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 3ofp_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 2 M N 1.998 121.592 119.600 -0.011 0.000 2.818 2 M HA 0.022 4.501 4.480 -0.000 0.000 0.226 2 M C 0.949 177.242 176.300 -0.012 0.000 1.050 2 M CA 1.001 56.294 55.300 -0.012 0.000 1.059 2 M CB -1.565 31.030 32.600 -0.009 0.000 1.634 2 M HN 0.736 nan 8.290 nan 0.000 0.545 3 Q N 1.321 121.114 119.800 -0.012 0.000 2.077 3 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 3 Q C 0.301 176.292 176.000 -0.016 0.000 0.989 3 Q CA 1.645 57.440 55.803 -0.013 0.000 0.853 3 Q CB -0.121 28.610 28.738 -0.013 0.000 0.907 3 Q HN 0.603 nan 8.270 nan 0.000 0.418 4 D N -0.674 119.715 120.400 -0.020 0.000 2.454 4 D HA 0.126 4.766 4.640 -0.000 0.000 0.225 4 D C -2.082 174.203 176.300 -0.024 0.000 1.081 4 D CA -2.315 51.671 54.000 -0.024 0.000 0.864 4 D CB 1.452 42.234 40.800 -0.031 0.000 1.040 4 D HN -0.110 nan 8.370 nan 0.000 0.517 5 P HA 0.010 nan 4.420 nan 0.000 0.219 5 P C 1.826 179.108 177.300 -0.029 0.000 1.154 5 P CA -0.065 63.021 63.100 -0.023 0.000 0.826 5 P CB 0.682 32.370 31.700 -0.020 0.000 0.795 6 I N 0.946 121.497 120.570 -0.031 0.000 2.053 6 I HA -0.274 3.895 4.170 -0.000 0.000 0.236 6 I C 2.308 178.400 176.117 -0.041 0.000 1.038 6 I CA 2.021 63.299 61.300 -0.037 0.000 1.304 6 I CB -1.856 36.122 38.000 -0.037 0.000 1.023 6 I HN -0.074 nan 8.210 nan 0.000 0.395 7 A N 0.196 122.990 122.820 -0.043 0.000 1.997 7 A HA -0.308 4.012 4.320 -0.000 0.000 0.221 7 A C 2.131 179.691 177.584 -0.040 0.000 1.172 7 A CA 2.263 54.272 52.037 -0.047 0.000 0.645 7 A CB -0.822 18.149 19.000 -0.048 0.000 0.813 7 A HN 0.609 nan 8.150 nan 0.000 0.454 8 D N -0.493 119.887 120.400 -0.034 0.000 2.081 8 D HA -0.226 4.414 4.640 -0.000 0.000 0.194 8 D C 2.009 178.292 176.300 -0.029 0.000 0.986 8 D CA 1.894 55.877 54.000 -0.028 0.000 0.837 8 D CB -0.427 40.359 40.800 -0.023 0.000 0.985 8 D HN 0.461 nan 8.370 nan 0.000 0.448 9 M N 0.353 119.934 119.600 -0.032 0.000 2.103 9 M HA -0.251 4.228 4.480 -0.000 0.000 0.255 9 M C 2.235 178.512 176.300 -0.037 0.000 1.074 9 M CA 1.621 56.900 55.300 -0.035 0.000 1.090 9 M CB -0.179 32.395 32.600 -0.044 0.000 1.325 9 M HN 0.091 nan 8.290 nan 0.000 0.403 10 L N -0.378 120.819 121.223 -0.045 0.000 1.994 10 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 10 L C 2.652 179.495 176.870 -0.044 0.000 1.071 10 L CA 2.056 56.865 54.840 -0.052 0.000 0.745 10 L CB -1.915 40.107 42.059 -0.060 0.000 0.892 10 L HN 0.482 nan 8.230 nan 0.000 0.431 11 T N -2.171 112.360 114.554 -0.038 0.000 2.803 11 T HA -0.232 4.117 4.350 -0.000 0.000 0.269 11 T C 1.948 176.636 174.700 -0.020 0.000 1.052 11 T CA 1.122 63.204 62.100 -0.030 0.000 1.136 11 T CB -0.319 68.532 68.868 -0.027 0.000 0.864 11 T HN 0.201 nan 8.240 nan 0.000 0.467 12 R N 0.754 121.242 120.500 -0.019 0.000 2.082 12 R HA 0.021 4.361 4.340 -0.000 0.000 0.234 12 R C 2.436 178.733 176.300 -0.005 0.000 1.136 12 R CA 1.718 57.812 56.100 -0.009 0.000 0.935 12 R CB -0.585 29.709 30.300 -0.010 0.000 0.842 12 R HN 0.450 nan 8.270 nan 0.000 0.430 13 I N -0.058 120.503 120.570 -0.015 0.000 2.058 13 I HA -0.372 3.798 4.170 -0.000 0.000 0.235 13 I C 2.668 178.775 176.117 -0.016 0.000 1.053 13 I CA 1.635 62.924 61.300 -0.018 0.000 1.313 13 I CB -0.502 37.475 38.000 -0.038 0.000 1.039 13 I HN 0.255 nan 8.210 nan 0.000 0.396 14 R N 0.947 121.429 120.500 -0.029 0.000 2.165 14 R HA -0.269 4.071 4.340 -0.000 0.000 0.254 14 R C 2.108 178.407 176.300 -0.003 0.000 1.153 14 R CA 2.423 58.508 56.100 -0.025 0.000 0.971 14 R CB -0.281 30.000 30.300 -0.032 0.000 0.878 14 R HN 0.448 nan 8.270 nan 0.000 0.449 15 N N -0.582 118.118 118.700 0.001 0.000 2.092 15 N HA -0.078 4.661 4.740 -0.000 0.000 0.189 15 N C 1.791 177.321 175.510 0.033 0.000 1.040 15 N CA 1.480 54.539 53.050 0.014 0.000 0.845 15 N CB -1.020 37.472 38.487 0.009 0.000 1.017 15 N HN 0.392 nan 8.380 nan 0.000 0.426 16 G N 2.106 110.927 108.800 0.035 0.000 2.556 16 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 16 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 16 G C 1.479 176.443 174.900 0.107 0.000 1.156 16 G CA 0.932 46.069 45.100 0.063 0.000 0.766 16 G HN 0.294 nan 8.290 nan 0.000 0.583 17 Q N 0.297 120.142 119.800 0.076 0.000 2.002 17 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 17 Q C 3.008 179.107 176.000 0.165 0.000 0.988 17 Q CA 1.569 57.432 55.803 0.099 0.000 0.843 17 Q CB -0.735 28.003 28.738 -0.000 0.000 0.908 17 Q HN 0.474 nan 8.270 nan 0.000 0.420 18 A N 0.293 123.169 122.820 0.093 0.000 2.259 18 A HA 0.062 4.382 4.320 -0.000 0.000 0.212 18 A C 1.771 179.401 177.584 0.077 0.000 1.178 18 A CA 1.344 53.429 52.037 0.081 0.000 0.734 18 A CB -0.233 18.794 19.000 0.045 0.000 0.774 18 A HN 0.331 nan 8.150 nan 0.000 0.481 19 A N -1.489 121.386 122.820 0.091 0.000 2.390 19 A HA 0.374 4.693 4.320 -0.000 0.000 0.232 19 A C 0.841 178.463 177.584 0.064 0.000 1.233 19 A CA 0.583 52.658 52.037 0.064 0.000 0.907 19 A CB -0.383 18.648 19.000 0.051 0.000 0.967 19 A HN 0.561 nan 8.150 nan 0.000 0.512 20 N N -0.702 118.073 118.700 0.125 0.000 2.732 20 N HA -0.153 4.587 4.740 -0.000 0.000 0.250 20 N C -0.502 174.985 175.510 -0.037 0.000 1.097 20 N CA 1.034 54.079 53.050 -0.008 0.000 0.812 20 N CB -0.952 37.454 38.487 -0.135 0.000 1.148 20 N HN 0.360 nan 8.380 nan 0.000 0.572 21 K N 0.220 120.677 120.400 0.095 0.000 2.382 21 K HA 0.248 4.568 4.320 -0.000 0.000 0.275 21 K C 1.454 178.150 176.600 0.161 0.000 1.009 21 K CA 0.642 56.978 56.287 0.082 0.000 0.970 21 K CB 0.288 32.836 32.500 0.081 0.000 0.934 21 K HN 0.238 nan 8.250 nan 0.000 0.479 22 A N 2.576 125.459 122.820 0.105 0.000 1.859 22 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 22 A C 1.046 178.754 177.584 0.207 0.000 1.198 22 A CA 2.380 54.514 52.037 0.162 0.000 0.629 22 A CB -0.233 18.819 19.000 0.087 0.000 0.830 22 A HN 0.821 nan 8.150 nan 0.000 0.446 23 A N -3.292 119.606 122.820 0.131 0.000 2.701 23 A HA 0.750 5.070 4.320 -0.000 0.000 0.290 23 A C -0.679 176.953 177.584 0.079 0.000 1.267 23 A CA 0.225 52.325 52.037 0.105 0.000 0.709 23 A CB 0.561 19.613 19.000 0.086 0.000 1.352 23 A HN 1.606 nan 8.150 nan 0.000 0.519 24 V N -1.474 118.477 119.914 0.062 0.000 3.264 24 V HA 0.715 4.835 4.120 -0.000 0.000 0.294 24 V C -0.870 175.248 176.094 0.039 0.000 1.429 24 V CA 0.509 62.837 62.300 0.046 0.000 1.053 24 V CB 1.943 33.790 31.823 0.040 0.000 1.128 24 V HN 1.788 nan 8.190 nan 0.000 0.452 25 T N 4.616 119.188 114.554 0.030 0.000 2.916 25 T HA 0.880 5.229 4.350 -0.000 0.000 0.292 25 T C -0.727 173.982 174.700 0.015 0.000 1.064 25 T CA -0.350 61.766 62.100 0.026 0.000 1.011 25 T CB 1.567 70.451 68.868 0.027 0.000 1.152 25 T HN 1.134 nan 8.240 nan 0.000 0.510 26 M N 1.182 120.789 119.600 0.011 0.000 2.813 26 M HA 0.598 5.078 4.480 -0.000 0.000 0.270 26 M C -3.021 173.281 176.300 0.002 0.000 1.267 26 M CA -2.310 52.991 55.300 0.002 0.000 0.822 26 M CB 1.894 34.489 32.600 -0.008 0.000 1.671 26 M HN 0.263 nan 8.290 nan 0.000 0.468 27 P HA 0.145 nan 4.420 nan 0.000 0.281 27 P C -0.309 176.987 177.300 -0.007 0.000 1.252 27 P CA 0.121 63.220 63.100 -0.001 0.000 0.778 27 P CB 1.445 33.143 31.700 -0.003 0.000 0.895 28 S N 2.881 118.580 115.700 -0.002 0.000 2.580 28 S HA 0.274 4.744 4.470 -0.000 0.000 0.261 28 S C -0.028 174.564 174.600 -0.013 0.000 1.366 28 S CA 0.618 58.813 58.200 -0.007 0.000 0.996 28 S CB -0.516 62.688 63.200 0.007 0.000 0.902 28 S HN 0.641 nan 8.310 nan 0.000 0.566 29 S N 1.322 117.010 115.700 -0.020 0.000 2.532 29 S HA 0.182 4.652 4.470 -0.000 0.000 0.184 29 S C 0.091 174.676 174.600 -0.025 0.000 0.639 29 S CA -0.779 57.410 58.200 -0.018 0.000 0.834 29 S CB -0.064 63.124 63.200 -0.019 0.000 1.421 29 S HN 0.735 nan 8.310 nan 0.000 0.444 30 K N 1.088 121.478 120.400 -0.016 0.000 2.182 30 K HA -0.306 4.014 4.320 -0.000 0.000 0.198 30 K C 1.704 178.285 176.600 -0.031 0.000 0.729 30 K CA 2.258 58.536 56.287 -0.015 0.000 1.092 30 K CB -1.402 31.096 32.500 -0.004 0.000 0.917 30 K HN 0.696 nan 8.250 nan 0.000 0.665 31 L N 1.824 123.034 121.223 -0.023 0.000 2.021 31 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 31 L C 2.651 179.490 176.870 -0.051 0.000 1.074 31 L CA 2.546 57.370 54.840 -0.027 0.000 0.760 31 L CB -0.497 41.554 42.059 -0.014 0.000 0.889 31 L HN 0.395 nan 8.230 nan 0.000 0.433 32 K N -1.248 119.119 120.400 -0.056 0.000 2.113 32 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 32 K C 1.728 178.246 176.600 -0.138 0.000 1.047 32 K CA 2.005 58.245 56.287 -0.079 0.000 0.928 32 K CB -0.093 32.368 32.500 -0.065 0.000 0.716 32 K HN 0.363 nan 8.250 nan 0.000 0.446 33 V N 0.840 120.666 119.914 -0.147 0.000 2.232 33 V HA -0.161 3.959 4.120 -0.000 0.000 0.239 33 V C 2.252 178.159 176.094 -0.313 0.000 1.040 33 V CA 1.872 64.015 62.300 -0.262 0.000 0.996 33 V CB -1.031 30.704 31.823 -0.148 0.000 0.638 33 V HN 0.438 nan 8.190 nan 0.000 