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 1ha7_1_S DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS IADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSXXXXXXX DATA SEQUENCE XXXXXGDAAT EANSYLDYAI NALS 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 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 1 M CB 0.000 32.534 32.600 -0.111 0.000 1.302 2 K N 2.759 123.110 120.400 -0.082 0.000 2.161 2 K HA 0.368 4.688 4.320 -0.000 0.000 0.260 2 K C -0.857 175.698 176.600 -0.075 0.000 1.158 2 K CA 1.112 57.356 56.287 -0.072 0.000 1.172 2 K CB -0.340 32.117 32.500 -0.071 0.000 0.917 2 K HN 0.638 nan 8.250 nan 0.000 0.410 3 T N 1.672 116.183 114.554 -0.070 0.000 2.923 3 T HA 0.390 4.739 4.350 -0.000 0.000 0.311 3 T C -2.188 172.467 174.700 -0.075 0.000 1.183 3 T CA -1.893 60.165 62.100 -0.070 0.000 1.020 3 T CB 1.792 70.614 68.868 -0.077 0.000 1.165 3 T HN 0.098 nan 8.240 nan 0.000 0.482 4 P HA -0.100 nan 4.420 nan 0.000 0.215 4 P C 1.722 178.952 177.300 -0.117 0.000 1.163 4 P CA 1.165 64.203 63.100 -0.104 0.000 0.894 4 P CB 0.008 31.628 31.700 -0.133 0.000 0.791 5 L N -1.352 119.790 121.223 -0.136 0.000 2.027 5 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 5 L C 2.661 179.484 176.870 -0.077 0.000 1.074 5 L CA 2.369 57.138 54.840 -0.117 0.000 0.745 5 L CB -2.018 39.973 42.059 -0.114 0.000 0.898 5 L HN 0.157 nan 8.230 nan 0.000 0.433 6 T N -3.123 111.390 114.554 -0.069 0.000 2.867 6 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 6 T C 1.707 176.374 174.700 -0.055 0.000 1.057 6 T CA 0.840 62.905 62.100 -0.057 0.000 1.136 6 T CB -0.170 68.663 68.868 -0.057 0.000 0.874 6 T HN 0.226 nan 8.240 nan 0.000 0.466 7 E N 1.621 121.786 120.200 -0.058 0.000 2.077 7 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 7 E C 2.672 179.244 176.600 -0.048 0.000 0.989 7 E CA 1.314 57.684 56.400 -0.051 0.000 0.800 7 E CB -0.659 29.010 29.700 -0.050 0.000 0.746 7 E HN 0.716 nan 8.360 nan 0.000 0.452 8 A N 1.075 123.862 122.820 -0.055 0.000 1.902 8 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 8 A C 2.613 180.169 177.584 -0.045 0.000 1.181 8 A CA 1.511 53.517 52.037 -0.051 0.000 0.623 8 A CB -0.666 18.296 19.000 -0.065 0.000 0.818 8 A HN 0.131 nan 8.150 nan 0.000 0.443 9 V N -0.152 119.734 119.914 -0.047 0.000 2.358 9 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 9 V C 2.782 178.848 176.094 -0.047 0.000 1.047 9 V CA 2.243 64.516 62.300 -0.046 0.000 1.035 9 V CB -0.733 31.063 31.823 -0.044 0.000 0.658 9 V HN 0.566 nan 8.190 nan 0.000 0.452 10 S N 1.044 116.717 115.700 -0.045 0.000 2.368 10 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 10 S C 1.939 176.517 174.600 -0.038 0.000 1.030 10 S CA 1.951 60.126 58.200 -0.042 0.000 0.999 10 S CB -0.421 62.755 63.200 -0.040 0.000 0.844 10 S HN 0.714 nan 8.310 nan 0.000 0.459 11 I N 1.272 121.822 120.570 -0.035 0.000 2.315 11 I HA 0.062 4.232 4.170 -0.000 0.000 0.248 11 I C 2.301 178.401 176.117 -0.028 0.000 1.117 11 I CA 1.196 62.479 61.300 -0.029 0.000 1.404 11 I CB -1.040 36.945 38.000 -0.025 0.000 1.071 11 I HN 0.145 nan 8.210 nan 0.000 0.419 12 A N 0.640 123.441 122.820 -0.032 0.000 1.898 12 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 12 A C 2.082 179.636 177.584 -0.049 0.000 1.181 12 A CA 2.089 54.107 52.037 -0.032 0.000 0.620 12 A CB -1.035 17.945 19.000 -0.032 0.000 0.819 12 A HN 0.539 nan 8.150 nan 0.000 0.442 13 D N -0.712 119.653 120.400 -0.058 0.000 2.144 13 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 13 D C 2.158 178.426 176.300 -0.053 0.000 0.978 13 D CA 1.521 55.480 54.000 -0.069 0.000 0.833 13 D CB -0.140 40.620 40.800 -0.066 0.000 0.961 13 D HN 0.311 nan 8.370 nan 0.000 0.470 14 S N -0.817 114.859 115.700 -0.040 0.000 2.400 14 S HA -0.191 4.279 4.470 -0.000 0.000 0.232 14 S C 1.603 176.188 174.600 -0.026 0.000 1.025 14 S CA 1.348 59.530 58.200 -0.031 0.000 0.993 14 S CB -0.202 62.983 63.200 -0.026 0.000 0.808 14 S HN 0.368 nan 8.310 nan 0.000 0.478 15 Q N -0.481 119.304 119.800 -0.026 0.000 2.319 15 Q HA 0.336 4.676 4.340 -0.000 0.000 0.202 15 Q C 1.131 177.119 176.000 -0.020 0.000 0.896 15 Q CA 0.293 56.086 55.803 -0.017 0.000 0.942 15 Q CB 0.377 29.110 28.738 -0.009 0.000 1.083 15 Q HN 0.581 nan 8.270 nan 0.000 0.510 16 G N 1.957 110.732 108.800 -0.041 0.000 2.273 16 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.280 16 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.280 16 G C -0.264 174.604 174.900 -0.054 0.000 1.047 16 G CA 0.227 45.292 45.100 -0.057 0.000 0.869 16 G HN 0.197 nan 8.290 nan 0.000 0.502 17 R N -1.481 118.990 120.500 -0.048 0.000 2.732 17 R HA 0.684 5.024 4.340 -0.000 0.000 0.278 17 R C -0.034 176.248 176.300 -0.029 0.000 0.976 17 R CA -0.940 55.168 56.100 0.013 0.000 0.963 17 R CB 0.986 31.314 30.300 0.046 0.000 1.150 17 R HN 0.065 nan 8.270 nan 0.000 0.478 18 F N 1.082 121.025 119.950 -0.012 0.000 2.403 18 F HA 0.203 4.730 4.527 -0.000 0.000 0.320 18 F C 0.932 176.721 175.800 -0.017 0.000 1.176 18 F CA -0.267 57.725 58.000 -0.013 0.000 1.206 18 F CB 0.449 39.442 39.000 -0.011 0.000 1.235 18 F HN 0.121 nan 8.300 nan 0.000 0.565 19 L N 1.428 122.749 121.223 0.164 0.000 2.467 19 L HA 0.268 4.608 4.340 -0.000 0.000 0.270 19 L C 0.385 177.301 176.870 0.078 0.000 1.205 19 L CA -0.056 54.829 54.840 0.076 0.000 0.828 19 L CB 0.466 42.549 42.059 0.040 0.000 1.101 19 L HN 0.791 nan 8.230 nan 0.000 0.479 20 S N -0.990 114.730 115.700 0.034 0.000 2.900 20 S HA 0.301 4.771 4.470 -0.000 0.000 0.320 20 S C 0.898 175.495 174.600 -0.005 0.000 1.130 20 S CA -0.070 58.143 58.200 0.021 0.000 0.863 20 S CB 1.102 64.318 63.200 0.027 0.000 1.295 20 S HN 0.644 nan 8.310 nan 0.000 0.596 21 S N 0.714 116.415 115.700 