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 3m3e_1_D DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALNLNAGA GNPNNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQANVI IFNSRQPDGP WLVEQRVSDV ANQFAGIDGK DATA SEQUENCE AMVTVFDHGD KYQVVINEKT VIQYTKQISG LTSSLSYNAT EETSIFSTVV DATA SEQUENCE EAVTYTGLAL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.325 176.300 0.042 0.000 1.140 0 M CA 0.000 55.320 55.300 0.034 0.000 0.988 0 M CB 0.000 32.619 32.600 0.032 0.000 1.302 1 Q N 0.868 120.698 119.800 0.049 0.000 2.286 1 Q HA 0.568 4.907 4.340 -0.001 0.000 0.290 1 Q C 0.659 176.692 176.000 0.056 0.000 1.049 1 Q CA 1.081 56.923 55.803 0.066 0.000 0.923 1 Q CB 0.725 29.508 28.738 0.076 0.000 1.183 1 Q HN 0.515 nan 8.270 nan 0.000 0.383 2 G N 0.090 108.927 108.800 0.060 0.000 2.690 2 G HA2 0.649 4.609 3.960 -0.001 0.000 0.293 2 G HA3 0.649 4.609 3.960 -0.001 0.000 0.293 2 G C -1.573 173.323 174.900 -0.005 0.000 1.399 2 G CA -0.616 44.499 45.100 0.026 0.000 0.890 2 G HN 0.417 nan 8.290 nan 0.000 0.485 3 V N 1.485 121.359 119.914 -0.067 0.000 2.540 3 V HA 0.533 4.653 4.120 -0.001 0.000 0.302 3 V C -0.669 175.312 176.094 -0.187 0.000 1.035 3 V CA -1.026 61.160 62.300 -0.190 0.000 0.873 3 V CB 1.741 33.450 31.823 -0.191 0.000 0.992 3 V HN 0.708 nan 8.190 nan 0.000 0.428 4 N N 4.008 122.575 118.700 -0.223 0.000 2.240 4 N HA 0.611 5.350 4.740 -0.001 0.000 0.302 4 N C -1.618 173.669 175.510 -0.372 0.000 1.106 4 N CA -0.586 52.305 53.050 -0.265 0.000 0.778 4 N CB 2.797 41.222 38.487 -0.103 0.000 1.431 4 N HN 0.359 nan 8.380 nan 0.000 0.479 5 I N 2.627 122.850 120.570 -0.579 0.000 2.418 5 I HA 0.369 4.538 4.170 -0.001 0.000 0.287 5 I C -1.091 174.643 176.117 -0.639 0.000 1.008 5 I CA -0.503 60.526 61.300 -0.452 0.000 1.104 5 I CB 0.544 38.372 38.000 -0.287 0.000 1.264 5 I HN 0.397 nan 8.210 nan 0.000 0.438 6 Y N 4.006 124.266 120.300 -0.066 0.000 2.391 6 Y HA 0.421 4.970 4.550 -0.001 0.000 0.341 6 Y C -0.063 175.838 175.900 0.001 0.000 0.965 6 Y CA -0.949 57.136 58.100 -0.026 0.000 1.067 6 Y CB 1.515 39.967 38.460 -0.014 0.000 1.199 6 Y HN 0.446 nan 8.280 nan 0.000 0.450 7 N N 3.495 122.281 118.700 0.144 0.000 2.511 7 N HA 0.500 5.240 4.740 -0.001 0.000 0.249 7 N C -1.355 174.251 175.510 0.160 0.000 0.971 7 N CA -0.335 52.786 53.050 0.119 0.000 0.938 7 N CB 1.025 39.550 38.487 0.063 0.000 1.131 7 N HN 0.489 nan 8.380 nan 0.000 0.505 8 I N 1.298 121.991 120.570 0.206 0.000 2.304 8 I HA 0.240 4.409 4.170 -0.001 0.000 0.291 8 I C 0.155 176.451 176.117 0.297 0.000 1.018 8 I CA -0.518 60.934 61.300 0.253 0.000 1.260 8 I CB 1.053 39.252 38.000 0.333 0.000 1.390 8 I HN 0.358 nan 8.210 nan 0.000 0.475 9 S N 4.541 120.366 115.700 0.208 0.000 2.580 9 S HA 0.402 4.871 4.470 -0.001 0.000 0.274 9 S C 0.522 175.200 174.600 0.130 0.000 1.329 9 S CA -0.774 57.531 58.200 0.176 0.000 1.036 9 S CB 1.248 64.506 63.200 0.096 0.000 0.919 9 S HN 0.742 nan 8.310 nan 0.000 0.515 10 A N 1.795 124.633 122.820 0.031 0.000 2.580 10 A HA 0.438 4.758 4.320 -0.001 0.000 0.244 10 A C 1.542 179.000 177.584 -0.209 0.000 1.045 10 A CA 0.453 52.262 52.037 -0.379 0.000 0.761 10 A CB -1.130 17.677 19.000 -0.321 0.000 0.962 10 A HN 1.804 nan 8.150 nan 0.000 0.512 11 G N 1.683 110.341 108.800 -0.238 0.000 2.195 11 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.246 11 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.246 11 G C 0.527 175.420 174.900 -0.011 0.000 0.984 11 G CA 1.075 46.122 45.100 -0.089 0.000 0.633 11 G HN 2.186 nan 8.290 nan 0.000 0.525 12 T N -1.472 113.095 114.554 0.023 0.000 2.952 12 T HA 0.800 5.149 4.350 -0.001 0.000 0.286 12 T C 0.007 174.768 174.700 0.101 0.000 1.024 12 T CA 0.288 62.423 62.100 0.057 0.000 1.029 12 T CB 2.348 71.256 68.868 0.067 0.000 1.094 12 T HN 0.554 nan 8.240 nan 0.000 0.515 13 S N -0.012 115.731 115.700 0.071 0.000 2.638 13 S HA 0.845 5.315 4.470 -0.001 0.000 0.302 13 S C -0.458 174.177 174.600 0.057 0.000 1.096 13 S CA -0.737 57.510 58.200 0.078 0.000 0.953 13 S CB 1.598 64.785 63.200 -0.022 0.000 1.107 13 S HN 1.298 nan 8.310 nan 0.000 0.503 14 V N -1.204 118.736 119.914 0.044 0.000 2.971 14 V HA 0.631 4.751 4.120 -0.001 0.000 0.309 14 V C -1.677 174.385 176.094 -0.054 0.000 1.130 14 V CA -0.956 61.353 62.300 0.015 0.000 0.964 14 V CB 2.114 33.962 31.823 0.043 0.000 1.029 14 V HN 0.757 nan 8.190 nan 0.000 0.427 15 D N 3.651 124.034 120.400 -0.028 0.000 2.274 15 D HA 0.470 5.110 4.640 -0.001 0.000 0.239 15 D C -0.008 176.261 176.300 -0.051 0.000 1.104 15 D CA -0.070 53.907 54.000 -0.038 0.000 0.840 15 D CB 2.142 42.942 40.800 -0.001 0.000 1.100 15 D HN 0.579 nan 8.370 nan 0.000 0.477 16 L N 1.692 122.838 121.223 -0.128 0.000 2.490 16 L HA 0.067 4.406 4.340 -0.001 0.000 0.274 16 L C 1.635 178.564 176.870 0.098 0.000 1.201 16 L CA -0.278 54.500 54.840 -0.103 0.000 0.869 16 L CB 0.669 42.658 42.059 -0.118 0.000 1.123 16 L HN 0.465 nan 8.230 nan 0.000 0.484 17 A N 3.150 126.116 122.820 0.244 0.000 1.970 17 A HA 0.301 4.621 4.320 -0.001 0.000 0.216 17 A C 1.012 178.656 177.584 0.100 0.000 1.170 17 A CA 1.085 53.211 52.037 0.149 0.000 0.645 17 A CB -0.023 19.054 19.000 0.129 0.000 0.816 17 A HN 0.730 nan 8.150 nan 0.000 0.447 18 A N 0.983 123.873 122.820 0.116 0.000 2.332 18 A HA 0.637 4.957 4.320 -0.001 0.000 0.300 18 A C -2.777 174.846 177.584 0.065 0.000 1.153 18 A CA -1.799 50.283 52.037 0.076 0.000 0.764 18 A CB 0.739 19.779 19.000 0.067 0.000 1.174 18 A HN 0.189 nan 8.150 nan 0.000 0.467 19 P HA 0.170 nan 4.420 nan 0.000 0.270 19 P C -0.452 176.880 177.300 0.055 0.000 1.223 19 P CA 0.058 63.186 63.100 0.047 0.000 0.785 