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 1vou_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKKVAGIVKL QLPAGKATPA PPVGPALGQY GANIMEFTKA FNAQTADKGD DATA SEQUENCE AIIPVEITIY ADRSFTFITK TPPMSYLIRK AAGIGKGSST PNKAKVGKLN DATA SEQUENCE WDQVLEIAKT KMPDLNAGSV EAAANTVAGT ARSMGVTVEG GPN 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 0.000 176.187 176.300 -0.188 0.000 1.140 1 M CA 0.000 55.045 55.300 -0.425 0.000 0.988 1 M CB 0.000 32.264 32.600 -0.560 0.000 1.302 2 K N 1.147 121.488 120.400 -0.098 0.000 2.000 2 K HA -0.077 4.243 4.320 0.000 0.000 0.218 2 K C 0.964 177.533 176.600 -0.051 0.000 1.053 2 K CA 1.609 57.863 56.287 -0.055 0.000 0.946 2 K CB 0.025 32.511 32.500 -0.023 0.000 0.723 2 K HN 0.537 nan 8.250 nan 0.000 0.446 3 K N -0.803 119.575 120.400 -0.036 0.000 2.829 3 K HA 0.094 4.414 4.320 0.000 0.000 0.136 3 K C -1.553 175.044 176.600 -0.004 0.000 1.130 3 K CA -0.078 56.194 56.287 -0.025 0.000 1.121 3 K CB 0.569 33.058 32.500 -0.018 0.000 0.891 3 K HN -0.009 nan 8.250 nan 0.000 0.398 4 V N -0.069 119.852 119.914 0.012 0.000 3.167 4 V HA 0.846 4.966 4.120 0.000 0.000 0.293 4 V C -1.650 174.507 176.094 0.105 0.000 1.379 4 V CA -0.101 62.225 62.300 0.044 0.000 1.019 4 V CB 2.083 33.927 31.823 0.035 0.000 1.115 4 V HN 0.215 nan 8.190 nan 0.000 0.442 5 A N 3.061 125.953 122.820 0.120 0.000 2.373 5 A HA 1.033 5.353 4.320 0.000 0.000 0.291 5 A C 0.477 178.110 177.584 0.083 0.000 1.171 5 A CA 0.028 52.174 52.037 0.183 0.000 0.922 5 A CB 1.257 20.368 19.000 0.185 0.000 1.400 5 A HN 1.728 nan 8.150 nan 0.000 0.474 6 G N -1.589 107.228 108.800 0.027 0.000 2.945 6 G HA2 0.647 4.607 3.960 0.000 0.000 0.156 6 G HA3 0.647 4.607 3.960 0.000 0.000 0.156 6 G C 0.158 175.057 174.900 -0.002 0.000 1.375 6 G CA 0.158 45.257 45.100 -0.002 0.000 1.039 6 G HN 1.417 nan 8.290 nan 0.000 0.586 7 I N -4.926 115.638 120.570 -0.011 0.000 3.981 7 I HA 0.599 4.769 4.170 0.000 0.000 0.248 7 I C -0.791 175.321 176.117 -0.008 0.000 0.862 7 I CA -1.062 60.235 61.300 -0.005 0.000 1.956 7 I CB 0.295 38.296 38.000 0.003 0.000 1.107 7 I HN 0.720 nan 8.210 nan 0.000 0.394 8 V N 1.298 121.211 119.914 -0.001 0.000 3.532 8 V HA -0.150 3.970 4.120 0.000 0.000 0.505 8 V C -0.691 175.401 176.094 -0.003 0.000 0.682 8 V CA 0.308 62.608 62.300 0.001 0.000 2.056 8 V CB -1.095 30.731 31.823 0.005 0.000 2.484 8 V HN 0.736 nan 8.190 nan 0.000 0.509 9 K N 4.623 125.021 120.400 -0.003 0.000 2.259 9 K HA 0.878 5.198 4.320 0.000 0.000 0.252 9 K C -1.045 175.546 176.600 -0.014 0.000 0.936 9 K CA -0.946 