0.000 0.000 2.374 21 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 21 S C 1.719 176.311 174.600 -0.013 0.000 1.037 21 S CA 2.136 60.335 58.200 -0.001 0.000 1.024 21 S CB -1.852 61.361 63.200 0.023 0.000 0.861 21 S HN 0.756 nan 8.310 nan 0.000 0.456 22 T N 2.547 117.097 114.554 -0.006 0.000 2.580 22 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 22 T C 1.765 176.444 174.700 -0.035 0.000 1.063 22 T CA 1.985 64.079 62.100 -0.009 0.000 1.170 22 T CB -0.696 68.169 68.868 -0.004 0.000 0.863 22 T HN 0.560 nan 8.240 nan 0.000 0.418 23 E N 0.693 120.868 120.200 -0.043 0.000 2.160 23 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 23 E C 2.056 178.585 176.600 -0.118 0.000 0.991 23 E CA 0.732 57.094 56.400 -0.064 0.000 0.810 23 E CB -0.438 29.234 29.700 -0.047 0.000 0.742 23 E HN 0.516 nan 8.360 nan 0.000 0.466 24 I N 0.460 120.937 120.570 -0.155 0.000 2.315 24 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 24 I C 2.181 178.011 176.117 -0.478 0.000 1.117 24 I CA 1.127 62.227 61.300 -0.333 0.000 1.404 24 I CB -0.195 37.605 38.000 -0.334 0.000 1.071 24 I HN 0.156 nan 8.210 nan 0.000 0.419 25 Q N -0.019 119.664 119.800 -0.195 0.000 2.167 25 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 25 Q C 2.387 178.393 176.000 0.010 0.000 0.970 25 Q CA 1.190 57.002 55.803 0.016 0.000 0.855 25 Q CB 0.026 28.822 28.738 0.096 0.000 0.911 25 Q HN 0.373 nan 8.270 nan 0.000 0.438 26 V N 0.832 120.711 119.914 -0.059 0.000 2.343 26 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 26 V C 2.242 178.268 176.094 -0.113 0.000 1.051 26 V CA 1.884 64.144 62.300 -0.065 0.000 1.036 26 V CB -0.925 30.850 31.823 -0.080 0.000 0.654 26 V HN 0.395 nan 8.190 nan 0.000 0.451 27 A N -0.457 122.260 122.820 -0.172 0.000 1.933 27 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 27 A C 2.024 179.586 177.584 -0.037 0.000 1.175 27 A CA 1.624 53.516 52.037 -0.243 0.000 0.628 27 A CB -0.647 18.278 19.000 -0.125 0.000 0.814 27 A HN 0.439 nan 8.150 nan 0.000 0.444 28 F N 0.508 120.506 119.950 0.079 0.000 2.134 28 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 28 F C 2.634 178.472 175.800 0.063 0.000 1.097 28 F CA 0.581 58.659 58.000 0.131 0.000 1.264 28 F CB -1.303 37.749 39.000 0.086 0.000 1.001 28 F HN 0.260 nan 8.300 nan 0.000 0.479 29 G N -0.621 108.294 108.800 0.191 0.000 2.421 29 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 29 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 29 G C 1.819 176.731 174.900 0.019 0.000 1.171 29 G CA 1.015 46.166 45.100 0.084 0.000 0.775 29 G HN 0.188 nan 8.290 nan 0.000 0.543 30 R N 0.255 120.695 120.500 -0.100 0.000 2.083 30 R HA -0.026 4.314 4.340 -0.000 0.000 0.237 30 R C 2.250 178.468 176.300 -0.137 0.000 1.137 30 R CA 1.388 57.365 56.100 -0.206 0.000 0.951 30 R CB -1.018 29.012 30.300 -0.450 0.000 0.851 30 R HN 0.335 nan 8.270 nan 0.000 0.434 31 F N 0.355 120.353 119.950 0.080 0.000 2.234 31 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 31 F C 2.365 178.205 175.800 0.067 0.000 1.087 31 F CA 1.309 59.356 58.000 0.078 0.000 1.340 31 F CB -0.614 38.450 39.000 0.106 0.000 1.031 31 F HN 0.068 nan 8.300 nan 0.000 0.500 32 R N 0.758 121.393 120.500 0.226 0.000 2.062 32 R HA -0.142 4.198 4.340 -0.000 0.000 0.229 32 R C 2.130 178.487 176.300 0.094 0.000 1.128 32 R CA 1.514 57.695 56.100 0.135 0.000 0.960 32 R CB -0.883 29.476 30.300 0.098 0.000 0.855 32 R HN 0.190 nan 8.270 nan 0.000 0.432 33 Q N 0.090 119.934 119.800 0.074 0.000 2.119 33 Q HA 0.063 4.403 4.340 -0.000 0.000 0.201 33 Q C 1.863 177.903 176.000 0.065 0.000 0.972 33 Q CA 2.120 57.954 55.803 0.053 0.000 0.847 33 Q CB -0.539 28.218 28.738 0.033 0.000 0.903 33 Q HN 0.400 nan 8.270 nan 0.000 0.433 34 A N 0.696 123.566 122.820 0.083 0.000 1.948 34 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 34 A C 1.943 179.581 177.584 0.090 0.000 1.177 34 A CA 1.990 54.085 52.037 0.097 0.000 0.636 34 A CB -0.553 18.538 19.000 0.152 0.000 0.815 34 A HN 0.459 nan 8.150 nan 0.000 0.449 35 K N -0.536 119.918 120.400 0.090 0.000 2.063 35 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 35 K C 2.260 178.890 176.600 0.050 0.000 1.048 35 K CA 1.353 57.680 56.287 0.067 0.000 0.928 35 K CB -0.306 32.230 32.500 0.060 0.000 0.713 35 K HN 0.480 nan 8.250 nan 0.000 0.442 36 A N 0.900 123.747 122.820 0.046 0.000 1.935 36 A HA 0.043 4.363 4.320 -0.000 0.000 0.214 36 A C 2.419 180.025 177.584 0.037 0.000 1.178 36 A CA 1.352 53.410 52.037 0.034 0.000 0.640 36 A CB -0.866 18.150 19.000 0.027 0.000 0.825 36 A HN 0.387 nan 8.150 nan 0.000 0.447 37 G N 0.105 108.937 108.800 0.052 0.000 2.418 37 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 37 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 37 G C 1.527 176.461 174.900 0.057 0.000 1.158 37 G CA 1.039 46.178 45.100 0.065 0.000 0.771 37 G HN 0.409 nan 8.290 nan 0.000 0.545 38 L N 0.097 121.354 121.223 0.056 0.000 2.083 38 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 38 L C 2.881 179.775 176.870 0.040 0.000 1.083 38 L CA 1.140 56.011 54.840 0.052 0.000 0.752 38 L CB -0.366 41.727 42.059 0.056 0.000 0.899 38 L HN 0.317 nan 8.230 nan 0.000 0.433 39 E N 0.171 120.391 120.200 0.033 0.000 2.072 39 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 39 E C 2.347 178.956 176.600 0.015 0.000 0.985 39 E CA 1.049 57.463 56.400 0.023 0.000 0.801 39 E CB -0.145 29.566 29.700 0.019 0.000 0.750 39 E HN 0.489 nan 8.360 nan 0.000 0.452 40 A N 1.771 124.598 122.820 0.010 0.000 1.908 40 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 40 A C 2.434 180.020 177.584 0.002 0.000 1.181 40 A CA 1.772 53.803 52.037 -0.011 0.000 0.627 40 A CB -0.708 18.284 19.000 -0.014 0.000 0.818 40 A HN 0.292 nan 