HN 0.270 nan 8.270 nan 0.000 0.450 93 V N -0.632 119.241 119.914 -0.068 0.000 2.850 93 V HA 0.816 4.939 4.120 0.005 0.000 0.315 93 V C 0.109 176.273 176.094 0.117 0.000 1.064 93 V CA -1.199 61.099 62.300 -0.003 0.000 0.979 93 V CB 1.736 33.562 31.823 0.005 0.000 1.039 93 V HN 0.827 nan 8.190 nan 0.000 0.452 94 A N 2.677 125.567 122.820 0.117 0.000 2.362 94 A HA 0.735 5.058 4.320 0.005 0.000 0.276 94 A C -0.001 177.605 177.584 0.036 0.000 1.153 94 A CA 0.136 52.227 52.037 0.089 0.000 0.813 94 A CB 0.175 19.179 19.000 0.007 0.000 1.081 94 A HN 2.159 nan 8.150 nan 0.000 0.507 95 V N 0.692 120.614 119.914 0.014 0.000 3.040 95 V HA 0.729 4.851 4.120 0.005 0.000 0.312 95 V C -0.105 175.982 176.094 -0.011 0.000 1.115 95 V CA -1.265 61.041 62.300 0.010 0.000 0.998 95 V CB 1.686 33.516 31.823 0.010 0.000 1.042 95 V HN 0.965 nan 8.190 nan 0.000 0.433 96 R N 1.920 122.419 120.500 -0.002 0.000 2.216 96 R HA 0.253 4.596 4.340 0.005 0.000 0.332 96 R C -0.364 175.921 176.300 -0.025 0.000 1.056 96 R CA -0.387 55.706 56.100 -0.012 0.000 0.901 96 R CB 0.504 30.808 30.300 0.006 0.000 1.039 96 R HN 0.968 nan 8.270 nan 0.000 0.456 97 D N 3.972 124.351 120.400 -0.035 0.000 2.434 97 D HA -0.043 4.600 4.640 0.005 0.000 0.252 97 D C 0.999 177.275 176.300 -0.041 0.000 1.185 97 D CA 0.031 54.008 54.000 -0.037 0.000 0.886 97 D CB 1.325 42.100 40.800 -0.042 0.000 1.148 97 D HN 0.368 nan 8.370 nan 0.000 0.483 98 V N 4.120 124.008 119.914 -0.044 0.000 3.026 98 V HA -0.171 3.952 4.120 0.005 0.000 0.265 98 V C 1.877 177.939 176.094 -0.053 0.000 1.121 98 V CA 1.556 63.822 62.300 -0.057 0.000 1.142 98 V CB -0.480 31.308 31.823 -0.058 0.000 0.730 98 V HN 0.575 nan 8.190 nan 0.000 0.503 99 E N 0.222 120.397 120.200 -0.042 0.000 2.152 99 E HA -0.059 4.294 4.350 0.005 0.000 0.195 99 E C 2.326 178.905 176.600 -0.034 0.000 0.934 99 E CA 1.202 57.580 56.400 -0.036 0.000 0.869 99 E CB -0.206 29.476 29.700 -0.031 0.000 0.842 99 E HN 0.710 nan 8.360 nan 0.000 0.472 100 T N -2.256 112.277 114.554 -0.034 0.000 3.043 100 T HA 0.163 4.516 4.350 0.005 0.000 0.263 100 T C 1.702 176.381 174.700 -0.034 0.000 1.094 100 T CA 0.730 62.809 62.100 -0.033 0.000 1.127 100 T CB 0.334 69.180 68.868 -0.036 0.000 0.905 100 T HN 0.335 nan 8.240 nan 0.000 0.490 101 G N 1.151 109.930 108.800 -0.035 0.000 2.184 101 G HA2 -0.236 3.727 3.960 0.005 0.000 0.264 101 G HA3 -0.236 3.727 3.960 0.005 0.000 0.264 101 G C -0.105 174.776 174.900 -0.032 0.000 0.975 101 