55.335 56.287 -0.009 0.000 0.810 9 K CB 2.153 34.649 32.500 -0.007 0.000 1.143 9 K HN 0.385 nan 8.250 nan 0.000 0.427 10 L N 2.049 123.256 121.223 -0.028 0.000 2.434 10 L HA 0.288 4.628 4.340 0.000 0.000 0.260 10 L C -0.507 176.330 176.870 -0.054 0.000 0.983 10 L CA -0.419 54.400 54.840 -0.035 0.000 0.820 10 L CB 2.142 44.179 42.059 -0.037 0.000 1.361 10 L HN 0.709 nan 8.230 nan 0.000 0.410 11 Q N 2.906 122.678 119.800 -0.047 0.000 3.041 11 Q HA 0.286 4.626 4.340 0.000 0.000 0.372 11 Q C 0.028 175.986 176.000 -0.069 0.000 1.241 11 Q CA -0.414 55.356 55.803 -0.054 0.000 1.010 11 Q CB 0.120 28.839 28.738 -0.031 0.000 1.467 11 Q HN 0.459 nan 8.270 nan 0.000 0.462 12 L N -1.249 119.908 121.223 -0.110 0.000 2.810 12 L HA 0.066 4.406 4.340 0.000 0.000 0.279 12 L C -2.227 174.581 176.870 -0.103 0.000 1.144 12 L CA -1.142 53.622 54.840 -0.127 0.000 0.998 12 L CB -0.545 41.366 42.059 -0.246 0.000 1.342 12 L HN 0.055 nan 8.230 nan 0.000 0.473 13 P HA -0.057 nan 4.420 nan 0.000 0.316 13 P C 0.670 177.950 177.300 -0.034 0.000 1.413 13 P CA 0.571 63.650 63.100 -0.035 0.000 0.828 13 P CB 0.338 32.026 31.700 -0.021 0.000 1.787 14 A N -0.991 121.818 122.820 -0.017 0.000 2.359 14 A HA 0.456 4.776 4.320 0.000 0.000 0.240 14 A C 1.311 178.899 177.584 0.006 0.000 1.306 14 A CA 0.615 52.646 52.037 -0.011 0.000 0.898 14 A CB -1.474 17.520 19.000 -0.011 0.000 0.956 14 A HN 0.651 nan 8.150 nan 0.000 0.497 15 G N -0.507 108.303 108.800 0.017 0.000 2.176 15 G HA2 -0.205 3.755 3.960 0.000 0.000 0.232 15 G HA3 -0.205 3.755 3.960 0.000 0.000 0.232 15 G C 0.113 175.022 174.900 0.016 0.000 0.986 15 G CA -0.050 45.079 45.100 0.047 0.000 0.643 15 G HN 0.387 nan 8.290 nan 0.000 0.522 16 K N 0.763 121.156 120.400 -0.013 0.000 2.361 16 K HA 0.514 4.834 4.320 0.000 0.000 0.283 16 K C 0.676 177.240 176.600 -0.059 0.000 1.078 16 K CA 0.816 57.074 56.287 -0.048 0.000 1.041 16 K CB 0.898 33.374 32.500 -0.039 0.000 0.932 16 K HN 1.181 nan 8.250 nan 0.000 0.462 17 A N 1.892 124.618 122.820 -0.157 0.000 2.556 17 A HA 0.001 4.321 4.320 0.000 0.000 0.208 17 A C 0.919 178.140 177.584 -0.606 0.000 1.156 17 A CA 0.114 52.021 52.037 -0.216 0.000 1.290 17 A CB -0.075 18.958 19.000 0.055 0.000 1.169 17 A HN 0.616 nan 8.150 nan 0.000 0.468 18 T N -1.276 112.982 114.554 -0.493 0.000 3.071 18 T HA 0.212 4.562 4.350 0.000 0.000 0.239 18 T C 0.017 174.554 174.700 -0.271 0.000 0.997 18 T CA 1.296 63.087 62.100 -0.516 0.000 1.134 18 T CB -0.861 67.762 68.868 -0.409 0.000 0.928 18 T HN 0.196 nan 8.240 nan 0.000 0.453 19 P