0.453 34 A N -0.620 122.113 122.820 -0.144 0.000 2.285 34 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 34 A C 2.068 179.605 177.584 -0.079 0.000 1.188 34 A CA 1.561 53.554 52.037 -0.073 0.000 0.707 34 A CB -0.771 18.222 19.000 -0.012 0.000 0.771 34 A HN 0.580 nan 8.150 nan 0.000 0.488 35 I N -1.139 119.355 120.570 -0.127 0.000 2.270 35 I HA -0.145 4.025 4.170 -0.000 0.000 0.239 35 I C 2.948 178.993 176.117 -0.119 0.000 1.080 35 I CA 0.826 62.072 61.300 -0.090 0.000 1.383 35 I CB -0.554 37.397 38.000 -0.080 0.000 1.097 35 I HN 0.335 nan 8.210 nan 0.000 0.420 36 A N 0.969 123.631 122.820 -0.265 0.000 1.971 36 A HA -0.344 3.976 4.320 -0.000 0.000 0.222 36 A C 1.997 179.512 177.584 -0.115 0.000 1.182 36 A CA 2.662 54.519 52.037 -0.301 0.000 0.649 36 A CB -1.416 17.177 19.000 -0.679 0.000 0.818 36 A HN 0.571 nan 8.150 nan 0.000 0.458 37 N N -0.500 118.117 118.700 -0.138 0.000 2.043 37 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 37 N C 1.406 177.032 175.510 0.194 0.000 1.037 37 N CA 1.795 55.047 53.050 0.337 0.000 0.851 37 N CB -0.170 38.484 38.487 0.278 0.000 1.027 37 N HN 0.259 nan 8.380 nan 0.000 0.422 38 V N 1.231 121.206 119.914 0.101 0.000 3.026 38 V HA -0.149 3.971 4.120 -0.000 0.000 0.265 38 V C 1.882 178.057 176.094 0.135 0.000 1.121 38 V CA 1.037 63.395 62.300 0.096 0.000 1.142 38 V CB -0.558 31.308 31.823 0.071 0.000 0.730 38 V HN 0.355 nan 8.190 nan 0.000 0.503 39 L N -0.024 121.292 121.223 0.155 0.000 2.168 39 L HA 0.028 4.368 4.340 -0.000 0.000 0.203 39 L C 2.540 179.525 176.870 0.191 0.000 1.078 39 L CA 0.989 55.974 54.840 0.241 0.000 0.780 39 L CB -0.595 41.577 42.059 0.188 0.000 0.939 39 L HN 0.223 nan 8.230 nan 0.000 0.451 40 K N 0.694 121.201 120.400 0.179 0.000 2.442 40 K HA -0.157 4.163 4.320 -0.000 0.000 0.198 40 K C 1.430 178.060 176.600 0.050 0.000 1.044 40 K CA 1.086 57.449 56.287 0.127 0.000 0.948 40 K CB 0.202 32.812 32.500 0.184 0.000 0.762 40 K HN 0.327 nan 8.250 nan 0.000 0.472 41 E N 1.103 121.337 120.200 0.057 0.000 2.005 41 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 41 E C 1.624 178.183 176.600 -0.068 0.000 0.987 41 E CA 0.756 57.161 56.400 0.009 0.000 0.814 41 E CB -0.278 29.443 29.700 0.035 0.000 0.772 41 E HN 0.350 nan 8.360 nan 0.000 0.453 42 E N 0.639 120.769 120.200 -0.117 0.000 2.516 42 E HA -0.047 4.303 4.350 -0.000 0.000 0.199 42 E C -0.027 176.298 176.600 -0.459 0.000 1.069 42 E CA 0.416 56.628 56.400 -0.312 0.000 0.876 42 E CB -0.273 29.162 29.700 -0.442 0.000 0.843 42 E HN 0.407 nan 8.360 nan 0.000 0.530 43 G N 1.157 109.802 108.800 -0.258 0.000 2.374 43 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.289 43 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.289 43 G C 0.106 174.847 174.900 -0.266 0.000 1.004 43 G CA 0.256 45.238 45.100 -0.197 0.000 1.292 43 G HN 0.271 nan 8.290 nan 0.000 0.502 44 F N -0.172 119.772 119.950 -0.010 0.000 2.656 44 F HA 0.344 4.871 4.527 -0.000 0.000 0.291 44 F C 1.712 177.495 175.800 -0.028 0.000 1.122 44 F CA 0.447 58.435 58.000 -0.020 0.000 1.427 44 F CB 0.336 39.328 39.000 -0.013 0.000 1.125 44 F HN 0.524 nan 8.300 nan 0.000 0.583 45 I N -3.492 117.170 120.570 0.153 0.000 2.582 45 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 45 I C 0.849 177.007 176.117 0.069 0.000 1.066 45 I CA -0.953 60.406 61.300 0.098 0.000 1.053 45 I CB 2.028 40.103 38.000 0.125 0.000 1.241 45 I HN -0.259 nan 8.210 nan 0.000 0.421 46 E N 3.457 123.685 120.200 0.046 0.000 2.045 46 E HA -0.247 4.103 4.350 -0.000 0.000 0.212 46 E C 0.123 176.740 176.600 0.029 0.000 1.039 46 E CA 2.925 59.343 56.400 0.030 0.000 0.860 46 E CB 0.183 29.905 29.700 0.037 0.000 0.776 46 E HN 1.007 nan 8.360 nan 0.000 0.467 47 D N -3.201 117.230 120.400 0.052 0.000 2.970 47 D HA 0.225 4.865 4.640 -0.000 0.000 0.344 47 D C -0.969 175.414 176.300 0.137 0.000 1.365 47 D CA -0.475 53.538 54.000 0.022 0.000 0.910 47 D CB -0.092 40.657 40.800 -0.086 0.000 1.445 47 D HN 0.163 nan 8.370 nan 0.000 0.532 48 F N -1.992 117.966 119.950 0.014 0.000 2.613 48 F HA 0.819 5.346 4.527 -0.000 0.000 0.310 48 F C -1.134 174.674 175.800 0.013 0.000 1.085 48 F CA -1.029 56.981 58.000 0.015 0.000 0.945 48 F CB 2.097 41.107 39.000 0.016 0.000 1.298 48 F HN 0.354 nan 8.300 nan 0.000 0.455 49 K N 2.787 123.317 120.400 0.216 0.000 2.690 49 K HA 0.496 4.816 4.320 -0.000 0.000 0.243 49 K C -2.215 174.474 176.600 0.148 0.000 0.982 49 K CA -0.632 55.721 56.287 0.111 0.000 0.955 49 