19 P CB 0.927 32.655 31.700 0.047 0.000 0.923 20 V N 2.119 122.069 119.914 0.059 0.000 2.347 20 V HA 0.314 4.434 4.120 -0.001 0.000 0.280 20 V C 0.894 177.045 176.094 0.095 0.000 1.021 20 V CA 0.136 62.482 62.300 0.076 0.000 0.847 20 V CB 0.859 32.726 31.823 0.073 0.000 0.990 20 V HN 0.743 nan 8.190 nan 0.000 0.444 21 T N 2.941 117.548 114.554 0.088 0.000 2.762 21 T HA 0.368 4.718 4.350 -0.001 0.000 0.272 21 T C 0.220 174.969 174.700 0.081 0.000 0.982 21 T CA -0.316 61.832 62.100 0.081 0.000 1.013 21 T CB 1.601 70.507 68.868 0.064 0.000 1.309 21 T HN 0.611 nan 8.240 nan 0.000 0.572 22 T N 1.441 116.032 114.554 0.062 0.000 2.905 22 T HA 0.387 4.737 4.350 -0.001 0.000 0.299 22 T C 1.366 176.120 174.700 0.089 0.000 1.024 22 T CA 1.190 63.328 62.100 0.064 0.000 1.151 22 T CB -0.130 68.766 68.868 0.047 0.000 0.987 22 T HN 1.213 nan 8.240 nan 0.000 0.535 23 G N 3.156 112.029 108.800 0.121 0.000 2.258 23 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.233 23 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.233 23 G C -0.047 174.946 174.900 0.154 0.000 1.006 23 G CA -0.109 45.076 45.100 0.141 0.000 0.620 23 G HN 0.673 nan 8.290 nan 0.000 0.511 24 D N 0.374 120.855 120.400 0.135 0.000 2.383 24 D HA 0.702 5.341 4.640 -0.001 0.000 0.248 24 D C 0.855 177.230 176.300 0.125 0.000 1.170 24 D CA 0.175 54.257 54.000 0.135 0.000 0.977 24 D CB 1.201 42.069 40.800 0.114 0.000 1.120 24 D HN 0.406 nan 8.370 nan 0.000 0.481 25 I N -0.265 120.370 120.570 0.108 0.000 2.934 25 I HA 0.476 4.646 4.170 -0.001 0.000 0.306 25 I C -0.880 175.255 176.117 0.030 0.000 1.110 25 I CA -1.127 60.165 61.300 -0.014 0.000 1.019 25 I CB 2.629 40.567 38.000 -0.103 0.000 1.227 25 I HN -0.042 nan 8.210 nan 0.000 0.434 26 V N 2.959 122.817 119.914 -0.094 0.000 2.711 26 V HA 0.595 4.714 4.120 -0.001 0.000 0.304 26 V C -1.132 174.834 176.094 -0.212 0.000 1.097 26 V CA 0.176 62.398 62.300 -0.131 0.000 0.906 26 V CB 2.334 34.053 31.823 -0.174 0.000 1.015 26 V HN 0.846 nan 8.190 nan 0.000 0.427 27 T N 7.309 121.726 114.554 -0.229 0.000 2.848 27 T HA 0.643 4.993 4.350 -0.001 0.000 0.285 27 T C -1.014 173.397 174.700 -0.483 0.000 0.995 27 T CA -0.066 61.841 62.100 -0.322 0.000 0.970 27 T CB 1.154 69.823 68.868 -0.331 0.000 0.976 27 T HN 0.415 nan 8.240 nan 0.000 0.441 28 F N 2.552 122.283 119.950 -0.366 0.000 2.415 28 F HA 0.576 5.103 4.527 -0.001 0.000 0.348 28 F C -0.287 175.198 175.800 -0.525 0.000 1.119 28 F CA -1.078 56.746 58.000 -0.294 0.000 1.069 28 F CB 0.688 39.538 39.000 -0.251 0.000 1.124 28 F HN 0.451 nan 8.300 nan 0.000 0.472 29 F N 1.770 121.669 119.950 -0.085 0.000 2.411 29 F HA 0.402 4.928 4.527 -0.001 0.000 0.352 29 F C 0.339 175.999 175.800 -0.232 0.000 1.123 29 F CA -0.663 57.250 58.000 -0.146 0.000 1.044 29 F CB 1.753 40.697 39.000 -0.093 0.000 1.135 29 F HN 0.303 nan 8.300 nan 0.000 0.461 30 S N 1.236 116.809 115.700 -0.212 0.000 2.451 30 S HA 0.334 4.804 4.470 -0.001 0.000 0.301 30 S C 0.509 175.055 174.600 -0.091 0.000 1.116 30 S CA -0.609 57.427 58.200 -0.274 0.000 1.093 30 S CB 0.884 63.697 63.200 -0.644 0.000 1.017 30 S HN 0.655 nan 8.310 nan 0.000 0.482 31 S N 3.130 118.809 115.700 -0.035 0.000 2.763 31 S HA 0.627 5.096 4.470 -0.001 0.000 0.237 31 S C 0.254 174.855 174.600 0.002 0.000 0.966 31 S CA -0.085 58.113 58.200 -0.003 0.000 1.017 31 S CB -0.486 62.717 63.200 0.006 0.000 0.780 31 S HN 1.158 nan 8.310 nan 0.000 0.476 32 A N 0.709 123.526 122.820 -0.004 0.000 2.597 32 A HA 0.675 4.995 4.320 -0.001 0.000 0.292 32 A C -1.675 175.918 177.584 0.015 0.000 1.057 32 A CA -0.708 51.335 52.037 0.009 0.000 0.674 32 A CB 0.946 19.959 19.000 0.021 0.000 1.278 32 A HN 0.444 nan 8.150 nan 0.000 0.416 33 L N 2.333 123.545 121.223 -0.018 0.000 2.457 33 L HA 0.418 4.757 4.340 -0.001 0.000 0.266 33 L C -1.228 175.583 176.870 -0.099 0.000 0.979 33 L CA -0.557 54.234 54.840 -0.082 0.000 0.857 33 L CB 1.481 43.480 42.059 -0.100 0.000 1.213 33 L HN 0.796 nan 8.230 nan 0.000 0.418 34 N N 6.576 125.196 118.700 -0.132 0.000 3.091 34 N HA 0.220 4.959 4.740 -0.001 0.000 0.255 34 N C 0.847 176.271 175.510 -0.143 0.000 1.204 34 N CA -0.274 52.709 53.050 -0.111 0.000 0.990 34 N CB 1.277 39.712 38.487 -0.087 0.000 1.260 34 N HN 0.622 nan 8.380 nan 0.000 0.502 35 L N -0.014 121.133 121.223 -0.126 0.000 2.622 35 L HA 0.031 4.370 4.340 -0.001 0.000 0.233 35 L C 0.763 177.591 176.870 -0.069 0.000 1.156 35 L CA 0.609 55.384 54.840 -0.108 0.000 0.866 35 L CB -0.119 41.898 42.059 -0.071 0.000 0.980 35 L HN 0.209 nan 8.230 nan 0.000 0.448 36 N N -0.001 118.661 118.700 -0.062 0.000 2.235 36 N HA 0.214 4.953 4.740 -0.001 0.000 0.231 36 N C 0.511 175.993 175.510 -0.046 0.000 1.177 36 N CA 0.030 53.053 53.050 -0.044 0.000 0.874 36 N CB 0.765 39.234 38.487 -0.031 0.000 1.097 36 N HN 0.117 nan 8.380 nan 0.000 0.518 37 A N 0.372 123.154 122.820 -0.063 0.000 2.366 37 A HA 0.556 4.876 4.320 -0.001 0.000 0.250 37 A C 1.177 178.731 177.584 -0.050 0.000 1.099 37 A CA 0.117 52.118 52.037 -0.059 0.000 0.794 37 A CB -0.202 18.750 19.000 -0.081 0.000 1.056 37 A HN 0.185 nan 8.150 nan 0.000 0.499 38 G N -1.127 107.647 108.800 -0.042 0.000 2.647 38 G HA2 0.521 4.480 3.960 -0.001 0.000 0.271 38 G HA3 0.521 4.480 3.960 -0.001 0.000 0.271 38 G C 0.449 175.325 174.900 -0.040 0.000 1.300 38 G CA 0.129 45.207 45.100 -0.036 0.000 0.997 38 G HN 1.546 nan 8.290 nan 0.000 0.533 39 A N -0.987 121.812 122.820 -0.034 0.000 2.371 39 A HA 0.657 4.976 4.320 -0.001 0.000 0.257 39 A C 0.928 178.489 177.584 -0.039 0.000 1.089 39 A CA 0.298 52.314 52.037 -0.035 0.000 0.794 39 A CB 0.263 19.245 19.000 -0.029 0.000 1.029 