HA 0.477 nan 4.420 nan 0.000 0.203 19 P C 0.957 178.200 177.300 -0.095 0.000 1.202 19 P CA 1.604 64.633 63.100 -0.117 0.000 0.917 19 P CB -0.050 31.596 31.700 -0.090 0.000 0.750 20 A N -3.406 119.366 122.820 -0.079 0.000 2.249 20 A HA 0.213 4.533 4.320 0.000 0.000 0.127 20 A C -1.444 176.111 177.584 -0.048 0.000 1.452 20 A CA 0.396 52.398 52.037 -0.058 0.000 2.329 20 A CB -1.159 17.815 19.000 -0.044 0.000 2.363 20 A HN -0.010 nan 8.150 nan 0.000 1.122 21 P HA -0.252 nan 4.420 nan 0.000 0.218 21 P C -1.454 175.826 177.300 -0.032 0.000 1.018 21 P CA 3.164 66.244 63.100 -0.033 0.000 1.016 21 P CB -1.229 30.452 31.700 -0.032 0.000 0.748 22 P HA -0.139 nan 4.420 nan 0.000 0.219 22 P C 0.157 177.443 177.300 -0.023 0.000 0.910 22 P CA 1.976 65.057 63.100 -0.033 0.000 1.033 22 P CB -0.298 31.374 31.700 -0.046 0.000 0.630 23 V N -6.611 113.291 119.914 -0.019 0.000 4.911 23 V HA 0.433 4.553 4.120 0.000 0.000 0.659 23 V C 0.664 176.774 176.094 0.025 0.000 1.968 23 V CA -0.035 62.264 62.300 -0.002 0.000 3.229 23 V CB -0.068 31.757 31.823 0.003 0.000 0.706 23 V HN 0.419 nan 8.190 nan 0.000 0.593 24 G N 1.963 110.767 108.800 0.008 0.000 2.632 24 G HA2 0.105 4.065 3.960 0.000 0.000 0.183 24 G HA3 0.105 4.065 3.960 0.000 0.000 0.183 24 G C -0.822 174.131 174.900 0.088 0.000 1.592 24 G CA 0.719 45.856 45.100 0.061 0.000 0.880 24 G HN 0.524 nan 8.290 nan 0.000 0.399 25 P HA 0.126 nan 4.420 nan 0.000 0.242 25 P C 1.009 178.291 177.300 -0.030 0.000 1.198 25 P CA 1.093 64.201 63.100 0.013 0.000 0.756 25 P CB 0.062 31.763 31.700 0.003 0.000 0.911 26 A N -1.152 121.654 122.820 -0.022 0.000 2.147 26 A HA 0.140 4.460 4.320 0.000 0.000 0.211 26 A C 0.948 178.499 177.584 -0.054 0.000 1.160 26 A CA 0.615 52.629 52.037 -0.040 0.000 0.781 26 A CB -0.243 18.742 19.000 -0.024 0.000 0.842 26 A HN 0.173 nan 8.150 nan 0.000 0.475 27 L N -0.007 121.191 121.223 -0.041 0.000 2.502 27 L HA 0.556 4.896 4.340 0.000 0.000 0.249 27 L C -0.146 176.682 176.870 -0.070 0.000 1.446 27 L CA -0.165 54.644 54.840 -0.052 0.000 0.887 27 L CB 1.271 43.321 42.059 -0.016 0.000 1.126 27 L HN 0.254 nan 8.230 nan 0.000 0.509 28 G N 0.891 109.615 108.800 -0.127 0.000 1.788 28 G HA2 0.357 4.317 3.960 0.000 0.000 0.267 28 G HA3 0.357 4.317 3.960 0.000 0.000 0.267 28 G C -0.826 173.965 174.900 -0.182 0.000 1.786 28 G CA -0.067 44.949 45.100 -0.140 0.000 0.915 28 G HN 0.231 nan 8.290 nan 0.000 0.625 29 Q N 1.183 120.841 119.800 -0.237 0.000 1.374 29 Q HA 0.101 4.441 4.340 0.000 0.000 0.145 29 Q C 0.105 176.022 176.000 -0.137 0.000 