K CB 1.634 34.160 32.500 0.043 0.000 1.185 49 K HN 0.903 nan 8.250 nan 0.000 0.467 50 V N 4.195 124.213 119.914 0.172 0.000 2.389 50 V HA 0.446 4.566 4.120 -0.000 0.000 0.264 50 V C -0.945 175.194 176.094 0.074 0.000 1.049 50 V CA 0.136 62.510 62.300 0.124 0.000 0.932 50 V CB 0.594 32.497 31.823 0.133 0.000 1.011 50 V HN 0.816 nan 8.190 nan 0.000 0.475 51 E N 5.359 125.593 120.200 0.055 0.000 2.155 51 E HA 0.744 5.094 4.350 -0.000 0.000 0.264 51 E C 0.071 176.690 176.600 0.031 0.000 0.886 51 E CA -0.236 56.188 56.400 0.039 0.000 0.752 51 E CB 1.878 31.598 29.700 0.033 0.000 1.133 51 E HN 1.022 nan 8.360 nan 0.000 0.414 52 G N 1.693 110.509 108.800 0.027 0.000 2.559 52 G HA2 0.270 4.230 3.960 -0.000 0.000 0.291 52 G HA3 0.270 4.230 3.960 -0.000 0.000 0.291 52 G C -0.725 174.186 174.900 0.018 0.000 1.424 52 G CA -0.332 44.780 45.100 0.021 0.000 0.786 52 G HN 0.495 nan 8.290 nan 0.000 0.485 53 D N -2.237 118.172 120.400 0.015 0.000 2.630 53 D HA 0.050 4.690 4.640 -0.000 0.000 0.137 53 D C 1.832 178.138 176.300 0.011 0.000 1.483 53 D CA 1.518 55.526 54.000 0.013 0.000 1.490 53 D CB 0.106 40.912 40.800 0.011 0.000 1.894 53 D HN 0.483 nan 8.370 nan 0.000 0.269 54 T N -0.909 113.650 114.554 0.010 0.000 2.818 54 T HA 0.208 4.558 4.350 -0.000 0.000 0.246 54 T C 0.106 174.811 174.700 0.008 0.000 1.036 54 T CA 0.767 62.872 62.100 0.008 0.000 1.160 54 T CB -0.054 68.818 68.868 0.007 0.000 0.869 54 T HN -0.130 nan 8.240 nan 0.000 0.419 55 K N 2.710 123.115 120.400 0.009 0.000 2.290 55 K HA 0.399 4.719 4.320 -0.000 0.000 0.250 55 K C -2.802 173.805 176.600 0.011 0.000 1.092 55 K CA -2.173 54.119 56.287 0.009 0.000 1.006 55 K CB 1.400 33.904 32.500 0.008 0.000 1.549 55 K HN 0.288 nan 8.250 nan 0.000 0.436 56 P HA -0.010 nan 4.420 nan 0.000 0.264 56 P C -0.059 177.250 177.300 0.016 0.000 1.229 56 P CA -0.082 63.028 63.100 0.016 0.000 0.780 56 P CB 0.975 32.685 31.700 0.016 0.000 0.808 57 E N 4.150 124.362 120.200 0.020 0.000 4.213 57 E HA 0.521 4.870 4.350 -0.000 0.000 0.562 57 E C -0.420 176.194 176.600 0.024 0.000 0.538 57 E CA -0.169 56.243 56.400 0.020 0.000 3.571 57 E CB 0.110 29.825 29.700 0.024 0.000 2.299 57 E HN 0.306 nan 8.360 nan 0.000 0.416 58 L N 0.031 121.273 121.223 0.032 0.000 4.849 58 L HA 0.117 4.457 4.340 -0.000 0.000 0.254 58 L C -1.862 175.036 176.870 0.046 0.000 1.090 58 L CA -0.240 54.624 54.840 0.040 0.000 1.121 58 L CB 0.519 42.582 42.059 0.006 0.000 1.875 58 L HN 0.499 nan 8.230 nan 0.000 0.526 59 E N 4.657 124.907 120.200 0.083 0.000 2.238 59 E HA 0.642 4.992 4.350 -0.000 0.000 0.267 59 E C -1.980 174.693 176.600 0.123 0.000 0.887 59 E CA -0.649 55.801 56.400 0.084 0.000 0.769 59 E CB 2.243 31.989 29.700 0.076 0.000 1.187 59 E HN 0.486 nan 8.360 nan 0.000 0.416 60 L N 2.135 123.415 121.223 0.096 0.000 2.386 60 L HA 0.388 4.728 4.340 -0.000 0.000 0.271 60 L C -0.141 176.784 176.870 0.092 0.000 0.993 60 L CA -0.543 54.365 54.840 0.113 0.000 0.819 60 L CB 2.076 44.178 42.059 0.073 0.000 1.294 60 L HN 0.425 nan 8.230 nan 0.000 0.414 61 T N 3.899 118.511 114.554 0.097 0.000 2.853 61 T HA 0.474 4.824 4.350 -0.000 0.000 0.317 61 T C 0.171 174.910 174.700 0.064 0.000 1.059 61 T CA -0.648 61.502 62.100 0.083 0.000 0.954 61 T CB 0.238 69.151 68.868 0.076 0.000 0.994 61 T HN 0.118 nan 8.240 nan 0.000 0.479 62 L N 2.749 123.999 121.223 0.045 0.000 2.492 62 L HA 0.277 4.617 4.340 -0.000 0.000 0.280 62 L C 0.767 177.568 176.870 -0.114 0.000 1.240 62 L CA 0.539 55.338 54.840 -0.067 0.000 0.831 62 L CB -0.378 41.586 42.059 -0.159 0.000 1.100 62 L HN 0.550 nan 8.230 nan 0.000 0.505 63 K N 2.084 122.349 120.400 -0.225 0.000 2.274 63 K HA 0.486 4.806 4.320 -0.000 0.000 0.262 63 K C -1.424 175.009 176.600 -0.279 0.000 0.961 63 K CA -0.359 55.849 56.287 -0.132 0.000 0.833 63 K CB 1.376 33.857 32.500 -0.033 0.000 1.102 63 K HN 0.253 nan 8.250 nan 0.000 0.436 64 Y N 2.177 122.544 120.300 0.111 0.000 2.364 64 Y HA 0.286 4.836 4.550 -0.000 0.000 0.340 64 Y C 0.078 176.105 175.900 0.213 0.000 0.975 64 Y CA -0.791 57.389 58.100 0.133 0.000 1.089 64 Y CB 1.022 39.535 38.460 0.088 0.000 1.192 64 Y HN 0.589 nan 8.280 nan 0.000 0.454 65 F N 1.065 121.111 119.950 0.159 0.000 2.138 65 F HA 0.220 4.747 4.527 -0.000 0.000 0.212 65 F C 0.942 176.793 175.800 0.085 0.000 1.162 65 F CA 0.188 58.245 58.000 0.096 0.000 1.251 65 F CB 0.035 39.071 39.000 0.059 0.000 1.676 65 F HN 0.312 nan 8.300 nan 0.000 0.409 66 Q N 1.785 121.235 119.800 -0.584 0.000 2.516 66 Q HA 0.200 4.540 4.340 -0.000 0.000 0.245 66 Q C 0.807 176.685 176.000 -0.203 0.000 0.958 66 Q CA 0.734 56.166 55.803 -0.619 0.000 0.959 66 Q CB -1.059 27.333 28.738 -0.576 0.000 1.403 66 Q HN 0.892 nan 8.270 nan 0.000 0.405 67 G N 1.267 110.020 108.800 -0.079 0.000 2.198 67 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 67 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 67 G C 0.061 174.993 174.900 0.053 0.000 1.025 67 G CA 0.845 45.940 45.100 -0.008 0.000 0.769 67 G HN 0.331 nan 8.290 nan 0.000 0.507 68 K N -0.538 119.938 120.400 0.127 0.000 2.536 68 K HA 0.818 5.138 4.320 -0.000 0.000 0.269 68 K C 0.051 176.807 176.600 0.261 0.000 0.965 68 K CA -0.082 56.305 56.287 0.167 0.000 0.860 68 K CB 1.185 33.735 32.500 0.083 0.000 1.423 68 K HN 1.015 nan 8.250 nan 0.000 0.438 69 A N 1.856 124.801 122.820 0.209 0.000 2.425 69 A HA 0.221 4.541 4.320 -0.000 0.000 0.249 69 A C 0.985 178.597 177.584 0.047 0.000 1.084 69 A CA 0.158 52.217 52.037 0.036 0.000 0.781 69 A CB 0.551 19.559 19.000 0.014 0.000 1.019 69 A HN 0.728 nan 8.150 nan 0.000 0.490 70 V N 3.083 123.005 119.914 0.012 0.000 2.759 70 V HA -0.057 4.063 4.120 -0.000 0.000 0.256 70 V C 0.735 176.906 176.094 0.129 0.000 1.080 70 V CA 1.824 64.191 62.300 0.112 0.000 1.101 70 V CB -0.266 31.632 31.823 0.126 0.000 0.698 70 V HN 0.570 nan 8.190 nan 0.000 0.477 71 V N 2.320 122.257 119.914 0.039 0.000 2.267 71 V HA 0.283 4.402 4.120 -0.000 0.000 0.254 71 V C 1.395 177.477 176.094 -0.020 0.000 1.144 71 V CA -0.354 61.930 62.300 -0.026 0.000 0.992 71 V CB 0.268 32.028 31.823 -0.104 0.000 1.199 71 V HN 0.479 nan 8.190 nan 0.000 0.493 72 E N 2.061 122.267 120.200 0.010 0.000 2.023 72 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 72 E C 0.519 177.111 176.600 -0.015 0.000 1.003 72 E CA 1.253 57.661 56.400 0.013 0.000 0.809 72 E CB 0.161 29.881 29.700 0.034 0.000 0.755 72 E HN 0.656 nan 8.360 nan 0.000 0.449 73 S N -0.132 115.543 115.700 -0.042 0.000 2.538 73 S HA 0.622 5.092 4.470 -0.000 0.000 0.288 73 S C -0.341 174.197 174.600 -0.104 0.000 1.108 73 S CA -0.665 57.505 58.200 -0.050 0.000 0.971 73 S CB 2.262 65.451 63.200 -0.018 0.000 1.041 73 S HN 0.155 nan 8.310 nan 0.000 0.483 74 I N 2.091 122.605 120.570 -0.093 0.000 2.569 74 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 74 I C -1.205 174.863 176.117 -0.082 0.000 1.088 74 I CA -0.229 61.004 61.300 -0.113 0.000 1.047 74 I CB 1.645 39.565 38.000 -0.134 0.000 1.237 74 I HN 0.494 nan 8.210 nan 0.000 0.421 75 Q N 4.907 124.659 119.800 -0.081 0.000 3.252 75 Q HA 0.642 4.982 4.340 -0.000 0.000 0.324 75 Q C -1.299 174.624 176.000 -0.128 0.000 0.963 75 Q CA -0.766 54.972 55.803 -0.109 0.000 0.820 75 Q CB 2.013 30.662 28.738 -0.148 0.000 1.497 75 Q HN 0.463 nan 8.270 nan 0.000 0.484 76 R N -0.259 120.136 120.500 -0.175 0.000 2.668 76 R HA 0.570 4.910 4.340 -0.000 0.000 0.272 76 R C -0.614 175.544 176.300 -0.237 0.000 1.019 76 R CA -0.094 55.907 56.100 -0.166 0.000 0.894 76 R CB 1.371 31.602 30.300 -0.115 0.000 1.228 76 R HN 0.469 nan 8.270 nan 0.000 0.460 77 V N -0.196 119.587 119.914 -0.218 0.000 3.261 77 V HA 0.221 4.341 4.120 -0.000 0.000 0.212 77 V C 0.734 176.730 176.094 -0.164 0.000 1.381 77 V CA 0.214 62.370 62.300 -0.240 0.000 1.322 77 V CB 0.115 31.746 31.823 -0.320 0.000 1.188 77 V HN 0.655 nan 8.190 nan 0.000 0.520 78 S N 3.220 118.836 115.700 -0.141 0.000 4.087 78 S HA 0.240 4.710 4.470 -0.000 0.000 0.213 78 S C 0.566 175.094 174.600 -0.122 0.000 1.415 78 S CA -0.587 57.521 58.200 -0.153 0.000 0.893 78 S CB -0.802 62.293 63.200 -0.174 0.000 1.529 78 S HN 0.521 nan 8.310 nan 0.000 0.457 79 R N 2.023 122.457 120.500 -0.111 0.000 2.539 79 R HA 0.352 4.692 4.340 -0.000 0.000 0.275 79 R C -2.267 173.987 176.300 -0.076 0.000 1.077 79 R CA -1.424 54.626 56.100 -0.084 0.000 1.097 79 R CB -0.336 29.918 30.300 -0.078 0.000 1.018 79 R HN 0.115 nan 8.270 nan 0.000 0.483 80 P HA -0.124 nan 4.420 nan 0.000 0.218 80 P C 0.957 178.234 177.300 -0.038 0.000 1.148 80 P CA 1.709 64.785 63.100 -0.041 0.000 0.822 80 P CB -0.014 31.669 31.700 -0.027 0.000 0.784 81 G N -1.362 107.414 108.800 -0.040 0.000 3.124 81 G HA2 0.181 4.141 3.960 -0.000 0.000 0.212 81 G HA3 0.181 4.141 3.960 -0.000 0.000 0.212 81 G C 0.169 175.044 174.900 -0.042 0.000 1.181 81 G CA 0.059 45.138 45.100 -0.034 0.000 0.803 81 G HN 0.311 nan 8.290 nan 0.000 0.529 82 L N 0.209 121.397 121.223 -0.058 0.000 3.762 82 L HA 0.179 