39 A HN 1.298 nan 8.150 nan 0.000 0.488 40 G N 0.206 108.980 108.800 -0.043 0.000 2.580 40 G HA2 0.423 4.383 3.960 -0.001 0.000 0.278 40 G HA3 0.423 4.383 3.960 -0.001 0.000 0.278 40 G C -0.142 174.734 174.900 -0.040 0.000 1.212 40 G CA -0.153 44.919 45.100 -0.046 0.000 0.939 40 G HN 1.041 nan 8.290 nan 0.000 0.513 41 N N -0.027 118.649 118.700 -0.039 0.000 2.672 41 N HA 0.215 4.955 4.740 -0.001 0.000 0.295 41 N C -1.580 173.908 175.510 -0.036 0.000 1.924 41 N CA -1.097 51.933 53.050 -0.034 0.000 0.851 41 N CB 1.454 39.927 38.487 -0.025 0.000 1.281 41 N HN 0.368 nan 8.380 nan 0.000 0.494 42 P HA 0.212 nan 4.420 nan 0.000 0.257 42 P C -0.785 176.473 177.300 -0.069 0.000 1.241 42 P CA 0.019 63.082 63.100 -0.061 0.000 0.816 42 P CB 0.547 32.202 31.700 -0.075 0.000 1.150 43 N N 1.200 119.859 118.700 -0.068 0.000 2.479 43 N HA 0.097 4.836 4.740 -0.001 0.000 0.285 43 N C 0.752 176.230 175.510 -0.053 0.000 1.075 43 N CA -0.281 52.728 53.050 -0.068 0.000 0.967 43 N CB 1.103 39.552 38.487 -0.064 0.000 1.137 43 N HN 0.026 nan 8.380 nan 0.000 0.472 44 N N 0.265 118.932 118.700 -0.055 0.000 2.278 44 N HA 0.018 4.758 4.740 -0.001 0.000 0.181 44 N C -0.301 175.163 175.510 -0.076 0.000 1.023 44 N CA 1.046 54.052 53.050 -0.072 0.000 0.862 44 N CB 0.476 38.904 38.487 -0.099 0.000 1.003 44 N HN 0.457 nan 8.380 nan 0.000 0.431 45 T N -0.019 114.506 114.554 -0.049 0.000 2.956 45 T HA 0.357 4.707 4.350 -0.001 0.000 0.312 45 T C -0.678 174.092 174.700 0.116 0.000 1.151 45 T CA -0.737 61.362 62.100 -0.002 0.000 1.024 45 T CB 2.426 71.138 68.868 -0.260 0.000 1.140 45 T HN 0.144 nan 8.240 nan 0.000 0.473 46 T N 0.693 115.324 114.554 0.128 0.000 2.909 46 T HA 0.815 5.165 4.350 -0.001 0.000 0.299 46 T C -1.176 173.580 174.700 0.093 0.000 1.073 46 T CA -0.870 61.249 62.100 0.033 0.000 0.999 46 T CB 0.967 69.823 68.868 -0.020 0.000 1.098 46 T HN 0.436 nan 8.240 nan 0.000 0.477 47 L N 2.695 123.871 121.223 -0.079 0.000 2.365 47 L HA 0.662 5.002 4.340 -0.001 0.000 0.273 47 L C -0.560 176.184 176.870 -0.210 0.000 1.000 47 L CA -1.031 53.658 54.840 -0.252 0.000 0.819 47 L CB 1.926 43.610 42.059 -0.624 0.000 1.284 47 L HN 0.712 nan 8.230 nan 0.000 0.418 48 N N 3.979 122.597 118.700 -0.136 0.000 2.264 48 N HA 0.550 5.290 4.740 -0.001 0.000 0.288 48 N C -1.451 173.878 175.510 -0.302 0.000 1.094 48 N CA -0.575 52.330 53.050 -0.241 0.000 0.817 48 N CB 3.015 41.263 38.487 -0.400 0.000 1.604 48 N HN 0.384 nan 8.380 nan 0.000 0.473 49 L N 2.201 123.188 121.223 -0.393 0.000 2.298 49 L HA 0.541 4.881 4.340 -0.001 0.000 0.284 49 L C -0.891 175.759 176.870 -0.367 0.000 1.013 49 L CA -0.578 54.116 54.840 -0.244 0.000 0.824 49 L CB 0.359 42.309 42.059 -0.181 0.000 1.221 49 L HN 0.361 nan 8.230 nan 0.000 0.418 50 F N 1.442 121.371 119.950 -0.035 0.000 2.450 50 F HA 0.666 5.192 4.527 -0.001 0.000 0.332 50 F C 0.847 176.632 175.800 -0.025 0.000 1.093 50 F CA -0.522 57.431 58.000 -0.079 0.000 1.003 50 F CB 1.648 40.550 39.000 -0.164 0.000 1.151 50 F HN 0.491 nan 8.300 nan 0.000 0.474 51 A N 1.940 124.872 122.820 0.186 0.000 2.259 51 A HA 0.291 4.611 4.320 -0.001 0.000 0.278 51 A C 1.183 178.823 177.584 0.094 0.000 1.107 51 A CA -0.419 51.694 52.037 0.126 0.000 0.828 51 A CB 0.232 19.300 19.000 0.113 0.000 1.111 51 A HN 0.927 nan 8.150 nan 0.000 0.498 52 E N 0.385 120.623 120.200 0.063 0.000 2.118 52 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 52 E C 0.778 177.389 176.600 0.017 0.000 0.992 52 E CA 1.539 57.959 56.400 0.034 0.000 0.804 52 E CB -0.254 29.464 29.700 0.030 0.000 0.741 52 E HN 0.769 nan 8.360 nan 0.000 0.458 53 N N -0.121 118.596 118.700 0.027 0.000 2.370 53 N HA 0.035 4.774 4.740 -0.001 0.000 0.198 53 N C 1.032 176.543 175.510 0.002 0.000 1.156 53 N CA 0.774 53.832 53.050 0.012 0.000 0.839 53 N CB 0.606 39.106 38.487 0.021 0.000 0.989 53 N HN 0.221 nan 8.380 nan 0.000 0.468 54 G N -1.321 107.478 108.800 -0.002 0.000 2.199 54 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.254 54 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.254 54 G C 0.340 175.280 174.900 0.068 0.000 0.982 54 G CA 0.167 45.239 45.100 -0.046 0.000 0.632 54 G HN 0.851 nan 8.290 nan 0.000 0.529 55 A N -0.295 122.588 122.820 0.105 0.000 2.531 55 A HA 0.493 4.812 4.320 -0.001 0.000 0.236 55 A C 0.067 177.772 177.584 0.202 0.000 1.062 55 A CA 0.215 52.340 52.037 0.147 0.000 0.760 55 A CB 0.068 19.139 19.000 0.118 0.000 0.995 55 A HN 0.735 nan 8.150 nan 0.000 0.501 56 Y N 3.198 123.555 120.300 0.095 0.000 2.613 56 Y HA 0.118 4.667 4.550 -0.001 0.000 0.354 56 Y C 1.102 177.017 175.900 0.025 0.000 1.063 56 Y CA -0.356 57.742 58.100 -0.005 0.000 1.384 56 Y CB 0.436 38.875 38.460 -0.035 0.000 1.199 56 Y HN 0.595 nan 8.280 nan 0.000 0.517 57 L N 2.575 123.863 121.223 0.109 0.000 1.976 57 L HA -0.110 4.230 4.340 -0.001 0.000 0.209 57 L C 0.272 177.221 176.870 0.132 0.000 1.071 57 L CA 1.398 56.344 54.840 0.177 0.000 0.746 57 L CB -0.633 41.533 42.059 0.179 0.000 0.890 57 L HN 0.454 nan 8.230 nan 0.000 0.432 58 L N -1.477 119.695 121.223 -0.086 0.000 2.439 58 L HA 0.336 4.675 4.340 -0.001 0.000 0.270 58 L C -1.089 175.728 176.870 -0.088 0.000 0.972 58 L CA -0.490 54.220 54.840 -0.217 0.000 0.836 58 L CB 1.283 42.969 42.059 -0.621 0.000 1.255 58 L HN 0.239 nan 8.230 nan 0.000 0.404 59 H N 5.117 124.132 119.070 -0.091 0.000 2.511 59 H HA 0.675 5.231 4.556 -0.001 0.000 0.328 59 H C -1.277 173.901 175.328 -0.250 0.000 1.044 59 H CA -0.404 55.611 56.048 -0.055 0.000 1.212 59 H CB 0.983 30.815 29.762 0.118 0.000 1.428 59 H HN 0.592 nan 8.280 nan 0.000 0.483 60 I N 4.967 125.149 120.570 -0.647 0.000 