0.627 29 Q CA 0.288 55.924 55.803 -0.279 0.000 0.641 29 Q CB -0.235 28.190 28.738 -0.522 0.000 1.126 29 Q HN 0.686 nan 8.270 nan 0.000 0.343 30 Y N -0.733 119.575 120.300 0.013 0.000 2.531 30 Y HA 0.581 5.131 4.550 0.000 0.000 0.249 30 Y C 0.898 176.822 175.900 0.040 0.000 1.168 30 Y CA -0.183 57.931 58.100 0.023 0.000 1.226 30 Y CB 2.018 40.489 38.460 0.017 0.000 1.177 30 Y HN 0.194 nan 8.280 nan 0.000 0.527 31 G N 0.391 109.283 108.800 0.153 0.000 2.338 31 G HA2 -0.018 3.942 3.960 0.000 0.000 0.115 31 G HA3 -0.018 3.942 3.960 0.000 0.000 0.115 31 G C 0.246 175.260 174.900 0.190 0.000 1.053 31 G CA -0.034 45.171 45.100 0.174 0.000 0.733 31 G HN 0.399 nan 8.290 nan 0.000 0.482 32 A N -0.083 122.733 122.820 -0.007 0.000 2.051 32 A HA 0.648 4.968 4.320 0.000 0.000 0.218 32 A C 1.638 178.879 177.584 -0.571 0.000 1.575 32 A CA 2.084 54.038 52.037 -0.138 0.000 0.700 32 A CB 0.145 19.079 19.000 -0.109 0.000 1.245 32 A HN 0.495 nan 8.150 nan 0.000 0.536 33 N N -2.948 115.402 118.700 -0.582 0.000 3.458 33 N HA 0.319 5.059 4.740 0.000 0.000 0.228 33 N C 0.577 175.648 175.510 -0.731 0.000 1.248 33 N CA 0.310 52.794 53.050 -0.943 0.000 1.187 33 N CB 0.668 38.381 38.487 -1.290 0.000 1.130 33 N HN 0.162 nan 8.380 nan 0.000 0.812 34 I N 0.362 120.644 120.570 -0.480 0.000 4.773 34 I HA -0.377 3.793 4.170 0.000 0.000 0.042 34 I C 1.122 177.237 176.117 -0.003 0.000 0.630 34 I CA 2.532 63.759 61.300 -0.122 0.000 0.606 34 I CB -1.516 36.413 38.000 -0.117 0.000 0.584 34 I HN 0.508 nan 8.210 nan 0.000 0.154 35 M N 0.039 119.551 119.600 -0.148 0.000 2.405 35 M HA 0.507 4.987 4.480 0.000 0.000 0.292 35 M C -0.336 175.908 176.300 -0.093 0.000 1.111 35 M CA 0.623 55.905 55.300 -0.031 0.000 0.979 35 M CB 0.813 33.400 32.600 -0.022 0.000 1.426 35 M HN 0.302 nan 8.290 nan 0.000 0.509 36 E N 0.153 120.127 120.200 -0.377 0.000 2.294 36 E HA 0.394 4.744 4.350 0.000 0.000 0.272 36 E C -1.225 175.012 176.600 -0.606 0.000 0.896 36 E CA -0.331 55.871 56.400 -0.330 0.000 0.802 36 E CB 1.469 30.985 29.700 -0.306 0.000 1.267 36 E HN 0.324 nan 8.360 nan 0.000 0.406 37 F N -0.499 119.381 119.950 -0.117 0.000 2.815 37 F HA 0.119 4.646 4.527 0.000 0.000 0.328 37 F C 0.946 176.704 175.800 -0.069 0.000 0.982 37 F CA 0.006 57.955 58.000 -0.084 0.000 1.154 37 F CB 0.895 39.857 39.000 -0.063 0.000 0.980 37 F HN 0.215 nan 8.300 nan 0.000 0.603 38 T N 1.679 116.303 114.554 0.116 0.000 2.882 38 T HA 0.169 4.519 4.350 0.000 0.000 0.287 38 T C 0.536 175.189 174.700 -0.078 0.000 1.014 38 T CA -0.388 61.727 62.100 