4.519 4.340 -0.000 0.000 0.223 82 L C -1.116 175.685 176.870 -0.115 0.000 1.010 82 L CA -0.707 54.090 54.840 -0.072 0.000 1.379 82 L CB 0.568 42.589 42.059 -0.063 0.000 1.804 82 L HN -0.010 nan 8.230 nan 0.000 0.720 83 R N 4.157 124.566 120.500 -0.153 0.000 2.410 83 R HA 0.622 4.962 4.340 -0.000 0.000 0.288 83 R C -0.457 175.607 176.300 -0.393 0.000 1.051 83 R CA -0.586 55.338 56.100 -0.294 0.000 1.021 83 R CB 1.846 31.931 30.300 -0.359 0.000 1.032 83 R HN 0.369 nan 8.270 nan 0.000 0.481 84 I N 3.473 123.782 120.570 -0.434 0.000 2.378 84 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 84 I C -0.338 175.502 176.117 -0.462 0.000 0.992 84 I CA -0.878 60.222 61.300 -0.333 0.000 1.154 84 I CB 0.693 38.605 38.000 -0.147 0.000 1.315 84 I HN 0.458 nan 8.210 nan 0.000 0.448 85 Y N 4.436 124.744 120.300 0.015 0.000 2.528 85 Y HA 0.631 5.180 4.550 -0.000 0.000 0.335 85 Y C 0.181 176.094 175.900 0.021 0.000 1.093 85 Y CA -0.844 57.267 58.100 0.017 0.000 1.134 85 Y CB 2.253 40.720 38.460 0.011 0.000 1.253 85 Y HN 0.368 nan 8.280 nan 0.000 0.478 86 K N 1.784 122.295 120.400 0.185 0.000 2.543 86 K HA 0.420 4.740 4.320 -0.000 0.000 0.255 86 K C -1.121 175.528 176.600 0.081 0.000 0.934 86 K CA -1.011 55.340 56.287 0.107 0.000 0.810 86 K CB 2.884 35.432 32.500 0.080 0.000 1.315 86 K HN 0.647 nan 8.250 nan 0.000 0.433 87 R N 1.328 121.862 120.500 0.057 0.000 2.637 87 R HA 0.066 4.406 4.340 -0.000 0.000 0.269 87 R C 1.429 177.746 176.300 0.029 0.000 1.089 87 R CA -0.163 55.960 56.100 0.037 0.000 1.177 87 R CB 0.488 30.805 30.300 0.028 0.000 1.091 87 R HN 0.650 nan 8.270 nan 0.000 0.540 88 K N 0.276 120.689 120.400 0.021 0.000 2.189 88 K HA -0.255 4.064 4.320 -0.000 0.000 0.207 88 K C 0.279 176.886 176.600 0.012 0.000 1.046 88 K CA 2.372 58.668 56.287 0.015 0.000 0.928 88 K CB -0.157 32.349 32.500 0.010 0.000 0.720 88 K HN 0.507 nan 8.250 nan 0.000 0.458 89 D N 1.290 121.698 120.400 0.012 0.000 2.149 89 D HA -0.076 4.564 4.640 -0.000 0.000 0.206 89 D C 1.596 177.902 176.300 0.010 0.000 0.967 89 D CA 0.976 54.981 54.000 0.009 0.000 0.848 89 D CB -0.199 40.607 40.800 0.009 0.000 0.998 89 D HN 0.367 nan 8.370 nan 0.000 0.474 90 E N 0.690 120.901 120.200 0.018 0.000 2.267 90 E HA -0.066 4.284 4.350 -0.000 0.000 0.197 90 E C 0.260 176.871 176.600 0.019 0.000 0.998 90 E CA 0.101 56.515 56.400 0.022 0.000 0.830 90 E CB -0.250 29.470 29.700 0.033 0.000 0.751 90 E HN 0.331 nan 8.360 nan 0.000 0.491 91 L N 3.917 125.150 121.223 0.016 0.000 2.737 91 L HA -0.023 4.317 4.340 -0.000 0.000 0.279 91 L C -1.914 174.940 176.870 -0.026 0.000 1.200 91 L CA -0.844 54.000 54.840 0.006 0.000 0.952 91 L CB -0.860 41.200 42.059 0.002 0.000 1.240 91 L HN -0.099 nan 8.230 nan 0.000 0.486 92 P HA 0.116 nan 4.420 nan 0.000 0.276 92 P C -0.873 176.298 177.300 -0.215 0.000 1.243 92 P CA -0.508 62.527 63.100 -0.108 0.000 0.768 92 P CB 0.916 32.564 31.700 -0.088 0.000 0.856 93 K N 2.645 122.951 120.400 -0.157 0.000 2.118 93 K HA 0.467 4.787 4.320 -0.000 0.000 0.264 93 K C -0.409 176.069 176.600 -0.203 0.000 1.000 93 K CA -1.045 55.149 56.287 -0.155 0.000 0.929 93 K CB 0.534 32.986 32.500 -0.080 0.000 1.021 93 K HN 0.211 nan 8.250 nan 0.000 0.463 94 V N 3.420 123.224 119.914 -0.182 0.000 2.483 94 V HA 0.230 4.350 4.120 -0.000 0.000 0.297 94 V C 0.723 176.787 176.094 -0.050 0.000 1.027 94 V CA -0.818 61.386 62.300 -0.160 0.000 0.855 94 V CB 0.759 32.441 31.823 -0.236 0.000 0.995 94 V HN 0.901 nan 8.190 nan 0.000 0.424 95 M N 2.614 122.204 119.600 -0.018 0.000 2.856 95 M HA -0.250 4.229 4.480 -0.000 0.000 0.189 95 M C 0.604 176.902 176.300 -0.003 0.000 0.612 95 M CA 0.931 56.234 55.300 0.005 0.000 0.673 95 M CB -1.122 31.491 32.600 0.022 0.000 2.440 95 M HN 1.560 nan 8.290 nan 0.000 0.437 96 A N -0.304 122.505 122.820 -0.019 0.000 1.977 96 A HA 0.254 4.574 4.320 -0.000 0.000 0.256 96 A C 1.192 178.769 177.584 -0.012 0.000 1.365 96 A CA 1.308 53.335 52.037 -0.018 0.000 0.721 96 A CB -1.919 17.076 19.000 -0.008 0.000 1.192 96 A HN 2.394 nan 8.150 nan 0.000 0.289 97 G N -0.414 108.375 108.800 -0.019 0.000 2.752 97 G HA2 0.093 4.053 3.960 -0.000 0.000 0.234 97 G HA3 0.093 4.053 3.960 -0.000 0.000 0.234 97 G C 0.653 175.556 174.900 0.006 0.000 1.367 97 G CA 0.347 45.442 45.100 -0.009 0.000 0.879 97 G HN 2.274 nan 8.290 nan 0.000 0.563 98 L N -2.292 118.940 121.223 0.014 0.000 3.370 98 L HA -0.210 4.130 4.340 -0.000 0.000 0.308 98 L C 1.920 178.835 176.870 0.075 0.000 