8.150 nan 0.000 0.445 41 A N -0.199 122.636 122.820 0.024 0.000 1.883 41 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 41 A C 2.137 179.736 177.584 0.026 0.000 1.186 41 A CA 1.985 54.040 52.037 0.029 0.000 0.624 41 A CB -0.498 18.529 19.000 0.046 0.000 0.822 41 A HN 0.557 nan 8.150 nan 0.000 0.444 42 K N -0.537 119.879 120.400 0.027 0.000 2.002 42 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 42 K C 2.379 178.992 176.600 0.022 0.000 1.048 42 K CA 1.208 57.510 56.287 0.026 0.000 0.930 42 K CB -0.389 32.126 32.500 0.026 0.000 0.714 42 K HN 0.444 nan 8.250 nan 0.000 0.438 43 A N 1.544 124.374 122.820 0.016 0.000 1.908 43 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 43 A C 2.142 179.741 177.584 0.024 0.000 1.181 43 A CA 1.396 53.443 52.037 0.016 0.000 0.627 43 A CB -0.703 18.299 19.000 0.004 0.000 0.818 43 A HN 0.178 nan 8.150 nan 0.000 0.445 44 L N -0.957 120.277 121.223 0.019 0.000 2.056 44 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 44 L C 2.799 179.691 176.870 0.037 0.000 1.078 44 L CA 1.757 56.618 54.840 0.035 0.000 0.749 44 L CB -0.988 41.088 42.059 0.029 0.000 0.901 44 L HN 0.363 nan 8.230 nan 0.000 0.433 45 T N -0.530 114.040 114.554 0.027 0.000 2.708 45 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 45 T C 2.049 176.767 174.700 0.030 0.000 1.037 45 T CA 1.727 63.843 62.100 0.026 0.000 1.146 45 T CB -0.253 68.630 68.868 0.025 0.000 0.865 45 T HN 0.517 nan 8.240 nan 0.000 0.435 46 S N 0.836 116.554 115.700 0.031 0.000 2.474 46 S HA 0.020 4.490 4.470 -0.000 0.000 0.235 46 S C 1.590 176.212 174.600 0.036 0.000 0.997 46 S CA 0.842 59.061 58.200 0.031 0.000 0.949 46 S CB -0.218 62.998 63.200 0.028 0.000 0.766 46 S HN 0.422 nan 8.310 nan 0.000 0.517 47 K N 0.282 120.708 120.400 0.043 0.000 2.455 47 K HA 0.514 4.834 4.320 -0.000 0.000 0.206 47 K C 1.688 178.325 176.600 0.062 0.000 1.027 47 K CA 0.360 56.679 56.287 0.054 0.000 1.113 47 K CB -0.122 32.416 32.500 0.063 0.000 0.850 47 K HN 0.340 nan 8.250 nan 0.000 0.503 48 A N 1.535 124.387 122.820 0.052 0.000 1.873 48 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 48 A C 1.484 179.099 177.584 0.051 0.000 1.193 48 A CA 2.023 54.092 52.037 0.053 0.000 0.629 48 A CB -0.379 18.645 19.000 0.039 0.000 0.826 48 A HN 0.393 nan 8.150 nan 0.000 0.447 49 D N -0.576 119.848 120.400 0.041 0.000 2.104 49 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 49 D C 2.265 178.588 176.300 0.038 0.000 0.994 49 D CA 1.683 55.703 54.000 0.032 0.000 0.830 49 D CB -0.509 40.306 40.800 0.026 0.000 0.959 49 D HN 0.446 nan 8.370 nan 0.000 0.452 50 S N 0.006 115.737 115.700 0.053 0.000 2.368 50 S HA -0.074 4.396 4.470 -0.000 0.000 0.225 50 S C 2.195 176.862 174.600 0.112 0.000 1.030 50 S CA 0.547 58.789 58.200 0.070 0.000 0.999 50 S CB -0.244 63.002 63.200 0.076 0.000 0.844 50 S HN 0.161 nan 8.310 nan 0.000 0.459 51 L N 0.745 122.048 121.223 0.134 0.000 2.056 51 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 51 L C 2.375 179.326 176.870 0.135 0.000 1.078 51 L CA 1.152 56.120 54.840 0.213 0.000 0.749 51 L CB -0.498 41.667 42.059 0.177 0.000 0.901 51 L HN 0.368 nan 8.230 nan 0.000 0.433 52 I N -0.412 120.195 120.570 0.062 0.000 2.202 52 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 52 I C 2.811 178.884 176.117 -0.074 0.000 1.091 52 I CA 1.575 62.879 61.300 0.006 0.000 1.368 52 I CB -0.335 37.674 38.000 0.015 0.000 1.058 52 I HN 0.324 nan 8.210 nan 0.000 0.410 53 S N 0.896 116.560 115.700 -0.059 0.000 2.383 53 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 53 S C 2.168 176.644 174.600 -0.207 0.000 1.026 53 S CA 0.984 59.127 58.200 -0.095 0.000 0.981 53 S CB -1.211 61.965 63.200 -0.040 0.000 0.818 53 S HN 0.466 nan 8.310 nan 0.000 0.472 54 G N 1.438 110.093 108.800 -0.242 0.000 2.408 54 G HA2 0.104 4.064 3.960 -0.000 0.000 0.217 54 G HA3 0.104 4.064 3.960 -0.000 0.000 0.217 54 G C 1.660 175.795 174.900 -1.274 0.000 1.150 54 G CA 0.775 45.531 45.100 -0.573 0.000 0.776 54 G HN 0.774 nan 8.290 nan 0.000 0.542 55 A N 1.166 123.405 122.820 -0.967 0.000 1.898 55 A HA 0.336 4.656 4.320 -0.000 0.000 0.216 55 A C 2.813 180.077 177.584 -0.534 0.000 1.181 55 A CA 2.101 53.718 52.037 -0.700 0.000 0.620 55 A CB -0.778 18.130 19.000 -0.153 0.000 0.819 55 A HN 0.730 nan 8.150 nan 0.000 0.442 56 A N -0.946 121.586 122.820 -0.481 0.000 1.902 56 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 56 A C 2.152 179.126 177.584 -1.018 0.000 1.181 56 A CA 2.141 53.774 52.037 -0.672 0.000 0.623 56 A CB -0.503 18.242 19.000 -0.425 0.000 0.818 56 A HN 0.512 nan 8.150 nan 0.000 0.443 57 Q N -0.213 119.239 119.800 -0.579 0.000 2.167 57 Q HA 0.045 4.385 4.340 -0.000 0.000 0.202 57 Q C 1.965 177.770 176.000 -0.326 0.000 0.970 57 Q CA 1.789 57.394 55.803 -0.329 0.000 0.855 57 Q CB -0.601 28.039 28.738 -0.162 0.000 0.911 57 Q HN 0.561 nan 8.270 nan 0.000 0.438 58 A N -0.718 121.852 122.820 -0.416 0.000 1.933 58 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 58 A C 2.190 179.652 177.584 -0.204 0.000 1.175 58 A CA 1.569 53.452 52.037 -0.258 0.000 0.628 58 A CB -0.681 18.176 19.000 -0.237 0.000 0.814 58 A HN 0.256 nan 8.150 nan 0.000 0.444 59 V N -1.105 118.620 119.914 -0.314 0.000 2.307 59 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 59 V C 2.391 178.409 176.094 -0.128 0.000 1.045 59 V CA 1.847 64.033 62.300 -0.189 0.000 1.024 59 V CB -1.264 30.334 31.823 -0.375 0.000 0.651 59 V HN 0.639 nan 8.190 nan 0.000 0.449 60 Y N 1.039 121.240 120.300 -0.164 0.000 2.333 60 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 60 Y C 2.306 178.112 175.900 -0.157 0.000 1.144 60 Y CA 0.982 58.967 58.100 -0.193 0.000 1.228 60 Y CB -1.437 36.911 38.460 -0.186 0.000 0.985 60 Y HN 