0.025 0.000 1.049 38 T CB 0.875 69.759 68.868 0.028 0.000 1.001 38 T HN -0.003 nan 8.240 nan 0.000 0.525 39 K N -0.337 119.994 120.400 -0.114 0.000 3.088 39 K HA -0.178 4.142 4.320 0.000 0.000 0.273 39 K C -0.318 175.991 176.600 -0.485 0.000 1.111 39 K CA 0.851 56.997 56.287 -0.236 0.000 0.803 39 K CB -1.566 30.825 32.500 -0.181 0.000 1.226 39 K HN 0.924 nan 8.250 nan 0.000 0.485 40 A N 0.394 122.970 122.820 -0.407 0.000 2.770 40 A HA 0.505 4.825 4.320 0.000 0.000 0.295 40 A C -0.498 176.847 177.584 -0.397 0.000 1.256 40 A CA -0.434 51.247 52.037 -0.594 0.000 0.870 40 A CB -0.053 18.745 19.000 -0.337 0.000 1.451 40 A HN 0.372 nan 8.150 nan 0.000 0.505 41 F N 0.395 120.311 119.950 -0.057 0.000 2.448 41 F HA -0.191 4.336 4.527 0.000 0.000 0.366 41 F C 0.730 176.525 175.800 -0.008 0.000 1.110 41 F CA 1.423 59.415 58.000 -0.013 0.000 1.228 41 F CB -1.721 37.277 39.000 -0.002 0.000 1.732 41 F HN 0.887 nan 8.300 nan 0.000 0.795 42 N N -2.056 116.677 118.700 0.055 0.000 2.458 42 N HA 0.034 4.774 4.740 0.000 0.000 0.335 42 N C 1.339 176.848 175.510 -0.002 0.000 1.583 42 N CA 0.448 53.518 53.050 0.034 0.000 3.106 42 N CB -0.715 37.792 38.487 0.034 0.000 1.647 42 N HN 0.450 nan 8.380 nan 0.000 1.132 43 A N 1.230 124.018 122.820 -0.054 0.000 1.889 43 A HA 0.005 4.325 4.320 0.000 0.000 0.209 43 A C 1.279 178.894 177.584 0.052 0.000 1.315 43 A CA 1.237 53.258 52.037 -0.025 0.000 0.611 43 A CB -0.430 18.505 19.000 -0.108 0.000 0.950 43 A HN 0.358 nan 8.150 nan 0.000 0.477 44 Q N 0.223 120.076 119.800 0.088 0.000 2.247 44 Q HA 0.109 4.449 4.340 0.000 0.000 0.205 44 Q C -0.614 175.429 176.000 0.072 0.000 0.896 44 Q CA 0.241 56.095 55.803 0.086 0.000 0.950 44 Q CB 0.129 28.930 28.738 0.106 0.000 1.054 44 Q HN 0.449 nan 8.270 nan 0.000 0.482 45 T N 0.935 115.531 114.554 0.070 0.000 3.254 45 T HA 0.544 4.894 4.350 0.000 0.000 0.385 45 T C 0.222 174.945 174.700 0.039 0.000 1.528 45 T CA 0.001 62.149 62.100 0.079 0.000 1.212 45 T CB 0.602 69.570 68.868 0.168 0.000 1.145 45 T HN 0.180 nan 8.240 nan 0.000 0.631 46 A N 1.899 124.727 122.820 0.014 0.000 2.423 46 A HA 0.232 4.552 4.320 0.000 0.000 0.210 46 A C 0.842 178.423 177.584 -0.005 0.000 2.187 46 A CA -0.292 51.747 52.037 0.003 0.000 1.488 46 A CB -0.358 18.650 19.000 0.013 0.000 0.837 46 A HN 0.595 nan 8.150 nan 0.000 0.547 47 D N 1.539 121.929 120.400 -0.017 0.000 2.355 47 D HA 0.094 4.734 4.640 0.000 0.000 0.218 47 D C 0.558 176.838 176.300 -0.033 0.000 1.004 47 D CA 1.506 55.496 54.000 -0.017 0.000 0.880 47 D CB 0.031 40.820 40.800 -0.018 0.000 0.911 47 D HN 0.645 nan 8.370 nan 0.000 0.528 48 K N -3.455 116.910 120.400 -0.059 0.000 2.639 48 K HA 0.396 4.716 4.320 0.000 0.000 0.279 48 K C 0.281 176.843 176.600 -0.063 0.000 0.976 48 K CA -0.769 55.478 56.287 -0.066 0.000 0.861 48 K CB 0.574 32.982 32.500 -0.153 0.000 1.436 48 K HN -0.212 nan 8.250 nan 0.000 0.400 49 G N 0.343 109.126 108.800 -0.028 0.000 3.088 49 G HA2 0.057 4.017 3.960 0.000 0.000 0.212 49 G HA3 0.057 4.017 3.960 0.000 0.000 0.212 49 G C -0.458 174.434 174.900 -0.014 0.000 1.173 49 G CA 0.506 45.596 45.100 -0.016 0.000 0.779 49 G HN 0.603 nan 8.290 nan 0.000 0.540 50 D N -0.925 119.457 120.400 -0.030 0.000 2.491 50 D HA 0.495 5.135 4.640 0.000 0.000 0.232 50 D C 0.252 176.541 176.300 -0.018 0.000 1.334 50 D CA 0.036 54.038 54.000 0.003 0.000 0.909 50 D CB 0.528 41.363 40.800 0.058 0.000 1.513 50 D HN 0.099 nan 8.370 nan 0.000 0.514 51 A N 2.144 124.890 122.820 -0.123 0.000 3.044 51 A HA 0.808 5.128 4.320 0.000 0.000 0.200 51 A C 0.540 178.129 177.584 0.008 0.000 1.557 51 A CA 0.281 52.179 52.037 -0.231 0.000 1.647 51 A CB -0.005 18.637 19.000 -0.596 0.000 1.580 51 A HN 0.422 nan 8.150 nan 0.000 0.503 52 I N -3.311 117.241 120.570 -0.030 0.000 3.585 52 I HA 0.327 4.497 4.170 0.000 0.000 0.267 52 I C -1.406 174.682 176.117 -0.048 0.000 1.059 52 I CA 0.194 61.496 61.300 0.004 0.000 1.431 52 I CB 0.197 38.237 38.000 0.068 0.000 1.925 52 I HN 0.487 nan 8.210 nan 0.000 0.370 53 I N 3.368 123.915 120.570 -0.039 0.000 8.141 53 I HA -0.137 4.033 4.170 0.000 0.000 0.126 53 I C -2.443 173.590 176.117 -0.139 0.000 1.794 53 I CA 0.511 61.775 61.300 -0.061 0.000 2.140 53 I CB -1.382 36.584 38.000 -0.057 0.000 3.671 53 I HN 0.294 nan 8.210 nan 0.000 0.200 54 P HA 0.723 nan 4.420 nan 0.000 0.282 54 P C -0.750 176.504 177.300 -0.078 0.000 1.259 54 P CA -0.485 62.564 63.100 -0.084 0.000 0.826 54 P CB 2.674 34.361 31.700 -0.022 0.000 1.064 55 V N 0.630 120.494 119.914 -0.082 0.000 3.234 55 V HA 0.150 4.270 4.120 0.000 0.000 0.280 55 V C -0.013 176.080 176.094 -0.001 0.000 1.580 55 V CA -0.431 61.869 62.300 0.001 0.000 1.032 55 V CB 2.120 33.962 31.823 0.031 0.000 1.203 55 V HN 0.547 nan 8.190 nan 0.000 0.459 56 E N 3.316 123.540 120.200 0.040 0.000 2.474 56 E HA 0.350 4.700 4.350 0.000 0.000 0.195 56 E C 0.780 177.391 176.600 0.018 0.000 1.039 56 E CA 0.444 56.856 56.400 0.020 0.000 0.881 56 E CB -0.112 29.602 29.700 0.023 0.000 0.970 56 E HN 0.747 nan 8.360 nan 0.000 0.486 57 I N 2.128 122.730 120.570 0.054 0.000 3.563 57 I HA -0.272 3.898 4.170 