G CA 0.381 45.463 45.100 -0.030 0.000 0.642 101 G HN 0.672 nan 8.290 nan 0.000 0.536 405 R N 1.582 121.978 120.500 -0.174 0.000 2.836 405 R HA 0.797 5.139 4.340 0.005 0.000 0.269 405 R C -1.640 174.570 176.300 -0.151 0.000 1.010 405 R CA -0.895 55.085 56.100 -0.201 0.000 0.930 405 R CB 1.407 31.649 30.300 -0.096 0.000 1.218 405 R HN 0.228 nan 8.270 nan 0.000 0.473 406 Y N 0.110 120.370 120.300 -0.066 0.000 2.313 406 Y HA 0.518 5.070 4.550 0.003 0.000 0.332 406 Y C 0.198 176.057 175.900 -0.069 0.000 1.071 406 Y CA -0.567 57.484 58.100 -0.082 0.000 1.169 406 Y CB 2.066 40.465 38.460 -0.103 0.000 1.192 406 Y HN 0.655 nan 8.280 nan 0.000 0.487 407 S N 2.281 118.046 115.700 0.108 0.000 2.538 407 S HA 0.522 4.995 4.470 0.005 0.000 0.288 407 S C -1.226 173.373 174.600 -0.002 0.000 1.108 407 S CA -0.714 57.507 58.200 0.035 0.000 0.971 407 S CB 1.060 64.271 63.200 0.017 0.000 1.041 407 S HN 0.512 nan 8.310 nan 0.000 0.483 408 V N 6.047 125.951 119.914 -0.017 0.000 2.715 408 V HA 0.370 4.493 4.120 0.005 0.000 0.299 408 V C -0.026 176.047 176.094 -0.034 0.000 1.054 408 V CA -0.123 62.155 62.300 -0.037 0.000 1.077 408 V CB 0.560 32.364 31.823 -0.032 0.000 0.972 408 V HN 0.827 nan 8.190 nan 0.000 0.484 409 I N 8.432 128.977 120.570 -0.042 0.000 2.436 409 I HA 0.259 4.432 4.170 0.005 0.000 0.289 409 I C 1.338 177.433 176.117 -0.037 0.000 1.083 409 I CA -0.312 60.963 61.300 -0.043 0.000 1.372 409 I CB 0.725 38.698 38.000 -0.045 0.000 1.408 409 I HN 0.688 nan 8.210 nan 0.000 0.516 410 R N 4.306 124.784 120.500 -0.036 0.000 2.073 410 R HA 0.069 4.412 4.340 0.005 0.000 0.229 410 R C 0.456 176.738 176.300 -0.031 0.000 1.120 410 R CA 0.878 56.960 56.100 -0.029 0.000 0.967 410 R CB -0.108 30.177 30.300 -0.025 0.000 0.862 410 R HN 0.693 nan 8.270 nan 0.000 0.436 411 E N -0.373 119.800 120.200 -0.045 0.000 2.363 411 E HA 0.198 4.551 4.350 0.005 0.000 0.281 411 E C -1.624 174.930 176.600 -0.077 0.000 0.953 411 E CA -0.379 55.992 56.400 -0.047 0.000 0.778 411 E CB 2.102 31.781 29.700 -0.035 0.000 1.220 411 E HN -0.228 nan 8.360 nan 0.000 0.431 412 V N 4.842 124.716 119.914 -0.067 0.000 2.383 412 V HA 0.316 4.439 4.120 0.005 0.000 0.275 412 V C 0.197 176.237 176.094 -0.090 0.000 1.036 412 V CA -0.529 61.716 62.300 -0.092 0.000 0.889 412 V CB 0.854 32.644 31.823 -0.055 0.000 0.985 412 V HN 0.569 nan 8.190 nan 0.000 0.459 413 L N 7.879 129.001 121.223 -0.169 0.000 2.350 413 L HA 0.441 4.784 4.340 0.005 0.000 0.275 413 