2.382 60 I HA 0.497 4.666 4.170 -0.001 0.000 0.285 60 I C -0.459 175.117 176.117 -0.901 0.000 1.007 60 I CA -0.690 60.125 61.300 -0.808 0.000 1.142 60 I CB 1.408 39.090 38.000 -0.531 0.000 1.289 60 I HN 0.697 nan 8.210 nan 0.000 0.453 61 A N 6.851 129.059 122.820 -1.021 0.000 2.331 61 A HA 0.816 5.135 4.320 -0.001 0.000 0.320 61 A C -1.081 176.073 177.584 -0.715 0.000 1.138 61 A CA -0.331 51.278 52.037 -0.712 0.000 0.790 61 A CB 0.535 19.191 19.000 -0.573 0.000 1.206 61 A HN 0.505 nan 8.150 nan 0.000 0.470 62 F N 1.416 121.181 119.950 -0.309 0.000 2.415 62 F HA 0.591 5.117 4.527 -0.001 0.000 0.348 62 F C 0.848 176.528 175.800 -0.200 0.000 1.119 62 F CA -0.172 57.684 58.000 -0.241 0.000 1.069 62 F CB 1.821 40.663 39.000 -0.263 0.000 1.124 62 F HN 0.498 nan 8.300 nan 0.000 0.472 63 R N 4.450 124.936 120.500 -0.024 0.000 2.468 63 R HA 0.372 4.711 4.340 -0.001 0.000 0.302 63 R C 0.315 176.602 176.300 -0.021 0.000 1.041 63 R CA -0.450 55.624 56.100 -0.043 0.000 0.899 63 R CB 1.434 31.686 30.300 -0.079 0.000 1.167 63 R HN 0.752 nan 8.270 nan 0.000 0.483 64 L N 1.346 122.554 121.223 -0.026 0.000 2.156 64 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 64 L C 2.578 179.435 176.870 -0.021 0.000 1.095 64 L CA 1.228 56.054 54.840 -0.022 0.000 0.770 64 L CB -0.182 41.851 42.059 -0.043 0.000 0.914 64 L HN 0.664 nan 8.230 nan 0.000 0.439 65 Q N 0.656 120.439 119.800 -0.028 0.000 2.119 65 Q HA -0.155 4.185 4.340 -0.001 0.000 0.201 65 Q C 1.922 177.909 176.000 -0.022 0.000 0.972 65 Q CA 1.711 57.500 55.803 -0.024 0.000 0.847 65 Q CB 0.132 28.853 28.738 -0.028 0.000 0.903 65 Q HN 0.485 nan 8.270 nan 0.000 0.433 66 A N 0.568 123.372 122.820 -0.028 0.000 2.275 66 A HA 0.033 4.353 4.320 -0.001 0.000 0.212 66 A C 0.490 178.062 177.584 -0.019 0.000 1.201 66 A CA 0.115 52.135 52.037 -0.027 0.000 0.843 66 A CB -0.055 18.920 19.000 -0.041 0.000 0.873 66 A HN 0.518 nan 8.150 nan 0.000 0.492 67 N N -0.458 118.236 118.700 -0.011 0.000 2.686 67 N HA -0.154 4.585 4.740 -0.001 0.000 0.261 67 N C -0.660 174.852 175.510 0.003 0.000 1.001 67 N CA 1.147 54.201 53.050 0.006 0.000 0.764 67 N CB -1.250 37.244 38.487 0.012 0.000 0.898 67 N HN 0.642 nan 8.380 nan 0.000 0.544 68 V N 0.952 120.856 119.914 -0.017 0.000 3.178 68 V HA 0.656 4.776 4.120 -0.001 0.000 0.302 68 V C -0.963 175.062 176.094 -0.116 0.000 1.262 68 V CA -0.912 61.363 62.300 -0.043 0.000 1.030 68 V CB 2.394 34.185 31.823 -0.053 0.000 1.074 68 V HN 0.128 nan 8.190 nan 0.000 0.438 69 I N 5.405 125.868 120.570 -0.178 0.000 2.418 69 I HA 0.486 4.655 4.170 -0.001 0.000 0.287 69 I C -0.728 175.086 176.117 -0.505 0.000 1.008 69 I CA -0.619 60.402 61.300 -0.466 0.000 1.104 69 I CB 1.774 39.468 38.000 -0.510 0.000 1.264 69 I HN 0.352 nan 8.210 nan 0.000 0.438 70 I N 5.884 126.065 120.570 -0.648 0.000 2.428 70 I HA 0.380 4.549 4.170 -0.001 0.000 0.296 70 I C -0.638 175.024 176.117 -0.759 0.000 0.985 70 I CA -0.353 60.657 61.300 -0.484 0.000 1.260 70 I CB 1.144 38.928 38.000 -0.361 0.000 1.389 70 I HN 0.352 nan 8.210 nan 0.000 0.484 71 F N 4.835 124.696 119.950 -0.148 0.000 2.499 71 F HA 0.462 4.989 4.527 -0.000 0.000 0.333 71 F C 0.287 176.108 175.800 0.036 0.000 1.138 71 F CA -0.485 57.421 58.000 -0.156 0.000 0.945 71 F CB 1.405 40.346 39.000 -0.098 0.000 1.181 71 F HN 0.423 nan 8.300 nan 0.000 0.435 72 N N 0.431 119.227 118.700 0.159 0.000 3.243 72 N HA 0.662 5.402 4.740 -0.001 0.000 0.280 72 N C -1.494 174.254 175.510 0.398 0.000 1.545 72 N CA -0.582 52.672 53.050 0.341 0.000 0.854 72 N CB 2.366 41.013 38.487 0.266 0.000 1.612 72 N HN 0.424 nan 8.380 nan 0.000 0.577 73 S N -0.823 115.158 115.700 0.468 0.000 2.638 73 S HA 0.822 5.292 4.470 -0.001 0.000 0.274 73 S C -1.526 173.200 174.600 0.210 0.000 1.157 73 S CA -0.791 57.631 58.200 0.370 0.000 0.826 73 S CB 2.458 65.871 63.200 0.355 0.000 1.139 73 S HN 0.717 nan 8.310 nan 0.000 0.474 74 R N 0.763 121.285 120.500 0.037 0.000 2.736 74 R HA 0.436 4.775 4.340 -0.001 0.000 0.250 74 R C -1.946 174.322 176.300 -0.052 0.000 1.098 74 R CA -0.807 55.185 56.100 -0.179 0.000 0.978 74 R CB 0.604 30.414 30.300 -0.817 0.000 1.263 74 R HN 0.417 nan 8.270 nan 0.000 0.460 75 Q N 3.385 123.157 119.800 -0.046 0.000 2.421 75 Q HA 0.211 4.551 4.340 -0.001 0.000 0.255 75 Q C -1.471 174.523 176.000 -0.010 0.000 1.013 75 Q CA -1.426 54.378 55.803 0.000 0.000 0.895 75 Q CB 0.769 29.504 28.738 -0.005 0.000 1.271 75 Q HN 0.490 nan 8.270 nan 0.000 0.460 76 P HA -0.245 nan 4.420 nan 0.000 0.219 76 P C -0.339 176.952 177.300 -0.016 0.000 1.158 76 P CA 1.693 64.803 63.100 0.017 0.000 0.895 76 P CB 0.338 32.042 31.700 0.008 0.000 0.792 77 D N -0.698 119.684 120.400 -0.030 0.000 2.788 77 D HA 0.321 4.961 4.640 -0.001 0.000 0.289 77 D C 0.662 176.926 176.300 -0.059 0.000 1.340 77 D CA -0.020 53.954 54.000 -0.043 0.000 0.831 77 D CB 0.598 41.382 40.800 -0.027 0.000 1.103 77 D HN 0.110 nan 8.370 nan 0.000 0.476 78 G N 0.949 109.694 108.800 -0.093 0.000 2.788 78 G HA2 0.618 4.577 3.960 -0.001 0.000 0.293 78 G HA3 0.618 4.577 3.960 -0.001 0.000 0.293 78 G C -2.762 172.032 174.900 -0.176 0.000 1.305 78 G CA -1.066 43.974 45.100 -0.099 0.000 1.005 78 G HN -0.130 nan 8.290 nan 0.000 0.496 79 P HA 0.243 nan 4.420 nan 0.000 0.282 79 P C -0.790 176.410 177.300 -0.168 0.000 1.259 79 P CA -0.696 62.320 63.100 -0.140 0.000 0.826 79 P CB 1.246 32.931 31.700 -0.026 0.000 1.064 80 W N 0.847 122.108 121.300 -0.064 0.000 2.231 80 W HA 0.057 4.717 4.660 -0.001 0.000 0.341 80 W C 1.060 177.567 176.519 -0.021 0.000 1.298 80 W CA -0.148 57.149 57.345 -0.079 0.000 1.266 80 W CB -0.188 29.204 29.460 -0.114 0.000 