4.222 98 L CA 2.370 57.230 54.840 0.033 0.000 1.163 98 L CB -1.519 40.560 42.059 0.033 0.000 3.373 98 L HN 2.106 nan 8.230 nan 0.000 0.809 99 G N -0.095 108.748 108.800 0.072 0.000 2.377 99 G HA2 0.594 4.554 3.960 -0.000 0.000 0.299 99 G HA3 0.594 4.554 3.960 -0.000 0.000 0.299 99 G C -0.776 174.165 174.900 0.068 0.000 1.150 99 G CA 0.264 45.429 45.100 0.108 0.000 0.847 99 G HN 0.437 nan 8.290 nan 0.000 0.501 100 I N -0.369 120.278 120.570 0.127 0.000 3.023 100 I HA 0.948 5.118 4.170 -0.000 0.000 0.312 100 I C -0.022 176.106 176.117 0.018 0.000 1.056 100 I CA -1.873 59.468 61.300 0.068 0.000 1.033 100 I CB 2.151 40.233 38.000 0.137 0.000 1.233 100 I HN 0.683 nan 8.210 nan 0.000 0.462 101 A N 2.699 125.504 122.820 -0.024 0.000 2.435 101 A HA 0.812 5.131 4.320 -0.000 0.000 0.304 101 A C -0.695 176.919 177.584 0.049 0.000 1.064 101 A CA -0.344 51.694 52.037 0.002 0.000 0.727 101 A CB 1.516 20.408 19.000 -0.181 0.000 1.284 101 A HN 1.716 nan 8.150 nan 0.000 0.415 102 V N 0.934 120.899 119.914 0.086 0.000 2.472 102 V HA 0.884 5.004 4.120 -0.000 0.000 0.290 102 V C -0.091 176.045 176.094 0.070 0.000 1.037 102 V CA -0.205 62.134 62.300 0.066 0.000 0.908 102 V CB 0.762 32.616 31.823 0.052 0.000 0.985 102 V HN 1.801 nan 8.190 nan 0.000 0.454 103 V N 1.511 121.459 119.914 0.057 0.000 3.114 103 V HA 0.829 4.949 4.120 -0.000 0.000 0.308 103 V C -0.334 175.793 176.094 0.055 0.000 1.168 103 V CA -0.300 62.037 62.300 0.062 0.000 1.015 103 V CB 1.570 33.431 31.823 0.063 0.000 1.050 103 V HN 1.184 nan 8.190 nan 0.000 0.433 104 S N 1.451 117.192 115.700 0.068 0.000 2.451 104 S HA 0.872 5.342 4.470 -0.000 0.000 0.301 104 S C -0.151 174.486 174.600 0.061 0.000 1.116 104 S CA 0.371 58.608 58.200 0.061 0.000 1.093 104 S CB 0.945 64.186 63.200 0.069 0.000 1.017 104 S HN 1.786 nan 8.310 nan 0.000 0.482 105 T N 0.478 115.057 114.554 0.040 0.000 2.838 105 T HA 0.438 4.788 4.350 -0.000 0.000 0.292 105 T C 1.190 175.900 174.700 0.017 0.000 1.113 105 T CA -0.056 62.061 62.100 0.028 0.000 1.008 105 T CB 0.865 69.748 68.868 0.025 0.000 1.259 105 T HN 0.521 nan 8.240 nan 0.000 0.520 106 S N 0.187 115.891 115.700 0.007 0.000 2.419 106 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 106 S C 1.782 176.386 174.600 0.006 0.000 1.016 106 S CA 0.871 59.072 58.200 0.002 0.000 0.974 106 S CB -0.553 62.643 63.200 -0.005 0.000 0.786 106 S HN 0.779 nan 8.310 nan 0.000 0.492 107 K N 1.924 122.329 120.400 0.009 0.000 2.155 107 K HA 0.173 4.493 4.320 -0.000 0.000 0.203 107 K C 0.954 177.563 176.600 0.014 0.000 1.052 107 K CA 0.991 57.284 56.287 0.010 0.000 0.948 107 K CB -0.178 32.328 32.500 0.011 0.000 0.728 107 K HN 0.543 nan 8.250 nan 0.000 0.448 108 G N -0.930 107.880 108.800 0.017 0.000 2.352 108 G HA2 0.099 4.059 3.960 -0.000 0.000 0.283 108 G HA3 0.099 4.059 3.960 -0.000 0.000 0.283 108 G C -1.810 173.105 174.900 0.024 0.000 1.308 108 G CA -0.673 44.439 45.100 0.020 0.000 0.892 108 G HN -0.078 nan 8.290 nan 0.000 0.504 109 V N 1.087 121.015 119.914 0.025 0.000 2.347 109 V HA 0.770 4.890 4.120 -0.000 0.000 0.280 109 V C 0.286 176.398 176.094 0.029 0.000 1.021 109 V CA 0.386 62.702 62.300 0.028 0.000 0.847 109 V CB 0.357 32.193 31.823 0.021 0.000 0.990 109 V HN 1.097 nan 8.190 nan 0.000 0.444 110 M N 2.198 121.819 119.600 0.033 0.000 3.604 110 M HA 0.538 5.018 4.480 -0.000 0.000 0.301 110 M C -0.173 176.150 176.300 0.038 0.000 1.414 110 M CA -0.632 54.690 55.300 0.036 0.000 0.860 110 M CB 0.635 33.253 32.600 0.031 0.000 1.797 110 M HN 0.125 nan 8.290 nan 0.000 0.489 111 T N 0.968 115.545 114.554 0.038 0.000 2.908 111 T HA 0.009 4.359 4.350 -0.000 0.000 0.325 111 T C 0.513 175.227 174.700 0.023 0.000 1.092 111 T CA 0.902 63.024 62.100 0.037 0.000 1.125 111 T CB 0.215 69.102 68.868 0.030 0.000 1.016 111 T HN 0.856 nan 8.240 nan 0.000 0.550 112 D N 0.940 121.347 120.400 0.012 0.000 2.097 112 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 112 D C 2.213 178.510 176.300 -0.006 0.000 0.989 112 D CA 1.014 55.010 54.000 -0.007 0.000 0.827 112 D CB 0.042 40.816 40.800 -0.044 0.000 0.966 112 D HN 0.353 nan 8.370 nan 0.000 0.456 113 R N 0.535 121.031 120.500 -0.005 0.000 2.080 113 R HA -0.111 4.229 4.340 -0.000 0.000 0.236 113 R C 2.068 178.368 176.300 -0.000 0.000 1.137 113 R CA 1.629 57.725 56.100 -0.005 0.000 0.943 113 R CB -0.990 29.307 30.300 -0.006 0.000 0.846 113 R HN 0.239 nan 8.270 nan 0.000 0.431 114 A N 0.302 123.125 122.820 0.005 0.000 2.186 