L C -1.812 175.062 176.870 0.007 0.000 1.099 413 L CA -1.727 53.052 54.840 -0.101 0.000 0.808 413 L CB 0.935 42.845 42.059 -0.248 0.000 1.149 413 L HN 0.424 nan 8.230 nan 0.000 0.442 414 P HA 0.008 nan 4.420 nan 0.000 0.268 414 P C -0.379 177.053 177.300 0.220 0.000 1.208 414 P CA -0.261 62.916 63.100 0.130 0.000 0.777 414 P CB 0.291 32.057 31.700 0.110 0.000 0.875 415 T N 2.900 117.552 114.554 0.163 0.000 2.932 415 T HA 0.246 4.599 4.350 0.005 0.000 0.312 415 T C 0.683 175.475 174.700 0.153 0.000 1.071 415 T CA 0.063 62.270 62.100 0.178 0.000 1.128 415 T CB 0.028 68.962 68.868 0.109 0.000 0.984 415 T HN 0.569 nan 8.240 nan 0.000 0.549 416 R N 0.647 121.229 120.500 0.137 0.000 2.710 416 R HA 0.568 4.911 4.340 0.005 0.000 0.270 416 R C -1.294 175.013 176.300 0.011 0.000 1.021 416 R CA -1.288 54.832 56.100 0.033 0.000 0.889 416 R CB 1.305 31.563 30.300 -0.069 0.000 1.243 416 R HN 0.275 nan 8.270 nan 0.000 0.464 417 R N 0.713 121.203 120.500 -0.016 0.000 2.410 417 R HA 0.729 5.072 4.340 0.005 0.000 0.288 417 R C -0.627 175.649 176.300 -0.040 0.000 1.051 417 R CA -0.250 55.842 56.100 -0.013 0.000 1.021 417 R CB 1.522 31.816 30.300 -0.010 0.000 1.032 417 R HN 0.833 nan 8.270 nan 0.000 0.481 418 A N 2.440 125.246 122.820 -0.024 0.000 2.608 418 A HA 0.465 4.788 4.320 0.005 0.000 0.292 418 A C -0.909 176.670 177.584 -0.008 0.000 1.066 418 A CA -0.918 51.103 52.037 -0.028 0.000 0.676 418 A CB 1.269 20.235 19.000 -0.057 0.000 1.277 418 A HN 0.460 nan 8.150 nan 0.000 0.413 419 R N 1.124 121.632 120.500 0.014 0.000 2.491 419 R HA 0.462 4.805 4.340 0.005 0.000 0.283 419 R C 0.160 176.440 176.300 -0.034 0.000 1.072 419 R CA 0.605 56.692 56.100 -0.022 0.000 1.048 419 R CB 0.368 30.730 30.300 0.103 0.000 0.983 419 R HN 0.953 nan 8.270 nan 0.000 0.450 420 T N -0.463 113.943 114.554 -0.246 0.000 2.924 420 T HA 0.729 5.082 4.350 0.005 0.000 0.291 420 T C -0.764 173.660 174.700 -0.459 0.000 1.045 420 T CA -0.689 61.329 62.100 -0.137 0.000 1.015 420 T CB 1.331 70.183 68.868 -0.025 0.000 1.103 420 T HN 0.434 nan 8.240 nan 0.000 0.496 421 Y N -0.969 119.395 120.300 0.107 0.000 2.615 421 Y HA 0.713 5.265 4.550 0.005 0.000 0.341 421 Y C -0.466 175.531 175.900 0.162 0.000 1.089 421 Y CA -1.125 57.062 58.100 0.145 0.000 1.049 421 Y CB 2.206 40.749 38.460 0.139 0.000 1.296 421 Y HN 0.701 nan 8.280 nan 0.000 0.470 422 D N 0.972 121.604 120.400 0.386 0.000 2.661 422 D HA 0.665 5.308 4.640 0.005 0.000 0.228 422 D C -1.489 