1.172 80 W HN 0.230 nan 8.180 nan 0.000 0.568 81 L N 1.803 123.190 121.223 0.274 0.000 2.945 81 L HA 0.369 4.708 4.340 -0.001 0.000 0.171 81 L C 0.147 177.126 176.870 0.182 0.000 1.669 81 L CA -1.140 53.811 54.840 0.185 0.000 1.963 81 L CB -0.795 41.363 42.059 0.165 0.000 2.719 81 L HN -0.046 nan 8.230 nan 0.000 0.570 82 V N 0.873 120.875 119.914 0.148 0.000 2.439 82 V HA 0.046 4.166 4.120 -0.001 0.000 0.271 82 V C 0.117 176.306 176.094 0.158 0.000 1.040 82 V CA -0.207 62.165 62.300 0.120 0.000 1.002 82 V CB 0.235 32.103 31.823 0.075 0.000 1.000 82 V HN 0.480 nan 8.190 nan 0.000 0.477 83 E N 3.999 124.276 120.200 0.129 0.000 2.373 83 E HA 0.251 4.601 4.350 -0.001 0.000 0.267 83 E C -0.521 176.169 176.600 0.149 0.000 1.032 83 E CA -0.455 56.028 56.400 0.138 0.000 0.889 83 E CB 0.714 30.447 29.700 0.055 0.000 0.984 83 E HN 0.508 nan 8.360 nan 0.000 0.425 84 Q N 2.444 122.383 119.800 0.231 0.000 2.331 84 Q HA 0.381 4.720 4.340 -0.001 0.000 0.267 84 Q C -0.611 175.543 176.000 0.256 0.000 1.006 84 Q CA -0.325 55.609 55.803 0.220 0.000 0.818 84 Q CB 1.915 30.814 28.738 0.268 0.000 1.276 84 Q HN 0.393 nan 8.270 nan 0.000 0.450 85 R N 0.529 121.123 120.500 0.158 0.000 2.732 85 R HA 0.794 5.133 4.340 -0.001 0.000 0.278 85 R C -0.688 175.692 176.300 0.133 0.000 0.976 85 R CA -0.929 55.250 56.100 0.133 0.000 0.963 85 R CB 1.856 32.185 30.300 0.049 0.000 1.150 85 R HN 0.237 nan 8.270 nan 0.000 0.478 86 V N 1.516 121.509 119.914 0.131 0.000 2.577 86 V HA 0.256 4.376 4.120 -0.001 0.000 0.303 86 V C -0.300 175.828 176.094 0.057 0.000 1.042 86 V CA -0.720 61.645 62.300 0.110 0.000 0.872 86 V CB 2.058 33.993 31.823 0.186 0.000 0.998 86 V HN 0.801 nan 8.190 nan 0.000 0.423 87 S N 2.753 118.480 115.700 0.044 0.000 2.632 87 S HA 0.402 4.871 4.470 -0.001 0.000 0.271 87 S C -0.096 174.531 174.600 0.045 0.000 1.260 87 S CA -0.230 57.990 58.200 0.033 0.000 1.010 87 S CB 0.547 63.763 63.200 0.026 0.000 0.965 87 S HN 0.978 nan 8.310 nan 0.000 0.534 88 D N 0.551 120.978 120.400 0.045 0.000 4.201 88 D HA -0.126 4.513 4.640 -0.001 0.000 0.238 88 D C 0.691 177.052 176.300 0.102 0.000 1.070 88 D CA 0.084 54.121 54.000 0.062 0.000 1.208 88 D CB -0.522 40.311 40.800 0.054 0.000 0.825 88 D HN 0.243 nan 8.370 nan 0.000 0.404 89 V N 3.721 123.712 119.914 0.129 0.000 2.261 89 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 89 V C 2.739 179.027 176.094 0.322 0.000 1.047 89 V CA 2.674 65.120 62.300 0.243 0.000 1.015 89 V CB -0.818 31.141 31.823 0.226 0.000 0.642 89 V HN 0.727 nan 8.190 nan 0.000 0.446 90 A N 0.630 123.575 122.820 0.208 0.000 1.892 90 A HA -0.333 3.986 4.320 -0.001 0.000 0.218 90 A C 2.198 179.907 177.584 0.208 0.000 1.188 90 A CA 2.275 54.432 52.037 0.200 0.000 0.631 90 A CB -0.995 18.066 19.000 0.101 0.000 0.822 90 A HN 0.625 nan 8.150 nan 0.000 0.447 91 N N -0.646 118.138 118.700 0.141 0.000 2.348 91 N HA -0.182 4.558 4.740 -0.001 0.000 0.185 91 N C 1.389 176.953 175.510 0.090 0.000 1.019 91 N CA 1.394 54.505 53.050 0.101 0.000 0.880 91 N CB -0.126 38.403 38.487 0.070 0.000 0.965 91 N HN 0.499 nan 8.380 nan 0.000 0.437 92 Q N -0.682 119.179 119.800 0.102 0.000 2.269 92 Q HA 0.024 4.364 4.340 -0.001 0.000 0.201 92 Q C 0.836 176.743 176.000 -0.155 0.000 0.946 92 Q CA 0.661 56.441 55.803 -0.038 0.000 0.877 92 Q CB -0.230 28.451 28.738 -0.094 0.000 0.963 92 Q HN 0.436 nan 8.270 nan 0.000 0.472 93 F N 0.759 120.763 119.950 0.089 0.000 2.660 93 F HA 0.344 4.870 4.527 -0.000 0.000 0.302 93 F C 0.930 176.763 175.800 0.055 0.000 1.103 93 F CA -0.596 57.451 58.000 0.077 0.000 1.340 93 F CB -0.067 38.981 39.000 0.080 0.000 1.048 93 F HN -0.189 nan 8.300 nan 0.000 0.551 94 A N 0.278 123.200 122.820 0.170 0.000 2.565 94 A HA 0.386 4.705 4.320 -0.001 0.000 0.237 94 A C 1.557 179.196 177.584 0.092 0.000 1.053 94 A CA 1.026 53.132 52.037 0.116 0.000 0.755 94 A CB -0.588 18.459 19.000 0.079 0.000 0.980 94 A HN 0.930 nan 8.150 nan 0.000 0.506 95 G N 0.708 109.557 108.800 0.081 0.000 2.254 95 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.225 95 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.225 95 G C -0.029 174.913 174.900 0.070 0.000 1.003 95 G CA 0.182 45.321 45.100 0.065 0.000 0.622 95 G HN 0.939 nan 8.290 nan 0.000 0.507 96 I N 1.714 122.341 120.570 0.094 0.000 2.478 96 I HA 0.498 4.667 4.170 -0.001 0.000 0.287 96 I C -1.206 174.964 176.117 0.089 0.000 1.042 96 I CA -0.936 60.417 61.300 0.089 0.000 1.067 96 I CB 1.612 39.673 38.000 0.102 0.000 1.233 96 I HN -0.043 nan 8.210 nan 0.000 0.431 97 D N 2.944 123.380 120.400 0.060 0.000 2.326 97 D HA 0.612 5.252 4.640 -0.001 0.000 0.248 97 D C 1.107 177.426 176.300 0.032 0.000 1.001 97 D CA 0.586 54.611 54.000 0.042 0.000 0.961 97 D CB 2.282 43.101 40.800 0.031 0.000 1.183 97 D HN 0.799 nan 8.370 nan 0.000 0.502 98 G N 0.641 109.451 108.800 0.016 0.000 2.302 98 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.263 98 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.263 98 G C 0.304 175.211 174.900 0.013 0.000 0.995 98 G CA 1.545 46.652 45.100 0.012 0.000 0.622 98 G HN 0.700 nan 8.290 nan 0.000 0.538 99 K N -1.702 118.711 120.400 0.022 0.000 2.571 99 K HA 0.869 5.189 4.320 -0.001 0.000 0.289 99 K C -0.713 175.906 176.600 0.031 0.000 1.028 99 K CA -0.520 55.777 56.287 0.017 0.000 0.895 99 K CB 1.299 33.819 32.500 0.032 0.000 1.534 99 K HN 1.654 nan 8.250 nan 0.000 0.421 100 A N 0.740 123.554 122.820 -0.011 0.000 2.586 100 A HA 0.683 5.003 4.320 -0.001 0.000 0.291 100 A C -1.685 175.824 177.584 -0.125 0.000 1.062 100 A CA -0.977 51.078 52.037 0.031 0.000 0.666 100 A CB 1.533 20.620 19.000 0.146 