0.401 nan 8.280 nan 0.000 0.542 61 N N -0.274 118.416 118.700 -0.017 0.000 2.250 61 N HA -0.137 4.603 4.740 -0.000 0.000 0.181 61 N C 1.769 177.205 175.510 -0.123 0.000 1.017 61 N CA 0.787 53.804 53.050 -0.056 0.000 0.866 61 N CB -0.062 38.388 38.487 -0.062 0.000 0.985 61 N HN 0.144 nan 8.380 nan 0.000 0.429 62 K N 0.531 120.808 120.400 -0.205 0.000 2.116 62 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 62 K C -0.379 175.801 176.600 -0.701 0.000 1.052 62 K CA 0.943 56.953 56.287 -0.463 0.000 0.952 62 K CB 0.244 32.398 32.500 -0.577 0.000 0.729 62 K HN 0.007 nan 8.250 nan 0.000 0.446 63 F N 1.346 121.243 119.950 -0.087 0.000 2.471 63 F HA 0.333 4.860 4.527 -0.000 0.000 0.318 63 F C -1.888 173.699 175.800 -0.355 0.000 1.308 63 F CA -2.355 55.522 58.000 -0.205 0.000 1.162 63 F CB 1.443 40.190 39.000 -0.421 0.000 1.383 63 F HN -0.009 nan 8.300 nan 0.000 0.552 64 P HA -0.281 nan 4.420 nan 0.000 0.218 64 P C 1.442 178.690 177.300 -0.087 0.000 1.146 64 P CA 1.807 64.876 63.100 -0.052 0.000 0.813 64 P CB -0.240 31.459 31.700 -0.002 0.000 0.778 65 Y N 0.584 120.860 120.300 -0.039 0.000 2.333 65 Y HA -0.110 4.440 4.550 -0.000 0.000 0.290 65 Y C 2.218 177.948 175.900 -0.283 0.000 1.144 65 Y CA 1.445 59.464 58.100 -0.134 0.000 1.228 65 Y CB -2.512 35.892 38.460 -0.092 0.000 0.985 65 Y HN -0.028 nan 8.280 nan 0.000 0.542 66 T N -2.403 111.696 114.554 -0.758 0.000 2.977 66 T HA -0.150 4.200 4.350 -0.000 0.000 0.271 66 T C 1.363 175.826 174.700 -0.394 0.000 1.105 66 T CA 1.381 63.095 62.100 -0.643 0.000 1.116 66 T CB -0.962 67.408 68.868 -0.829 0.000 0.878 66 T HN 0.628 nan 8.240 nan 0.000 0.509 67 T N -2.270 112.074 114.554 -0.350 0.000 3.085 67 T HA 0.363 4.713 4.350 -0.000 0.000 0.264 67 T C 1.356 175.926 174.700 -0.217 0.000 1.019 67 T CA -0.469 61.433 62.100 -0.330 0.000 0.910 67 T CB 0.156 68.781 68.868 -0.405 0.000 1.059 67 T HN 0.444 nan 8.240 nan 0.000 0.542 68 Q N -0.051 119.634 119.800 -0.191 0.000 2.245 68 Q HA 0.448 4.788 4.340 -0.000 0.000 0.250 68 Q C 0.148 176.074 176.000 -0.123 0.000 0.830 68 Q CA 0.014 55.742 55.803 -0.125 0.000 0.950 68 Q CB 0.710 29.402 28.738 -0.077 0.000 1.124 68 Q HN 0.483 nan 8.270 nan 0.000 0.502 69 M N 0.859 120.326 119.600 -0.222 0.000 2.314 69 M HA 0.174 4.654 4.480 -0.000 0.000 0.342 69 M C 0.565 176.854 176.300 -0.019 0.000 1.171 69 M CA -0.280 54.895 55.300 -0.209 0.000 1.098 69 M CB 1.226 33.491 32.600 -0.559 0.000 1.559 69 M HN -0.068 nan 8.290 nan 0.000 0.459 70 Q N 0.993 120.849 119.800 0.093 0.000 2.389 70 Q HA 0.132 4.472 4.340 -0.000 0.000 0.204 70 Q C 0.910 177.043 176.000 0.222 0.000 0.944 70 Q CA 0.214 56.100 55.803 0.138 0.000 0.908 70 Q CB -0.419 28.368 28.738 0.082 0.000 1.002 70 Q HN 0.979 nan 8.270 nan 0.000 0.493 71 G N 2.800 111.823 108.800 0.372 0.000 2.771 71 G HA2 0.021 3.981 3.960 -0.000 0.000 0.242 71 G HA3 0.021 3.981 3.960 -0.000 0.000 0.242 71 G C -1.453 173.530 174.900 0.139 0.000 1.233 71 G CA -0.595 44.643 45.100 0.229 0.000 0.858 71 G HN 0.086 nan 8.290 nan 0.000 0.591 72 P HA -0.054 nan 4.420 nan 0.000 0.231 72 P C 0.911 178.235 177.300 0.040 0.000 1.168 72 P CA 0.646 63.784 63.100 0.063 0.000 0.779 72 P CB 0.174 31.921 31.700 0.078 0.000 0.844 73 N N -1.050 117.614 118.700 -0.060 0.000 2.398 73 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 73 N C 0.308 175.754 175.510 -0.106 0.000 1.122 73 N CA 0.039 53.050 53.050 -0.065 0.000 0.866 73 N CB -0.734 37.684 38.487 -0.114 0.000 0.970 73 N HN 0.260 nan 8.380 nan 0.000 0.462 74 Y N -0.279 120.082 120.300 0.100 0.000 2.568 74 Y HA 0.593 5.143 4.550 -0.000 0.000 0.327 74 Y C 0.809 176.649 175.900 -0.099 0.000 1.163 74 Y CA -1.339 56.738 58.100 -0.039 0.000 1.219 74 Y CB 1.359 39.812 38.460 -0.012 0.000 1.308 74 Y HN 0.004 nan 8.280 nan 0.000 0.503 75 A N 0.276 123.094 122.820 -0.003 0.000 2.827 75 A HA 0.513 4.833 4.320 -0.000 0.000 0.300 75 A C 1.234 178.696 177.584 -0.204 0.000 1.237 75 A CA 0.301 52.259 52.037 -0.131 0.000 0.964 75 A CB -0.893 17.977 19.000 -0.216 0.000 1.143 75 A HN 0.816 nan 8.150 nan 0.000 0.554 76 A N 0.285 123.043 122.820 -0.103 0.000 2.066 76 A HA 0.166 4.486 4.320 -0.000 0.000 0.218 76 A C 0.959 178.481 177.584 -0.104 0.000 1.157 76 A CA 1.251 53.216 52.037 -0.121 0.000 0.670 76 A CB -0.208 18.756 19.000 -0.061 0.000 0.804 76 A HN 0.633 nan 8.150 nan 0.000 0.453 77 D N -3.106 117.249 120.400 -0.075 0.000 2.621 77 D HA 0.352 4.992 4.640 -0.000 0.000 0.255 77 D C 0.640 176.897 176.300 -0.073 0.000 1.122 77 D CA -0.599 53.364 54.000 -0.062 0.000 1.096 77 D CB 0.277 41.061 40.800 -0.027 0.000 1.282 77 D HN -0.110 nan 8.370 nan 0.000 0.619 78 Q N -0.346 119.422 119.800 -0.054 0.000 2.119 78 Q HA -0.095 4.245 4.340 -0.000 0.000 0.201 78 Q C 2.070 178.048 176.000 -0.036 0.000 0.972 78 Q CA 1.694 57.467 55.803 -0.049 0.000 0.847 78 Q CB -0.133 28.583 28.738 -0.036 0.000 0.903 78 Q HN 0.543 nan 8.270 nan 0.000 0.433 79 R N -0.758 119.728 120.500 -0.024 0.000 2.094 79 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 79 R C 2.047 178.338 176.300 -0.016 0.000 1.137 79 R CA 1.800 57.891 56.100 -0.014 0.000 0.943 79 R CB -0.930 29.368 30.300 -0.003 0.000 0.850 79 R HN 0.420 nan 8.270 nan 0.000 0.433 80 G N 1.083 109.872 108.800 -0.018 0.000 2.459 80 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 80 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 80 G C 1.348 176.236 174.900 -0.020 0.000 1.183 80 G CA 0.996 46.088 45.100 -0.015 0.000 0.776 80 G HN 0.359 nan 8.290 nan 0.000 0.552 81 K N 0.249 120.619 120.400 -0.049 0.000 2.103 81 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 81 K C 2.148 178.758 176.600 0.018 0.000 1.048 81 K CA 1.388 57.670 56.287 -0.009 0.000 0.930 81 K CB -0.127 32.331 32.500 -0.070 0.000 0.716 81 K HN 0.166 nan 8.250 nan 0.000 0.444 82 D N 0.666 121.059 120.400 -0.012 0.000 2.117 82 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 82 D C 1.808 178.085 176.300 -0.037 0.000 0.982 82 D CA 0.969 54.956 54.000 -0.021 0.000 0.828 82 D CB 0.050 40.836 40.800 -0.024 0.000 0.967 82 D HN 0.025 nan 8.370 nan 0.000 0.464 83 K N 0.472 120.854 120.400 -0.030 0.000 2.057 83 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 83 K C 2.286 178.869 176.600 -0.028 0.000 1.049 83 K CA 0.308 56.571 56.287 -0.041 0.000 0.931 83 K CB -0.906 31.583 32.500 -0.018 0.000 0.714 83 K HN 0.219 nan 8.250 nan 0.000 0.440 84 C N 0.908 120.212 119.300 0.006 0.000 2.462 84 C HA -0.000 4.460 4.460 -0.000 0.000 0.278 84 C C 2.838 177.820 174.990 -0.013 0.000 1.253 84 C CA 1.189 60.216 59.018 0.015 0.000 1.713 84 C CB -0.920 26.842 27.740 0.037 0.000 2.049 84 C HN 0.534 nan 8.230 nan 0.000 0.477 85 A N 0.346 123.155 122.820 -0.019 0.000 1.972 85 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 85 A C 2.384 179.923 177.584 -0.076 0.000 1.169 85 A CA 1.773 53.786 52.037 -0.040 0.000 0.635 85 A CB -0.786 18.200 19.000 -0.023 0.000 0.810 85 A HN 0.753 nan 8.150 nan 0.000 0.446 86 R N -0.272 120.146 120.500 -0.137 0.000 2.073 86 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 86 R C 1.405 177.396 176.300 -0.515 0.000 1.134 86 R CA 1.962 57.870 56.100 -0.321 0.000 0.952 86 R CB -0.417 29.670 30.300 -0.355 0.000 0.850 86 R HN 0.434 nan 8.270 nan 0.000 0.433 87 D N 0.601 120.836 120.400 -0.276 0.000 2.097 87 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 87 D C 1.960 178.409 176.300 0.249 0.000 0.989 87 D CA 1.358 55.340 54.000 -0.030 0.000 0.827 87 D CB -0.243 40.753 40.800 0.327 0.000 0.966 87 D HN 0.320 nan 8.370 nan 0.000 0.456 88 I N 0.806 121.506 120.570 0.217 0.000 2.286 88 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 88 I C 2.451 178.693 176.117 0.209 0.000 1.115 88 I CA 1.240 62.683 61.300 0.239 0.000 1.392 88 I CB -0.414 37.628 38.000 0.070 0.000 1.065 88 I HN 0.029 nan 8.210 nan 0.000 0.418 89 G N 0.105 108.962 108.800 0.095 0.000 2.418 89 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 89 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 89 G C 1.475 176.500 174.900 0.209 0.000 1.158 89 G CA 0.451 45.610 45.100 0.098 0.000 0.771 89 G HN 0.205 nan 8.290 nan 0.000 0.545 90 Y N 0.125 120.459 120.300 0.057 0.000 2.128 90 Y HA -0.103 4.447 4.550 -0.000 0.000 0.284 90 Y C 2.623 178.490 175.900 -0.054 0.000 1.154 90 Y CA 0.373 58.456 58.100 -0.029 0.000 1.149 90 Y CB -1.240 37.179 38.460 -0.068 0.000 0.976 90 Y HN 0.280 nan 8.280 nan 0.000 0.505 91 Y N -0.855 119.559 120.300 0.190 0.000 2.097 91 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 91 Y C 2.532 178.477 175.900 0.074 0.000 1.152 91 Y CA 1.472 59.645 58.100 0.122 0.000 1.136 91 Y CB -0.966 37.578 38.460 0.139 0.000 0.975 91 Y HN 0.067 nan 8.280 nan 0.000 0.498 92 L N 0.586 121.951 121.223 0.236 0.000 1.990 92 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 92 L C 2.525 179.393 176.870 -0.003 0.000 1.072 92 L CA 1.996 56.911 54.840 0.125 0.000 0.755 92 L CB -0.706 41.420 42.059 0.111 0.000 0.889 92 L HN 0.136 nan 8.230 nan 0.000 0.432 93 R N -1.372 119.084 120.500 -0.073 0.000 2.083 93 R HA -0.201 4.139 4.340 -0.000 0.000 0.237 93 R C 2.189 178.149 176.300 -0.567 0.000 1.137 93 R CA 2.008 57.907 56.100 -0.335 0.000 0.951 93 R CB -0.200 29.907 30.300 -0.323 0.000 0.851 93 R HN 0.318 nan 8.270 nan 0.000 0.434 94 M N 0.016 119.439 119.600 -0.295 0.000 2.108 94 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 94 M C 2.272 178.522 176.300 -0.085 0.000 1.066 94 M CA 1.307 56.525 55.300 -0.137 0.000 1.107 94 M CB -0.725 31.864 32.600 -0.018 0.000 1.356 94 M HN 0.110 nan 8.290 nan 0.000 0.406 95 V N 0.554 120.444 119.914 -0.039 0.000 2.343 95 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 95 V C 2.665 178.718 176.094 -0.070 0.000 1.051 95 V CA 2.275 64.570 62.300 -0.009 0.000 1.036 95 V CB -1.492 30.396 31.823 0.109 0.000 0.654 95 V HN 0.632 nan 8.190 nan 0.000 0.451 96 T N -2.099 112.403 114.554 -0.088 0.000 2.788 96 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 96 T C 1.856 176.577 174.700 0.035 0.000 1.044 96 T CA 1.698 63.770 62.100 -0.046 0.000 1.139 96 T CB -0.543 68.284 68.868 -0.069 0.000 0.867 96 T HN 0.398 nan 8.240 nan 0.000 0.454 97 Y N 1.159 121.428 120.300 -0.052 0.000 2.200 97 Y HA 0.049 4.599 4.550 -0.000 0.000 0.290 97 Y C 3.231 179.037 175.900 -0.155 0.000 1.137 97 Y CA -0.682 57.382 58.100 -0.060 0.000 1.163 97 Y CB -1.427 37.032 38.460 -0.002 0.000 0.988 97 Y HN 0.350 nan 8.280 nan 0.000 0.518 98 C N -0.263 118.949 119.300 -0.147 0.000 2.429 98 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 98 C C 2.894 177.598 174.990 -0.477 0.000 1.262 98 C CA 0.659 59.354 59.018 -0.538 0.000 1.733 98 C CB -1.488 25.505 27.740 -1.246 0.000 2.010 98 C HN 0.475 nan 8.230 nan 0.000 0.483 99 L N 0.293 121.353 121.223 -0.272 0.000 2.046 99 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 99 L C 2.401 179.288 176.870 0.028 0.000 1.077 99 L CA 1.509 56.357 54.840 0.013 0.000 0.747 99 L CB -0.460 41.643 42.059 0.073 0.000 0.896 99 L HN 0.337 nan 8.230 nan 0.000 0.432 100 I N -0.364 120.219 120.570 0.022 0.000 2.286 100 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 100 I C 2.567 178.695 176.117 0.017 0.000 1.115 100 I CA 1.232 62.557 61.300 0.042 0.000 1.392 100 I CB -0.339 37.705 38.000 0.072 0.000 1.065 100 I HN 0.200 nan 8.210 nan 0.000 0.418 101 A N -0.084 122.726 122.820 -0.016 0.000 2.081 101 A HA 0.285 4.605 4.320 -0.000 0.000 0.214 101 A C 1.906 179.470 177.584 -0.034 0.000 