175.020 176.300 0.348 0.000 1.183 422 D CA -0.368 53.816 54.000 0.306 0.000 0.844 422 D CB 2.826 43.735 40.800 0.181 0.000 1.555 422 D HN 0.414 nan 8.370 nan 0.000 0.453 423 L N 1.140 122.490 121.223 0.211 0.000 2.422 423 L HA 0.367 4.710 4.340 0.005 0.000 0.264 423 L C -0.395 176.481 176.870 0.010 0.000 0.984 423 L CA -0.875 54.011 54.840 0.077 0.000 0.819 423 L CB 2.522 44.577 42.059 -0.008 0.000 1.330 423 L HN 0.083 nan 8.230 nan 0.000 0.410 424 E N 2.289 122.434 120.200 -0.092 0.000 2.134 424 E HA 0.378 4.731 4.350 0.005 0.000 0.278 424 E C -1.011 175.431 176.600 -0.262 0.000 0.959 424 E CA -0.459 55.867 56.400 -0.124 0.000 0.783 424 E CB 2.392 32.059 29.700 -0.055 0.000 1.095 424 E HN 0.173 nan 8.360 nan 0.000 0.399 425 V N 3.241 122.994 119.914 -0.270 0.000 2.370 425 V HA 0.119 4.242 4.120 0.005 0.000 0.279 425 V C 0.671 176.542 176.094 -0.372 0.000 1.029 425 V CA -0.775 61.361 62.300 -0.274 0.000 0.870 425 V CB 1.218 32.932 31.823 -0.181 0.000 0.984 425 V HN 0.605 nan 8.190 nan 0.000 0.451 426 E N 4.018 124.037 120.200 -0.302 0.000 2.502 426 E HA -0.060 4.293 4.350 0.005 0.000 0.261 426 E C 1.101 177.549 176.600 -0.253 0.000 0.974 426 E CA 1.062 57.298 56.400 -0.274 0.000 0.936 426 E CB 0.306 29.895 29.700 -0.185 0.000 0.926 426 E HN 0.872 nan 8.360 nan 0.000 0.459 427 E N 1.824 121.878 120.200 -0.243 0.000 4.876 427 E HA -0.343 4.010 4.350 0.005 0.000 0.174 427 E C 0.900 177.445 176.600 -0.091 0.000 1.304 427 E CA 2.077 58.399 56.400 -0.129 0.000 2.277 427 E CB -1.221 28.426 29.700 -0.087 0.000 1.860 427 E HN 0.720 nan 8.360 nan 0.000 0.382 428 L N -0.259 120.882 121.223 -0.136 0.000 2.307 428 L HA 0.062 4.405 4.340 0.005 0.000 0.211 428 L C 0.873 177.743 176.870 -0.000 0.000 1.099 428 L CA 0.922 55.732 54.840 -0.049 0.000 0.816 428 L CB -0.185 41.846 42.059 -0.045 0.000 0.952 428 L HN 0.341 nan 8.230 nan 0.000 0.455 429 H N 0.850 119.847 119.070 -0.123 0.000 2.861 429 H HA -0.141 4.418 4.556 0.005 0.000 0.289 429 H C 0.272 175.421 175.328 -0.298 0.000 1.176 429 H CA 1.059 56.972 56.048 -0.224 0.000 1.146 429 H CB -1.775 27.819 29.762 -0.280 0.000 1.330 429 H HN 0.521 nan 8.280 nan 0.000 0.379 430 T N -1.832 112.685 114.554 -0.062 0.000 2.864 430 T HA 0.764 5.117 4.350 0.005 0.000 0.299 430 T C -0.044 174.693 174.700 0.063 0.000 1.166 430 T CA -0.586 61.533 62.100 0.031 0.000 1.007 430 T CB 3.302 72.294 68.868 0.208 0.000 1.219 430 T HN 0.415 nan 8.240 nan 0.000 0.506 431 L N -1.356 