0.000 1.281 100 A HN 0.885 nan 8.150 nan 0.000 0.421 101 M N -0.020 119.528 119.600 -0.088 0.000 2.421 101 M HA 0.772 5.252 4.480 -0.001 0.000 0.287 101 M C -1.855 174.347 176.300 -0.164 0.000 1.183 101 M CA -0.798 54.328 55.300 -0.291 0.000 0.916 101 M CB 1.885 34.188 32.600 -0.495 0.000 1.701 101 M HN 0.399 nan 8.290 nan 0.000 0.470 102 V N 1.521 121.343 119.914 -0.154 0.000 2.495 102 V HA 0.719 4.838 4.120 -0.001 0.000 0.298 102 V C -0.343 175.748 176.094 -0.005 0.000 1.031 102 V CA -0.261 62.050 62.300 0.017 0.000 0.871 102 V CB 2.046 33.964 31.823 0.159 0.000 0.988 102 V HN 1.016 nan 8.190 nan 0.000 0.432 103 T N 3.713 118.253 114.554 -0.024 0.000 2.861 103 T HA 0.657 5.007 4.350 -0.001 0.000 0.287 103 T C -0.727 173.921 174.700 -0.087 0.000 1.003 103 T CA -0.441 61.585 62.100 -0.123 0.000 0.977 103 T CB 1.897 70.629 68.868 -0.227 0.000 0.996 103 T HN 0.356 nan 8.240 nan 0.000 0.448 104 V N 3.581 123.406 119.914 -0.149 0.000 2.487 104 V HA 0.535 4.654 4.120 -0.001 0.000 0.298 104 V C -1.097 174.886 176.094 -0.184 0.000 1.028 104 V CA -0.858 61.406 62.300 -0.061 0.000 0.860 104 V CB 1.226 33.050 31.823 0.003 0.000 0.991 104 V HN 0.820 nan 8.190 nan 0.000 0.427 105 F N 2.542 122.483 119.950 -0.015 0.000 2.411 105 F HA 0.409 4.936 4.527 -0.000 0.000 0.352 105 F C 0.418 176.104 175.800 -0.191 0.000 1.123 105 F CA -0.475 57.429 58.000 -0.161 0.000 1.044 105 F CB 1.408 40.174 39.000 -0.390 0.000 1.135 105 F HN 0.422 nan 8.300 nan 0.000 0.461 106 D N 3.129 123.585 120.400 0.093 0.000 2.411 106 D HA 0.069 4.709 4.640 -0.001 0.000 0.225 106 D C 0.515 176.801 176.300 -0.025 0.000 1.156 106 D CA 0.025 54.059 54.000 0.056 0.000 0.874 106 D CB 0.265 41.149 40.800 0.140 0.000 1.034 106 D HN 0.480 nan 8.370 nan 0.000 0.502 107 H N 2.851 121.941 119.070 0.032 0.000 2.524 107 H HA 0.211 4.767 4.556 -0.000 0.000 0.280 107 H C 1.702 177.002 175.328 -0.047 0.000 1.018 107 H CA 0.536 56.587 56.048 0.006 0.000 1.165 107 H CB 0.608 30.373 29.762 0.004 0.000 1.411 107 H HN 0.732 nan 8.280 nan 0.000 0.569 108 G N 1.782 110.578 108.800 -0.006 0.000 3.909 108 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.218 108 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.218 108 G C 1.195 176.052 174.900 -0.073 0.000 1.404 108 G CA 0.614 45.692 45.100 -0.037 0.000 0.905 108 G HN 0.534 nan 8.290 nan 0.000 0.589 109 D N 1.115 121.494 120.400 -0.035 0.000 2.367 109 D HA 0.245 4.885 4.640 -0.001 0.000 0.207 109 D C 0.855 177.127 176.300 -0.048 0.000 1.034 109 D CA 0.811 54.785 54.000 -0.042 0.000 0.861 109 D CB 0.359 41.144 40.800 -0.025 0.000 0.943 109 D HN 0.598 nan 8.370 nan 0.000 0.515 110 K N -0.856 119.524 120.400 -0.033 0.000 2.536 110 K HA 0.368 4.688 4.320 -0.001 0.000 0.269 110 K C -1.651 174.959 176.600 0.017 0.000 0.965 110 K CA -0.720 55.584 56.287 0.028 0.000 0.860 110 K CB 2.103 34.665 32.500 0.103 0.000 1.423 110 K HN -0.128 nan 8.250 nan 0.000 0.438 111 Y N 1.402 121.835 120.300 0.221 0.000 2.334 111 Y HA 0.193 4.742 4.550 -0.001 0.000 0.336 111 Y C -0.021 175.957 175.900 0.131 0.000 0.960 111 Y CA -0.610 57.579 58.100 0.149 0.000 1.164 111 Y CB 2.016 40.570 38.460 0.157 0.000 1.155 111 Y HN 0.401 nan 8.280 nan 0.000 0.478 112 Q N 3.552 123.499 119.800 0.246 0.000 2.296 112 Q HA 0.506 4.846 4.340 -0.001 0.000 0.257 112 Q C -1.579 174.558 176.000 0.229 0.000 0.942 112 Q CA -0.588 55.355 55.803 0.233 0.000 0.939 112 Q CB 1.040 29.943 28.738 0.275 0.000 1.198 112 Q HN 0.530 nan 8.270 nan 0.000 0.429 113 V N 4.867 124.855 119.914 0.124 0.000 2.417 113 V HA 0.416 4.535 4.120 -0.001 0.000 0.291 113 V C -0.498 175.661 176.094 0.109 0.000 1.024 113 V CA -0.697 61.669 62.300 0.110 0.000 0.861 113 V CB 1.691 33.561 31.823 0.078 0.000 0.985 113 V HN 0.585 nan 8.190 nan 0.000 0.436 114 V N 6.410 126.399 119.914 0.125 0.000 2.444 114 V HA 0.499 4.619 4.120 -0.001 0.000 0.294 114 V C -0.228 175.883 176.094 0.029 0.000 1.022 114 V CA -0.441 61.916 62.300 0.094 0.000 0.850 114 V CB 1.903 33.826 31.823 0.166 0.000 0.992 114 V HN 0.694 nan 8.190 nan 0.000 0.426 115 I N 5.705 126.257 120.570 -0.031 0.000 2.304 115 I HA 0.401 4.571 4.170 -0.001 0.000 0.291 115 I C 0.767 176.805 176.117 -0.131 0.000 1.018 115 I CA 0.157 61.368 61.300 -0.148 0.000 1.260 115 I CB 0.911 38.690 38.000 -0.368 0.000 1.390 115 I HN 0.788 nan 8.210 nan 0.000 0.475 116 N N 4.658 123.310 118.700 -0.081 0.000 2.065 116 N HA -0.308 4.431 4.740 -0.001 0.000 0.169 116 N C 0.659 176.168 175.510 -0.002 0.000 0.608 116 N CA 2.057 55.094 53.050 -0.021 0.000 1.363 116 N CB -0.425 38.067 38.487 0.008 0.000 1.390 116 N HN 0.675 nan 8.380 nan 0.000 0.417 117 E N 0.909 121.115 120.200 0.009 0.000 2.526 117 E HA 0.140 4.489 4.350 -0.001 0.000 0.208 117 E C -0.046 176.569 176.600 0.024 0.000 0.997 117 E CA -0.077 56.340 56.400 0.028 0.000 0.961 117 E CB 0.679 30.397 29.700 0.031 0.000 1.030 117 E HN 0.223 nan 8.360 nan 0.000 0.483 118 K N 1.854 122.257 120.400 0.004 0.000 2.263 118 K HA 0.184 4.504 4.320 -0.001 0.000 0.272 118 K C -0.753 175.853 176.600 0.010 0.000 1.033 118 K CA -0.175 56.113 56.287 0.001 0.000 0.884 118 K CB 1.043 33.533 32.500 -0.016 0.000 1.107 118 K HN -0.211 nan 8.250 nan 0.000 0.460 119 T N 3.568 118.136 114.554 0.023 0.000 2.784 119 T HA 0.020 4.369 4.350 -0.001 0.000 0.291 119 T C 1.232 175.935 174.700 0.005 0.000 0.942 119 T CA -0.320 61.799 62.100 0.031 0.000 1.161 119 T CB 0.593 69.477 68.868 0.027 0.000 0.885 119 T HN 0.543 nan 8.240 nan 0.000 0.534 120 V N 2.470 122.382 119.914 -0.003 0.000 3.644 120 V HA 0.575 4.695 4.120 -0.001 0.000 0.267 120 V C 0.495 176.539 176.094 -0.084 0.000 1.277 120 V CA 0.103 62.393 62.300 -0.017 0.000 1.096 120 V CB -0.408 31.435 31.823 0.034 0.000 0.828 120 V HN 0.798 nan 8.190 nan 0.000 0.446 121 I N -0.090 120.402 120.570 -0.130 0.000 2.714 121 I HA 0.289 4.459 4.170 -0.001 0.000 0.290 121 I C -1.959 174.091 176.117 -0.111 0.000 1.663 121 I CA -0.348 60.836 61.300 -0.193 0.000 1.011 121 I CB 2.034 39.745 38.000 -0.481 0.000 1.462 121 I HN -0.029 nan 8.210 nan 0.000 0.476 122 Q N 6.085 125.857 119.800 -0.047 0.000 2.465 122 Q HA 0.221 4.560 4.340 -0.001 0.000 0.237 122 Q C -1.409 174.618 176.000 0.046 0.000 1.051 122 Q CA -0.338 55.486 55.803 0.034 0.000 0.874 122 Q CB 1.237 29.988 28.738 0.022 0.000 1.207 122 Q HN 0.530 nan 8.270 nan 0.000 0.508 123 Y N 2.320 122.597 120.300 -0.039 0.000 2.504 123 Y HA 0.091 4.641 4.550 -0.001 0.000 0.351 123 Y C -0.046 175.892 175.900 0.064 0.000 0.988 123 Y CA -0.085 58.010 58.100 -0.008 0.000 1.239 123 Y CB 0.734 39.200 38.460 0.010 0.000 1.128 123 Y HN 0.298 nan 8.280 nan 0.000 0.525 124 T N 7.502 121.861 114.554 -0.325 0.000 2.817 124 T HA 0.076 4.425 4.350 -0.001 0.000 0.295 124 T C -0.011 174.443 174.700 -0.410 0.000 0.958 124 T CA -0.325 61.619 62.100 -0.259 0.000 1.157 124 T CB 0.005 68.745 68.868 -0.213 0.000 0.898 124 T HN 0.533 nan 8.240 nan 0.000 0.536 125 K N 3.193 123.536 120.400 -0.096 0.000 2.436 125 K HA 0.031 4.351 4.320 -0.001 0.000 0.275 125 K C 1.192 177.807 176.600 0.025 0.000 0.999 125 K CA 0.124 56.460 56.287 0.083 0.000 0.980 125 K CB 0.576 33.115 32.500 0.065 0.000 0.919 125 K HN 0.674 nan 8.250 nan 0.000 0.484 126 Q N 1.133 121.028 119.800 0.158 0.000 2.378 126 Q HA 0.224 4.564 4.340 -0.001 0.000 0.229 126 Q C 0.045 176.127 176.000 0.137 0.000 0.882 126 Q CA 0.417 56.289 55.803 0.116 0.000 0.936 126 Q CB 0.716 29.554 28.738 0.166 0.000 1.092 126 Q HN 0.510 nan 8.270 nan 0.000 0.535 127 I N 0.842 121.527 120.570 0.192 0.000 2.607 127 I HA 0.228 4.398 4.170 -0.001 0.000 0.290 127 I C -0.462 175.756 176.117 0.169 0.000 1.129 127 I CA -0.733 60.663 61.300 0.160 0.000 1.042 127 I CB 2.287 40.392 38.000 0.174 0.000 1.242 127 I HN -0.047 nan 8.210 nan 0.000 0.421 128 S N 3.510 119.277 115.700 0.112 0.000 2.739 128 S HA 1.036 5.506 4.470 -0.001 0.000 0.306 128 S C -0.123 174.534 174.600 0.094 0.000 1.115 128 S CA -0.304 57.949 58.200 0.089 0.000 0.985 128 S CB 2.363 65.587 63.200 0.041 0.000 1.133 128 S HN 1.326 nan 8.310 nan 0.000 0.541 129 G N -0.378 108.471 108.800 0.081 0.000 2.347 129 G HA2 0.256 4.215 3.960 -0.001 0.000 0.477 129 G HA3 0.256 4.215 3.960 -0.001 0.000 0.477 129 G C -1.074 173.886 174.900 0.101 0.000 1.349 129 G CA -0.627 44.522 45.100 0.082 0.000 1.000 129 G HN 1.578 nan 8.290 nan 0.000 0.605 130 L N -1.383 119.893 121.223 0.088 0.000 2.395 130 L HA 0.818 5.158 4.340 -0.001 0.000 0.269 130 L C 0.357 177.292 176.870 0.107 0.000 1.133 130 L CA -0.713 54.183 54.840 0.094 0.000 0.812 130 L CB 0.969 43.070 42.059 0.070 0.000 1.125 130 L HN 0.493 nan 8.230 nan 0.000 0.452 131 T N 1.327 115.950 114.554 0.116 0.000 2.780 131 T HA 0.220 4.570 4.350 -0.001 0.000 0.294 131 T C 1.116 175.855 174.700 0.065 0.000 0.949 131 T CA 0.074 62.234 62.100 0.100 0.000 1.074 131 T CB 1.239 70.162 68.868 0.092 0.000 0.910 131 T HN 0.904 nan 8.240 nan 0.000 0.501 132 S N 1.204 116.943 115.700 0.065 0.000 2.526 132 S HA 0.302 4.771 4.470 -0.001 0.000 0.220 132 S C 0.689 175.297 174.600 0.013 0.000 1.017 132 S CA -0.283 57.938 58.200 0.036 0.000 0.930 132 S CB 0.198 63.420 63.200 0.037 0.000 0.856 132 S HN 0.733 nan 8.310 nan 0.000 0.497 133 S N 0.266 115.999 115.700 0.055 0.000 2.615 133 S HA 0.807 5.276 4.470 -0.001 0.000 0.269 133 S C -1.370 173.330 174.600 0.166 0.000 1.161 133 S CA -1.030 57.202 58.200 0.053 0.000 0.817 133 S CB 1.182 64.410 63.200 0.047 0.000 1.131 133 S HN 0.295 nan 8.310 nan 0.000 0.467 134 L N 1.075 122.390 121.223 0.155 0.000 2.409 134 L HA 0.920 5.259 4.340 -0.001 0.000 0.255 134 L C -0.616 176.456 176.870 0.338 0.000 1.027 134 L CA -0.801 54.190 54.840 0.251 0.000 0.834 134 L CB 2.381 44.542 42.059 0.170 0.000 1.426 134 L HN 1.104 nan 8.230 nan 0.000 0.411 135 S N -0.089 115.848 115.700 0.395 0.000 2.565 135 S HA 0.655 5.125 4.470 -0.001 0.000 0.269 135 S C -1.886 172.925 174.600 0.353 0.000 1.153 135 S CA -0.691 57.736 58.200 0.378 0.000 0.835 135 S CB 2.150 65.620 63.200 0.448 0.000 1.122 135 S HN 0.592 nan 8.310 nan 0.000 0.462 136 Y N 1.923 122.327 120.300 0.174 0.000 2.327 136 Y HA 0.594 5.143 4.550 -0.001 0.000 0.325 136 Y C -1.206 174.764 175.900 0.117 0.000 0.999 136 Y CA -1.108 57.059 58.100 0.111 0.000 1.195 136 Y CB 1.099 39.643 38.460 0.140 0.000 1.132 136 Y HN 0.980 nan 8.280 nan 0.000 0.455 137 N N 4.516 123.186 118.700 -0.050 0.000 2.392 137 N HA 0.831 5.571 4.740 -0.001 0.000 0.283 137 N C -1.436 173.921 175.510 -0.256 0.000 1.003 137 N CA -0.171 52.780 53.050 -0.165 0.000 0.892 137 N CB 1.072 39.590 38.487 0.051 0.000 1.193 137 N HN 0.916 nan 8.380 nan 0.000 0.487 138 A N 1.543 124.158 122.820 -0.342 0.000 2.490 138 A HA 0.388 4.707 4.320 -0.001 0.000 0.292 138 A C -1.068 176.405 177.584 -0.184 0.000 1.047 138 A CA -0.635 51.264 52.037 -0.230 0.000 0.632 138 A CB 1.306 20.175 19.000 -0.219 0.000 1.323 138 A HN 0.450 nan 8.150 nan 0.000 0.448 139 T N -0.853 113.640 114.554 -0.102 0.000 2.936 139 T HA 0.478 4.828 4.350 -0.001 0.000 0.282 139 T C 0.387 175.062 174.700 -0.042 0.000 1.003 139 T CA -0.163 61.897 62.100 -0.067 0.000 1.005 139 T CB 0.917 69.758 68.868 -0.044 0.000 1.097 139 T HN 0.520 nan 8.240 nan 0.000 0.532 140 E N 1.010 121.195 120.200 -0.024 0.000 2.416 140 E HA 