1.158 101 A CA 0.864 52.878 52.037 -0.037 0.000 0.724 101 A CB -0.374 18.587 19.000 -0.065 0.000 0.826 101 A HN 0.529 nan 8.150 nan 0.000 0.463 102 G N -2.296 106.501 108.800 -0.005 0.000 2.136 102 G HA2 0.179 4.139 3.960 -0.000 0.000 0.242 102 G HA3 0.179 4.139 3.960 -0.000 0.000 0.242 102 G C 0.565 175.515 174.900 0.083 0.000 0.989 102 G CA 0.405 45.540 45.100 0.058 0.000 0.682 102 G HN 1.724 nan 8.290 nan 0.000 0.522 103 G N -2.277 106.541 108.800 0.029 0.000 2.682 103 G HA2 0.723 4.683 3.960 -0.000 0.000 0.290 103 G HA3 0.723 4.683 3.960 -0.000 0.000 0.290 103 G C 0.605 175.467 174.900 -0.064 0.000 1.425 103 G CA 0.770 45.890 45.100 0.033 0.000 0.807 103 G HN 1.173 nan 8.290 nan 0.000 0.482 104 T N -2.281 112.233 114.554 -0.068 0.000 3.129 104 T HA 0.204 4.553 4.350 -0.000 0.000 0.251 104 T C 2.248 176.878 174.700 -0.115 0.000 1.117 104 T CA 1.399 63.405 62.100 -0.157 0.000 1.034 104 T CB 0.135 68.710 68.868 -0.489 0.000 0.968 104 T HN 0.977 nan 8.240 nan 0.000 0.526 105 G N 2.965 111.692 108.800 -0.122 0.000 2.599 105 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 105 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 105 G C -0.579 174.192 174.900 -0.215 0.000 1.193 105 G CA 1.031 46.046 45.100 -0.141 0.000 0.778 105 G HN 0.464 nan 8.290 nan 0.000 0.589 106 P HA -0.125 nan 4.420 nan 0.000 0.215 106 P C 2.084 179.264 177.300 -0.200 0.000 1.157 106 P CA 1.341 64.279 63.100 -0.270 0.000 0.874 106 P CB -0.150 31.562 31.700 0.020 0.000 0.790 107 M N -0.907 118.668 119.600 -0.042 0.000 2.229 107 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 107 M C 1.187 177.492 176.300 0.007 0.000 1.063 107 M CA 1.796 57.115 55.300 0.032 0.000 1.114 107 M CB -0.369 32.301 32.600 0.117 0.000 1.387 107 M HN -0.164 nan 8.290 nan 0.000 0.420 108 D N 0.216 120.614 120.400 -0.003 0.000 2.097 108 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 108 D C 1.759 178.006 176.300 -0.089 0.000 0.989 108 D CA 1.461 55.465 54.000 0.006 0.000 0.827 108 D CB -0.292 40.517 40.800 0.015 0.000 0.966 108 D HN 0.558 nan 8.370 nan 0.000 0.456 109 E N -0.734 119.322 120.200 -0.239 0.000 2.076 109 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 109 E C 1.489 177.985 176.600 -0.173 0.000 0.979 109 E CA 0.616 56.842 56.400 -0.290 0.000 0.807 109 E CB 0.144 29.534 29.700 -0.517 0.000 0.761 109 E HN 0.284 nan 8.360 nan 0.000 0.454 110 Y N -0.661 119.614 120.300 -0.043 0.000 2.510 110 Y HA 0.173 4.723 4.550 -0.000 0.000 0.273 110 Y C 1.687 177.522 175.900 -0.108 0.000 1.119 110 Y CA 0.184 58.240 58.100 -0.073 0.000 1.286 110 Y CB 0.165 38.587 38.460 -0.063 0.000 1.061 110 Y HN 0.079 nan 8.280 nan 0.000 0.542 111 L N -2.018 119.213 121.223 0.014 0.000 2.688 111 L HA 0.210 4.550 4.340 -0.000 0.000 0.216 111 L C 1.673 178.495 176.870 -0.080 0.000 1.036 111 L CA 0.423 55.212 54.840 -0.086 0.000 0.906 111 L CB -0.146 41.792 42.059 -0.202 0.000 1.501 111 L HN -0.093 nan 8.230 nan 0.000 0.489 112 I N 1.659 122.201 120.570 -0.046 0.000 2.202 112 I HA -0.102 4.068 4.170 -0.000 0.000 0.242 112 I C 1.328 177.431 176.117 -0.024 0.000 1.091 112 I CA 0.678 61.960 61.300 -0.031 0.000 1.368 112 I CB -0.401 37.594 38.000 -0.009 0.000 1.058 112 I HN 0.263 nan 8.210 nan 0.000 0.410 113 A N 1.362 124.171 122.820 -0.018 0.000 2.526 113 A HA 0.323 4.643 4.320 -0.000 0.000 0.267 113 A C 1.349 178.927 177.584 -0.009 0.000 1.095 113 A CA 0.826 52.856 52.037 -0.013 0.000 0.775 113 A CB -0.859 18.133 19.000 -0.015 0.000 1.036 113 A HN 0.787 nan 8.150 nan 0.000 0.510 114 G N 2.063 110.860 108.800 -0.006 0.000 2.176 114 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.253 114 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.253 114 G C 0.840 175.742 174.900 0.003 0.000 0.979 114 G CA 0.553 45.655 45.100 0.002 0.000 0.641 114 G HN 1.205 nan 8.290 nan 0.000 0.530 115 I N 1.460 122.023 120.570 -0.012 0.000 2.454 115 I HA 0.020 4.190 4.170 -0.000 0.000 0.254 115 I C 2.023 178.137 176.117 -0.005 0.000 1.156 115 I CA 2.128 63.417 61.300 -0.018 0.000 1.433 115 I CB -0.114 37.863 38.000 -0.039 0.000 1.082 115 I HN 0.254 nan 8.210 nan 0.000 0.432 116 D N 0.325 120.722 120.400 -0.005 0.000 2.117 116 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 116 D C 2.017 178.322 176.300 0.008 0.000 0.982 116 D CA 1.133 55.130 54.000 -0.005 0.000 0.828 116 D CB -0.036 40.758 40.800 -0.010 0.000 0.967 116 D HN 0.354 nan 8.370 nan 0.000 0.464 117 E N 0.673 120.882 120.200 0.016 0.000 2.077 117 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 117 E C 2.290 178.927 176.600 0.063 0.000 0.989 117 E CA 0.276 56.690 56.400 0.024 0.000 0.800 117 E CB -0.252 29.463 29.700 0.024 0.000 0.746 117 E HN 0.343 nan 8.360 nan 0.000 0.452 118 I N 0.895 121.523 120.570 0.098 0.000 2.127 118 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 118 I C 1.788 178.044 176.117 0.233 0.000 1.075 118 I CA 1.428 62.852 61.300 0.206 0.000 1.334 118 I CB -0.363 37.714 38.000 0.129 0.000 1.040 118 I HN 0.166 nan 8.210 nan 0.000 0.405 119 N N 0.008 118.775 118.700 0.112 0.000 2.223 119 N HA -0.219 4.521 4.740 -0.000 0.000 0.185 119 N C 1.984 177.523 175.510 0.048 0.000 1.016 119 N CA 0.769 53.870 53.050 0.085 0.000 0.863 119 N CB -0.092 38.406 38.487 0.020 0.000 0.983 119 N HN 0.283 nan 8.380 nan 0.000 0.429 120 R N 0.671 121.185 120.500 0.022 0.000 2.075 120 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 120 R C 1.825 178.100 176.300 -0.040 0.000 1.114 120 R CA 1.337 57.426 56.100 -0.018 0.000 0.972 120 R CB -0.151 30.133 30.300 -0.026 0.000 0.869 120 R HN 0.061 nan 8.270 nan 0.000 0.437 121 T N 0.310 114.832 114.554 -0.053 0.000 2.746 121 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 121 T C 