119.942 121.223 0.124 0.000 2.582 431 L HA 0.883 5.226 4.340 0.005 0.000 0.257 431 L C -1.722 175.234 176.870 0.143 0.000 0.974 431 L CA -1.453 53.455 54.840 0.113 0.000 0.851 431 L CB 1.783 43.893 42.059 0.084 0.000 1.424 431 L HN 0.517 nan 8.230 nan 0.000 0.412 432 V N 2.060 122.053 119.914 0.132 0.000 2.348 432 V HA 0.753 4.876 4.120 0.005 0.000 0.270 432 V C 0.538 176.710 176.094 0.130 0.000 1.037 432 V CA 0.197 62.575 62.300 0.130 0.000 0.872 432 V CB 0.816 32.715 31.823 0.127 0.000 1.002 432 V HN 0.878 nan 8.190 nan 0.000 0.464 433 A N 3.995 126.886 122.820 0.119 0.000 2.304 433 A HA 0.734 5.057 4.320 0.005 0.000 0.314 433 A C 0.563 178.204 177.584 0.096 0.000 1.187 433 A CA -0.380 51.723 52.037 0.110 0.000 0.810 433 A CB 0.623 19.681 19.000 0.096 0.000 1.183 433 A HN 0.788 nan 8.150 nan 0.000 0.487 434 E N 1.180 121.439 120.200 0.099 0.000 2.722 434 E HA -0.273 4.080 4.350 0.005 0.000 0.265 434 E C 1.047 177.682 176.600 0.058 0.000 1.081 434 E CA 1.910 58.358 56.400 0.081 0.000 0.781 434 E CB -1.623 28.128 29.700 0.085 0.000 1.372 434 E HN 2.272 nan 8.360 nan 0.000 0.423 435 G N -1.940 106.897 108.800 0.062 0.000 2.176 435 G HA2 -0.352 3.611 3.960 0.005 0.000 0.253 435 G HA3 -0.352 3.611 3.960 0.005 0.000 0.253 435 G C 0.341 175.268 174.900 0.045 0.000 0.979 435 G CA 0.289 45.413 45.100 0.040 0.000 0.641 435 G HN 0.355 nan 8.290 nan 0.000 0.530 436 V N 1.080 121.030 119.914 0.060 0.000 2.483 436 V HA 0.592 4.715 4.120 0.005 0.000 0.295 436 V C 0.816 176.970 176.094 0.101 0.000 1.035 436 V CA -0.861 61.479 62.300 0.066 0.000 0.896 436 V CB 1.998 33.856 31.823 0.059 0.000 0.986 436 V HN 0.225 nan 8.190 nan 0.000 0.447 437 V N 5.922 125.898 119.914 0.104 0.000 2.415 437 V HA 0.286 4.409 4.120 0.005 0.000 0.267 437 V C 0.172 176.416 176.094 0.250 0.000 1.042 437 V CA 0.060 62.449 62.300 0.150 0.000 1.000 437 V CB 0.995 32.873 31.823 0.092 0.000 1.015 437 V HN 0.733 nan 8.190 nan 0.000 0.478 438 V N 2.531 122.637 119.914 0.321 0.000 2.960 438 V HA 0.608 4.731 4.120 0.005 0.000 0.315 438 V C 0.222 176.619 176.094 0.505 0.000 1.087 438 V CA -0.882 61.696 62.300 0.463 0.000 0.982 438 V CB 1.791 33.838 31.823 0.373 0.000 1.039 438 V HN 0.799 nan 8.190 nan 0.000 0.437 439 H N 0.000 119.272 119.070 0.336 0.000 2.539 439 H HA 0.000 4.558 4.556 0.004 0.000 0.296 439 H CA 0.000 55.956 56.048 -0.152 0.000 1.023 439 H CB 0.000 29.404 29.762 -0.596 0.000 1.292 439 H HN 0.000 nan 8.280 nan 0.000 0.496