0.055 4.405 4.350 -0.001 0.000 0.189 140 E C 0.507 177.106 176.600 -0.002 0.000 1.091 140 E CA 0.128 56.527 56.400 -0.001 0.000 0.889 140 E CB 0.332 30.035 29.700 0.005 0.000 1.015 140 E HN 0.424 nan 8.360 nan 0.000 0.479 141 E N -0.807 119.385 120.200 -0.014 0.000 2.467 141 E HA 0.000 4.350 4.350 -0.001 0.000 0.213 141 E C 1.366 177.951 176.600 -0.025 0.000 0.823 141 E CA 0.858 57.248 56.400 -0.016 0.000 1.233 141 E CB 0.930 30.620 29.700 -0.016 0.000 1.233 141 E HN 0.209 nan 8.360 nan 0.000 0.585 142 T N -2.013 112.521 114.554 -0.034 0.000 3.200 142 T HA 0.263 4.612 4.350 -0.001 0.000 0.284 142 T C 0.657 175.315 174.700 -0.070 0.000 1.009 142 T CA -0.291 61.779 62.100 -0.049 0.000 0.907 142 T CB 0.404 69.244 68.868 -0.047 0.000 1.120 142 T HN -0.109 nan 8.240 nan 0.000 0.534 143 S N 1.436 117.102 115.700 -0.057 0.000 2.580 143 S HA 0.438 4.907 4.470 -0.001 0.000 0.274 143 S C 1.349 175.854 174.600 -0.158 0.000 1.329 143 S CA -0.847 57.305 58.200 -0.080 0.000 1.036 143 S CB 0.160 63.385 63.200 0.040 0.000 0.919 143 S HN 0.541 nan 8.310 nan 0.000 0.515 144 I N 0.570 120.919 120.570 -0.367 0.000 3.684 144 I HA 0.366 4.535 4.170 -0.001 0.000 0.304 144 I C -0.757 175.128 176.117 -0.386 0.000 1.278 144 I CA 0.005 61.011 61.300 -0.489 0.000 1.272 144 I CB -0.087 37.434 38.000 -0.797 0.000 1.029 144 I HN 0.226 nan 8.210 nan 0.000 0.458 145 F N 1.136 120.979 119.950 -0.178 0.000 2.639 145 F HA 0.536 5.063 4.527 -0.001 0.000 0.339 145 F C 0.902 176.673 175.800 -0.050 0.000 1.071 145 F CA -2.032 55.859 58.000 -0.181 0.000 0.994 145 F CB 1.023 39.841 39.000 -0.303 0.000 1.341 145 F HN -0.085 nan 8.300 nan 0.000 0.498 146 S N -1.025 114.772 115.700 0.161 0.000 2.576 146 S HA 0.085 4.554 4.470 -0.001 0.000 0.272 146 S C 0.880 175.609 174.600 0.215 0.000 1.352 146 S CA -0.125 58.147 58.200 0.120 0.000 1.021 146 S CB 0.571 63.806 63.200 0.058 0.000 0.887 146 S HN 0.615 nan 8.310 nan 0.000 0.542 147 T N 0.553 115.219 114.554 0.187 0.000 2.759 147 T HA -0.018 4.332 4.350 -0.001 0.000 0.269 147 T C 0.622 175.515 174.700 0.322 0.000 1.042 147 T CA 1.047 63.286 62.100 0.232 0.000 1.140 147 T CB -0.248 68.694 68.868 0.122 0.000 0.864 147 T HN 0.504 nan 8.240 nan 0.000 0.455 148 V N 1.934 121.975 119.914 0.211 0.000 2.435 148 V HA 0.489 4.608 4.120 -0.001 0.000 0.290 148 V C -0.337 175.822 176.094 0.108 0.000 1.030 148 V CA -0.775 61.639 62.300 0.190 0.000 0.881 148 V CB 1.885 33.775 31.823 0.112 0.000 0.983 148 V HN -0.014 nan 8.190 nan 0.000 0.445 149 V N 4.044 124.012 119.914 0.090 0.000 2.540 149 V HA 0.413 4.533 4.120 -0.001 0.000 0.302 149 V C -0.084 176.060 176.094 0.082 0.000 1.035 149 V CA -0.633 61.642 62.300 -0.042 0.000 0.873 149 V CB 1.884 33.500 31.823 -0.344 0.000 0.992 149 V HN 0.966 nan 8.190 nan 0.000 0.428 150 E N 3.565 123.819 120.200 0.090 0.000 2.146 150 E HA 0.669 5.018 4.350 -0.001 0.000 0.282 150 E C -0.488 176.207 176.600 0.159 0.000 0.989 150 E CA -0.521 55.943 56.400 0.107 0.000 0.799 150 E CB 1.448 31.171 29.700 0.039 0.000 1.088 150 E HN 0.833 nan 8.360 nan 0.000 0.397 151 A N 4.112 126.986 122.820 0.090 0.000 2.304 151 A HA 0.530 4.850 4.320 -0.001 0.000 0.323 151 A C -0.943 176.657 177.584 0.027 0.000 1.195 151 A CA -0.651 51.338 52.037 -0.080 0.000 0.826 151 A CB 1.350 20.152 19.000 -0.330 0.000 1.184 151 A HN 0.434 nan 8.150 nan 0.000 0.496 152 V N 2.579 122.495 119.914 0.004 0.000 2.487 152 V HA 0.608 4.728 4.120 -0.001 0.000 0.298 152 V C 0.330 176.314 176.094 -0.184 0.000 1.028 152 V CA -0.263 61.989 62.300 -0.080 0.000 0.860 152 V CB 1.790 33.577 31.823 -0.060 0.000 0.991 152 V HN 1.066 nan 8.190 nan 0.000 0.427 153 T N 1.386 115.809 114.554 -0.218 0.000 2.859 153 T HA 0.737 5.087 4.350 -0.001 0.000 0.281 153 T C -1.108 173.378 174.700 -0.357 0.000 1.005 153 T CA -0.572 61.428 62.100 -0.166 0.000 1.025 153 T CB 1.271 70.139 68.868 -0.001 0.000 0.977 153 T HN 0.366 nan 8.240 nan 0.000 0.458 154 Y N 1.566 121.873 120.300 0.011 0.000 2.376 154 Y HA 0.528 5.078 4.550 -0.000 0.000 0.326 154 Y C 0.954 176.874 175.900 0.032 0.000 0.970 154 Y CA -0.816 57.297 58.100 0.022 0.000 1.248 154 Y CB 1.672 40.145 38.460 0.021 0.000 1.117 154 Y HN 1.042 nan 8.280 nan 0.000 0.476 155 T N -1.843 112.791 114.554 0.133 0.000 2.927 155 T HA 0.655 5.005 4.350 -0.001 0.000 0.286 155 T C 0.854 175.611 174.700 0.095 0.000 1.040 155 T CA -0.541 61.622 62.100 0.105 0.000 1.010 155 T CB 1.634 70.546 68.868 0.073 0.000 1.177 155 T HN 1.115 nan 8.240 nan 0.000 0.546 156 G N 0.062 108.909 108.800 0.080 0.000 2.179 156 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.257 156 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.257 156 G C 0.641 175.585 174.900 0.073 0.000 1.010 156 G CA 0.487 45.628 45.100 0.067 0.000 0.736 156 G HN 0.778 nan 8.290 nan 0.000 0.513 157 L N -0.270 121.006 121.223 0.088 0.000 2.044 157 L HA 0.219 4.559 4.340 -0.001 0.000 0.205 157 L C 2.326 179.239 176.870 0.071 0.000 1.075 157 L CA 1.041 55.934 54.840 0.088 0.000 0.747 157 L CB -0.832 41.293 42.059 0.111 0.000 0.903 157 L HN 0.545 nan 8.230 nan 0.000 0.435 158 A N 0.674 123.536 122.820 0.070 0.000 2.520 158 A HA 0.141 4.461 4.320 -0.001 0.000 0.235 158 A C 0.059 177.670 177.584 0.045 0.000 1.065 158 A CA -0.249 51.823 52.037 0.057 0.000 0.764 158 A CB 0.055 19.088 19.000 0.056 0.000 1.002 158 A HN 0.132 nan 8.150 nan 0.000 0.502 159 L N 0.000 121.245 121.223 0.037 0.000 2.949 159 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 159 L CA 0.000 54.858 54.840 0.030 0.000 0.813 159 L CB 0.000 42.073 42.059 0.023 0.000 0.961 159 L HN 0.000 nan 8.230 nan 0.000 0.502