0.950 175.434 174.700 -0.360 0.000 1.039 121 T CA 1.428 63.396 62.100 -0.220 0.000 1.142 121 T CB -0.172 68.519 68.868 -0.295 0.000 0.866 121 T HN 0.182 nan 8.240 nan 0.000 0.444 122 F N 1.038 120.984 119.950 -0.006 0.000 2.732 122 F HA 0.284 4.811 4.527 -0.000 0.000 0.303 122 F C 0.873 176.660 175.800 -0.021 0.000 1.110 122 F CA -0.305 57.695 58.000 -0.000 0.000 1.355 122 F CB -0.374 38.644 39.000 0.029 0.000 1.081 122 F HN 0.093 nan 8.300 nan 0.000 0.565 123 E N 1.139 121.371 120.200 0.053 0.000 2.297 123 E HA -0.224 4.126 4.350 -0.000 0.000 0.228 123 E C -0.678 175.888 176.600 -0.058 0.000 1.213 123 E CA 0.094 56.480 56.400 -0.023 0.000 0.712 123 E CB -1.636 28.039 29.700 -0.042 0.000 1.202 123 E HN 0.382 nan 8.360 nan 0.000 0.376 124 L N 0.481 121.683 121.223 -0.035 0.000 2.295 124 L HA 0.351 4.691 4.340 -0.000 0.000 0.285 124 L C 0.680 177.253 176.870 -0.494 0.000 1.035 124 L CA -0.520 54.253 54.840 -0.112 0.000 0.806 124 L CB 1.764 43.985 42.059 0.269 0.000 1.214 124 L HN -0.033 nan 8.230 nan 0.000 0.426 125 S N 3.118 117.951 115.700 -1.445 0.000 2.489 125 S HA 0.296 4.766 4.470 -0.000 0.000 0.277 125 S C -1.634 172.618 174.600 -0.580 0.000 1.230 125 S CA -1.343 56.145 58.200 -1.187 0.000 1.053 125 S CB 1.217 63.288 63.200 -1.881 0.000 0.955 125 S HN 0.368 nan 8.310 nan 0.000 0.488 126 P HA -0.050 nan 4.420 nan 0.000 0.218 126 P C 1.279 178.573 177.300 -0.010 0.000 1.148 126 P CA 0.918 64.017 63.100 -0.001 0.000 0.822 126 P CB 0.108 31.790 31.700 -0.031 0.000 0.784 127 S N -1.795 113.812 115.700 -0.155 0.000 2.419 127 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 127 S C 1.468 176.050 174.600 -0.029 0.000 1.016 127 S CA 0.863 59.029 58.200 -0.056 0.000 0.974 127 S CB -0.872 62.303 63.200 -0.041 0.000 0.786 127 S HN 0.232 nan 8.310 nan 0.000 0.492 128 W N 0.999 122.044 121.300 -0.424 0.000 2.354 128 W HA -0.007 4.653 4.660 -0.000 0.000 0.315 128 W C 1.987 178.294 176.519 -0.353 0.000 1.206 128 W CA 0.176 57.199 57.345 -0.537 0.000 1.290 128 W CB -1.658 27.405 29.460 -0.660 0.000 1.152 128 W HN 0.384 nan 8.180 nan 0.000 0.489 129 Y N 0.007 120.351 120.300 0.074 0.000 2.224 129 Y HA -0.157 4.393 4.550 -0.000 0.000 0.289 129 Y C 2.513 178.337 175.900 -0.127 0.000 1.146 129 Y CA 1.265 59.302 58.100 -0.104 0.000 1.182 129 Y CB -1.182 37.150 38.460 -0.214 0.000 0.983 129 Y HN -0.154 nan 8.280 nan 0.000 0.524 130 I N -0.190 120.434 120.570 0.090 0.000 2.208 130 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 130 I C 2.472 178.641 176.117 0.086 0.000 1.097 130 I CA 1.752 63.093 61.300 0.069 0.000 1.363 130 I CB -0.257 37.795 38.000 0.088 0.000 1.051 130 I HN 0.171 nan 8.210 nan 0.000 0.413 131 E N 1.511 121.796 120.200 0.143 0.000 2.110 131 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 131 E C 2.062 178.714 176.600 0.087 0.000 0.988 131 E CA 1.719 58.209 56.400 0.149 0.000 0.804 131 E CB -0.177 29.684 29.700 0.268 0.000 0.745 131 E HN 0.416 nan 8.360 nan 0.000 0.458 132 A N 0.543 123.380 122.820 0.028 0.000 1.877 132 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 132 A C 2.346 179.972 177.584 0.071 0.000 1.186 132 A CA 1.610 53.647 52.037 0.000 0.000 0.620 132 A CB -0.858 18.097 19.000 -0.076 0.000 0.822 132 A HN 0.347 nan 8.150 nan 0.000 0.443 133 L N -0.762 120.479 121.223 0.030 0.000 2.083 133 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 133 L C 2.558 179.472 176.870 0.075 0.000 1.083 133 L CA 1.724 56.596 54.840 0.052 0.000 0.752 133 L CB -0.429 41.641 42.059 0.018 0.000 0.899 133 L HN 0.351 nan 8.230 nan 0.000 0.433 134 K N -0.904 119.539 120.400 0.071 0.000 2.097 134 K HA -0.216 4.104 4.320 -0.000 0.000 0.205 134 K C 2.142 178.761 176.600 0.032 0.000 1.050 134 K CA 1.522 57.838 56.287 0.048 0.000 0.938 134 K CB -0.304 32.229 32.500 0.054 0.000 0.718 134 K HN 0.184 nan 8.250 nan 0.000 0.442 135 Y N 1.878 122.160 120.300 -0.030 0.000 2.128 135 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 135 Y C 1.868 177.737 175.900 -0.051 0.000 1.154 135 Y CA 1.455 59.528 58.100 -0.045 0.000 1.149 135 Y CB -0.181 38.250 38.460 -0.050 0.000 0.976 135 Y HN -0.065 nan 8.280 nan 0.000 0.505 136 I N 0.363 120.990 120.570 0.094 0.000 2.163 136 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 136 I C 2.348 178.378 176.117 -0.145 0.000 1.085 136 I CA 1.852 63.175 61.300 0.037 0.000 1.347 136 I CB -0.490 37.605 38.000 0.159 0.000 1.044 136 I HN 0.223 nan 8.210 nan 0.000 0.408 137 K N 0.896 121.222 120.400 -0.123 0.000 2.044 137 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 137 K C 2.065 178.345 176.600 -0.533 0.000 1.049 137 K CA 1.736 57.868 56.287 -0.257 0.000 0.927 137 K CB -0.308 32.143 32.500 -0.081 0.000 0.713 137 K HN 0.343 nan 8.250 nan 0.000 0.443 138 A N 0.895 123.487 122.820 -0.380 0.000 2.206 138 A HA -0.020 4.300 4.320 -0.000 0.000 0.211 138 A C 1.163 178.486 177.584 -0.436 0.000 1.158 138 A CA 0.822 52.640 52.037 -0.365 0.000 0.761 138 A CB -0.010 18.829 19.000 -0.268 0.000 0.801 138 A HN 0.278 nan 8.150 nan 0.000 0.473 139 N N -1.297 117.084 118.700 -0.533 0.000 2.118 139 N HA 0.007 4.747 4.740 -0.000 0.000 0.226 139 N C 0.983 176.382 175.510 -0.186 0.000 1.305 139 N CA 0.421 53.221 53.050 -0.416 0.000 0.890 139 N CB -0.064 38.005 38.487 -0.696 0.000 1.118 139 N HN 0.886 nan 8.380 nan 0.000 0.511 140 H N 0.353 119.369 119.070 -0.090 0.000 2.489 140 H HA 0.038 4.594 4.556 -0.000 0.000 0.293 140 H C 1.388 176.706 175.328 -0.016 0.000 1.066 140 H CA 1.102 57.135 56.048 -0.025 0.000 1.305 140 H CB 0.022 29.787 29.762 0.004 0.000 1.386 140 H HN 0.148 nan 8.280 nan 0.000 0.551 141 G N 1.188 110.154 108.800 0.276 0.000 2.168 141 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.263 141 