114 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 114 A C 2.192 179.781 177.584 0.008 0.000 1.159 114 A CA 1.692 53.733 52.037 0.007 0.000 0.680 114 A CB -0.443 18.564 19.000 0.012 0.000 0.787 114 A HN 0.553 nan 8.150 nan 0.000 0.467 115 A N -0.538 122.287 122.820 0.009 0.000 1.935 115 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 115 A C 2.154 179.743 177.584 0.007 0.000 1.178 115 A CA 0.816 52.860 52.037 0.011 0.000 0.640 115 A CB -0.217 18.792 19.000 0.015 0.000 0.825 115 A HN 0.478 nan 8.150 nan 0.000 0.447 116 R N -0.475 120.027 120.500 0.003 0.000 2.275 116 R HA -0.021 4.319 4.340 -0.000 0.000 0.199 116 R C 2.258 178.559 176.300 0.001 0.000 0.989 116 R CA 0.805 56.905 56.100 0.001 0.000 1.016 116 R CB -0.122 30.176 30.300 -0.003 0.000 0.918 116 R HN 0.775 nan 8.270 nan 0.000 0.473 117 Q N 0.876 120.677 119.800 0.001 0.000 1.967 117 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 117 Q C 1.375 177.376 176.000 0.002 0.000 0.985 117 Q CA 1.848 57.652 55.803 0.001 0.000 0.839 117 Q CB -0.041 28.697 28.738 0.001 0.000 0.906 117 Q HN 0.287 nan 8.270 nan 0.000 0.423 118 A N 0.074 122.896 122.820 0.004 0.000 2.337 118 A HA 0.357 4.677 4.320 -0.000 0.000 0.227 118 A C 0.711 178.298 177.584 0.005 0.000 1.259 118 A CA 0.524 52.564 52.037 0.004 0.000 0.870 118 A CB -0.576 18.427 19.000 0.005 0.000 0.927 118 A HN 0.584 nan 8.150 nan 0.000 0.497 119 G N -0.250 108.553 108.800 0.005 0.000 2.345 119 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.205 119 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.205 119 G C -0.537 174.367 174.900 0.007 0.000 0.534 119 G CA 0.629 45.732 45.100 0.005 0.000 0.968 119 G HN 0.663 nan 8.290 nan 0.000 0.330 120 L N 1.043 122.272 121.223 0.010 0.000 2.469 120 L HA 0.840 5.180 4.340 -0.000 0.000 0.256 120 L C 0.715 177.597 176.870 0.020 0.000 1.006 120 L CA -0.631 54.217 54.840 0.013 0.000 0.832 120 L CB 2.401 44.469 42.059 0.015 0.000 1.421 120 L HN 0.715 nan 8.230 nan 0.000 0.410 121 G N -0.558 108.255 108.800 0.023 0.000 2.400 121 G HA2 0.742 4.701 3.960 -0.000 0.000 0.333 121 G HA3 0.742 4.701 3.960 -0.000 0.000 0.333 121 G C -0.878 174.055 174.900 0.056 0.000 1.143 121 G CA -0.416 44.707 45.100 0.038 0.000 0.914 121 G HN 0.819 nan 8.290 nan 0.000 0.480 122 G N -0.096 108.760 108.800 0.094 0.000 2.720 122 G HA2 0.483 4.443 3.960 -0.000 0.000 0.295 122 G HA3 0.483 4.443 3.960 -0.000 0.000 0.295 122 G C -0.979 174.043 174.900 0.203 0.000 1.437 122 G CA -0.737 44.440 45.100 0.129 0.000 0.886 122 G HN 0.668 nan 8.290 nan 0.000 0.509 123 E N 1.882 122.254 120.200 0.286 0.000 2.238 123 E HA 0.080 4.430 4.350 -0.000 0.000 0.264 123 E C 0.363 177.004 176.600 0.069 0.000 1.136 123 E CA -0.605 55.909 56.400 0.191 0.000 0.929 123 E CB 0.164 30.000 29.700 0.226 0.000 1.010 123 E HN 0.229 nan 8.360 nan 0.000 0.440 124 I N 6.598 127.193 120.570 0.042 0.000 2.662 124 I HA -0.101 4.068 4.170 -0.000 0.000 0.285 124 I C 1.345 177.483 176.117 0.035 0.000 1.161 124 I CA 0.463 61.812 61.300 0.082 0.000 1.415 124 I CB -0.208 37.882 38.000 0.150 0.000 1.385 124 I HN 0.748 nan 8.210 nan 0.000 0.552 125 I N 5.468 126.071 120.570 0.055 0.000 2.364 125 I HA -0.028 4.142 4.170 -0.000 0.000 0.241 125 I C 0.807 176.914 176.117 -0.016 0.000 1.082 125 I CA 1.259 62.565 61.300 0.009 0.000 1.401 125 I CB 0.254 38.264 38.000 0.016 0.000 1.126 125 I HN 0.774 nan 8.210 nan 0.000 0.429 126 C N -2.148 117.187 119.300 0.057 0.000 3.311 126 C HA 0.508 4.968 4.460 -0.000 0.000 0.325 126 C C -1.408 173.774 174.990 0.321 0.000 1.352 126 C CA -1.077 57.954 59.018 0.023 0.000 1.308 126 C CB 1.125 28.853 27.740 -0.019 0.000 1.619 126 C HN 0.223 nan 8.230 nan 0.000 0.469 127 Y N 1.398 121.661 120.300 -0.061 0.000 2.464 127 Y HA 0.573 5.123 4.550 -0.000 0.000 0.326 127 Y C 0.181 176.016 175.900 -0.110 0.000 0.969 127 Y CA -1.400 56.663 58.100 -0.062 0.000 1.270 127 Y CB 1.021 39.455 38.460 -0.043 0.000 1.103 127 Y HN 0.647 nan 8.280 nan 0.000 0.491 128 V N 3.129 123.035 119.914 -0.013 0.000 2.498 128 V HA 0.752 4.872 4.120 -0.000 0.000 0.279 128 V C 0.618 176.591 176.094 -0.201 0.000 1.048 128 V CA -0.773 61.370 62.300 -0.260 0.000 0.967 128 V CB 0.677 32.140 31.823 -0.600 0.000 0.988 128 V HN 0.820 nan 8.190 nan 0.000 0.473 129 A N 0.000 122.708 122.820 -0.187 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 129 A CB 0.000 19.005 19.000 0.008 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486