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.263 141 G C 0.252 175.267 174.900 0.193 0.000 0.977 141 G CA 0.445 45.653 45.100 0.179 0.000 0.659 141 G HN 0.361 nan 8.290 nan 0.000 0.533 142 L N 0.740 122.134 121.223 0.286 0.000 2.472 142 L HA 0.597 4.937 4.340 -0.000 0.000 0.260 142 L C 1.137 178.053 176.870 0.078 0.000 1.209 142 L CA 0.357 55.211 54.840 0.024 0.000 0.817 142 L CB 1.151 43.030 42.059 -0.299 0.000 1.106 142 L HN 0.534 nan 8.230 nan 0.000 0.479 157 D N 0.384 120.785 120.400 0.003 0.000 2.221 157 D HA -0.033 4.607 4.640 -0.000 0.000 0.204 157 D C 2.588 178.884 176.300 -0.005 0.000 0.982 157 D CA 1.540 55.540 54.000 -0.001 0.000 0.857 157 D CB -0.294 40.508 40.800 0.005 0.000 0.934 157 D HN 0.490 nan 8.370 nan 0.000 0.475 158 A N 1.097 123.912 122.820 -0.008 0.000 1.902 158 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 158 A C 2.340 179.888 177.584 -0.060 0.000 1.181 158 A CA 2.133 54.156 52.037 -0.024 0.000 0.623 158 A CB -0.614 18.368 19.000 -0.030 0.000 0.818 158 A HN 0.250 nan 8.150 nan 0.000 0.443 159 A N -1.119 121.671 122.820 -0.050 0.000 1.897 159 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 159 A C 2.290 179.879 177.584 0.009 0.000 1.181 159 A CA 2.138 54.154 52.037 -0.035 0.000 0.620 159 A CB -1.158 17.884 19.000 0.071 0.000 0.821 159 A HN 0.428 nan 8.150 nan 0.000 0.443 160 T N -0.489 114.064 114.554 -0.002 0.000 2.746 160 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 160 T C 1.859 176.521 174.700 -0.064 0.000 1.039 160 T CA 1.495 63.585 62.100 -0.017 0.000 1.142 160 T CB -0.181 68.674 68.868 -0.021 0.000 0.866 160 T HN 0.648 nan 8.240 nan 0.000 0.444 161 E N 0.740 120.898 120.200 -0.071 0.000 2.047 161 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 161 E C 2.517 179.025 176.600 -0.153 0.000 0.987 161 E CA 0.892 57.203 56.400 -0.148 0.000 0.799 161 E CB -0.185 29.503 29.700 -0.020 0.000 0.752 161 E HN 0.446 nan 8.360 nan 0.000 0.449 162 A N 1.503 124.336 122.820 0.021 0.000 1.908 162 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 162 A C 1.886 179.548 177.584 0.131 0.000 1.181 162 A CA 1.730 53.843 52.037 0.128 0.000 0.627 162 A CB -0.628 18.355 19.000 -0.029 0.000 0.818 162 A HN 0.254 nan 8.150 nan 0.000 0.445 163 N N 0.319 119.074 118.700 0.091 0.000 2.309 163 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 163 N C 2.031 177.564 175.510 0.039 0.000 1.018 163 N CA 1.579 54.698 53.050 0.115 0.000 0.876 163 N CB -0.416 38.139 38.487 0.114 0.000 0.972 163 N HN 0.680 nan 8.380 nan 0.000 0.434 164 S N -0.065 115.577 115.700 -0.095 0.000 2.383 164 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 164 S C 1.807 176.341 174.600 -0.110 0.000 1.026 164 S CA 0.698 58.792 58.200 -0.176 0.000 0.981 164 S CB -0.527 62.448 63.200 -0.375 0.000 0.818 164 S HN 0.270 nan 8.310 nan 0.000 0.472 165 Y N 1.641 122.006 120.300 0.107 0.000 2.286 165 Y HA 0.315 4.865 4.550 -0.000 0.000 0.293 165 Y C 2.272 178.302 175.900 0.218 0.000 1.124 165 Y CA 0.115 58.309 58.100 0.157 0.000 1.178 165 Y CB -0.640 37.885 38.460 0.109 0.000 1.010 165 Y HN 0.201 nan 8.280 nan 0.000 0.536 166 L N -0.368 121.039 121.223 0.306 0.000 2.093 166 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 166 L C 1.753 178.738 176.870 0.192 0.000 1.085 166 L CA 1.321 56.306 54.840 0.242 0.000 0.755 166 L CB -0.357 41.821 42.059 0.198 0.000 0.904 166 L HN 0.139 nan 8.230 nan 0.000 0.435 167 D N -1.243 119.257 120.400 0.166 0.000 2.224 167 D HA -0.187 4.453 4.640 -0.000 0.000 0.205 167 D C 1.861 178.260 176.300 0.166 0.000 0.965 167 D CA 0.868 54.946 54.000 0.129 0.000 0.852 167 D CB 0.042 40.898 40.800 0.092 0.000 0.947 167 D HN 0.296 nan 8.370 nan 0.000 0.494 168 Y N 1.632 121.990 120.300 0.096 0.000 2.242 168 Y HA -0.080 4.470 4.550 -0.000 0.000 0.291 168 Y C 2.166 178.141 175.900 0.124 0.000 1.137 168 Y CA 1.324 59.487 58.100 0.105 0.000 1.181 168 Y CB -0.205 38.342 38.460 0.145 0.000 0.989 168 Y HN -0.066 nan 8.280 nan 0.000 0.527 169 A N 0.275 123.191 122.820 0.160 0.000 1.897 169 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 169 A C 2.281 179.891 177.584 0.042 0.000 1.181 169 A CA 1.693 53.801 52.037 0.119 0.000 0.620 169 A CB -1.013 18.169 19.000 0.304 0.000 0.821 169 A HN 0.526 nan 8.150 nan 0.000 0.443 170 I N 0.111 120.713 120.570 0.053 0.000 2.286 170 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 170 I C 2.087 178.204 176.117 -0.001 0.000 1.115 170 I CA 1.079 62.397 61.300 0.030 0.000 1.392 170 I CB -0.429 37.600 38.000 0.048 0.000 1.065 170 I HN 0.341 nan 8.210 nan 0.000 0.418 171 N N 1.037 119.721 118.700 -0.027 0.000 2.244 171 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 171 N C 1.844 177.295 175.510 -0.099 0.000 1.016 171 N CA 1.427 54.447 53.050 -0.051 0.000 0.866 171 N CB -0.070 38.391 38.487 -0.042 0.000 0.980 171 N HN 0.329 nan 8.380 nan 0.000 0.430 172 A N 0.413 123.130 122.820 -0.172 0.000 2.066 172 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 172 A C 1.854 179.397 177.584 -0.069 0.000 1.157 172 A CA 0.653 52.591 52.037 -0.165 0.000 0.670 172 A CB -0.197 18.661 19.000 -0.237 0.000 0.804 172 A HN 0.213 nan 8.150 nan 0.000 0.453 173 L N 0.113 121.315 121.223 -0.035 0.000 2.700 173 L HA 0.196 4.536 4.340 -0.000 0.000 0.234 173 L C 0.459 177.325 176.870 -0.008 0.000 1.156 173 L CA 0.185 55.020 54.840 -0.008 0.000 0.946 173 L CB -0.065 42.006 42.059 0.020 0.000 1.216 173 L HN 0.450 nan 8.230 nan 0.000 0.493 174 S N 0.000 115.692 115.700 -0.014 0.000 2.498 174 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 174 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 174 S CB 0.000 63.205 63.200 0.009 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517