0.000 0.000 0.126 57 I C -0.371 175.733 176.117 -0.022 0.000 0.984 57 I CA 0.737 62.078 61.300 0.069 0.000 2.746 57 I CB -0.241 37.802 38.000 0.072 0.000 1.175 57 I HN 0.237 nan 8.210 nan 0.000 0.343 58 T N 6.447 120.940 114.554 -0.102 0.000 2.918 58 T HA 0.550 4.900 4.350 0.000 0.000 0.302 58 T C 0.106 174.546 174.700 -0.433 0.000 1.045 58 T CA -0.811 61.073 62.100 -0.360 0.000 1.114 58 T CB 1.871 70.423 68.868 -0.527 0.000 0.965 58 T HN 0.391 nan 8.240 nan 0.000 0.540 59 I N 3.097 123.339 120.570 -0.547 0.000 2.542 59 I HA 0.281 4.451 4.170 0.000 0.000 0.278 59 I C -1.022 174.886 176.117 -0.349 0.000 1.069 59 I CA -0.903 60.214 61.300 -0.305 0.000 1.100 59 I CB 0.267 38.230 38.000 -0.062 0.000 1.204 59 I HN 0.692 nan 8.210 nan 0.000 0.470 60 Y N 2.593 122.850 120.300 -0.071 0.000 2.496 60 Y HA 0.507 5.057 4.550 0.000 0.000 0.325 60 Y C 1.686 177.578 175.900 -0.014 0.000 1.271 60 Y CA -0.761 57.307 58.100 -0.053 0.000 1.368 60 Y CB 0.720 39.122 38.460 -0.096 0.000 1.415 60 Y HN 0.551 nan 8.280 nan 0.000 0.527 61 A N -0.227 122.708 122.820 0.193 0.000 2.225 61 A HA -0.043 4.277 4.320 0.000 0.000 0.215 61 A C -0.096 177.544 177.584 0.093 0.000 1.164 61 A CA 1.117 53.219 52.037 0.108 0.000 0.710 61 A CB -0.979 18.063 19.000 0.070 0.000 0.780 61 A HN 0.771 nan 8.150 nan 0.000 0.473 62 D N -1.255 119.205 120.400 0.101 0.000 2.442 62 D HA 0.592 5.232 4.640 0.000 0.000 0.254 62 D C 0.024 176.389 176.300 0.109 0.000 1.069 62 D CA -0.450 53.596 54.000 0.076 0.000 1.017 62 D CB 0.621 41.442 40.800 0.036 0.000 1.172 62 D HN -0.044 nan 8.370 nan 0.000 0.561 63 R N 0.710 121.288 120.500 0.129 0.000 2.576 63 R HA 0.393 4.733 4.340 0.000 0.000 0.283 63 R C -0.572 175.867 176.300 0.231 0.000 1.493 63 R CA -0.366 55.889 56.100 0.259 0.000 1.170 63 R CB 0.823 31.248 30.300 0.208 0.000 1.189 63 R HN 0.428 nan 8.270 nan 0.000 0.542 64 S N 1.321 117.164 115.700 0.239 0.000 3.265 64 S HA 0.315 4.785 4.470 0.000 0.000 0.259 64 S C -0.460 174.298 174.600 0.264 0.000 1.089 64 S CA -0.067 58.235 58.200 0.171 0.000 0.811 64 S CB 0.052 63.283 63.200 0.052 0.000 0.858 64 S HN 0.424 nan 8.310 nan 0.000 0.452 65 F N 1.424 121.363 119.950 -0.019 0.000 2.059 65 F HA -0.176 4.351 4.527 0.000 0.000 0.432 65 F C 1.056 176.802 175.800 -0.090 0.000 1.193 65 F CA 0.889 58.855 58.000 -0.057 0.000 1.391 65 F CB -1.151 37.782 39.000 -0.110 0.000 2.224 65 F HN 0.465 nan 8.300 nan 0.000 0.727 66 T N -1.261 113.294 114.554 0.001 0.000 3.444 66 T HA 0.614 4.964 4.350 0.000 0.000 0.171 66 T C 0.256 174.713 174.700 -0.405 0.000 0.918 66 T CA 0.541 62.594 62.100 -0.078 0.000 0.974 66 T CB 0.668 69.621 68.868 0.141 0.000 1.239 66 T HN 0.457 nan 8.240 nan 0.000 0.300 67 F N 0.566 120.482 119.950 -0.056 0.000 2.546 67 F HA 0.661 5.188 4.527 0.000 0.000 0.200 67 F C -1.044 174.728 175.800 -0.048 0.000 1.416 67 F CA -1.103 56.835 58.000 -0.103 0.000 1.120 67 F CB 0.074 39.026 39.000 -0.080 0.000 1.997 67 F HN 0.107 nan 8.300 nan 0.000 0.174 68 I N 1.135 121.858 120.570 0.255 0.000 8.033 68 I HA -0.145 4.025 4.170 0.000 0.000 0.126 68 I C -0.367 175.864 176.117 0.190 0.000 1.834 68 I CA 0.805 62.203 61.300 0.164 0.000 2.071 68 I CB -1.534 36.542 38.000 0.126 0.000 3.728 68 I HN 0.600 nan 8.210 nan 0.000 0.180 69 T N 4.479 119.154 114.554 0.202 0.000 2.681 69 T HA 0.668 5.018 4.350 0.000 0.000 0.296 69 T C -0.192 174.615 174.700 0.180 0.000 1.157 69 T CA -0.892 61.369 62.100 0.269 0.000 1.025 69 T CB 1.366 70.524 68.868 0.484 0.000 1.441 69 T HN 0.342 nan 8.240 nan 0.000 0.504 70 K N 0.917 121.416 120.400 0.166 0.000 2.627 70 K HA 0.424 4.744 4.320 0.000 0.000 0.269 70 K C 0.062 176.727 176.600 0.109 0.000 1.029 70 K CA -0.423 55.928 56.287 0.107 0.000 1.026 70 K CB 0.202 32.746 32.500 0.073 0.000 1.350 70 K HN 0.627 nan 8.250 nan 0.000 0.506 71 T N 2.030 116.631 114.554 0.079 0.000 3.042 71 T HA 0.316 4.666 4.350 0.000 0.000 0.356 71 T C -2.131 172.611 174.700 0.071 0.000 1.233 71 T CA -2.007 60.137 62.100 0.074 0.000 1.038 71 T CB 0.477 69.379 68.868 0.055 0.000 1.089 71 T HN 0.039 nan 8.240 nan 0.000 0.531 72 P HA 0.013 nan 4.420 nan 0.000 0.218 72 P C -1.466 175.890 177.300 0.093 0.000 1.149 72 P CA 0.600 63.744 63.100 0.072 0.000 0.817 72 P CB -0.503 31.233 31.700 0.059 0.000 0.785 73 P HA -0.116 nan 4.420 nan 0.000 0.236 73 P C 1.421 178.785 177.300 0.107 0.000 1.172 73 P CA 0.924 64.095 63.100 0.120 0.000 0.759 73 P CB -0.453 31.300 31.700 0.088 0.000 0.843 74 M N 0.225 119.875 119.600 0.083 0.000 2.099 74 M HA -0.037 4.443 4.480 0.000 0.000 0.262 74 M C 0.999 177.338 176.300 0.065 0.000 1.067 74 M CA 1.615 56.951 55.300 0.061 0.000 1.124 74 M CB -0.945 31.685 32.600 0.050 0.000 1.353 74 M HN -0.134 nan 8.290 nan 0.000 0.410 75 S N 0.092 115.845 115.700 0.088 0.000 2.460 75 S HA 0.277 4.747 4.470 0.000 0.000 0.211 75 S C -1.545 173.160 174.600 0.175 0.000 1.312 75 S CA -0.432 57.821 58.200 0.089 0.000 1.256 75 S CB -0.648 62.595 63.200 0.072 0.000 1.086 75 S HN 0.396 nan 8.310 nan 0.000 0.507 76 Y N 2.043 122.348 120.300 0.009 0.000 2.146 76 Y HA 0.370 4.920 4.550 0.000 0.000 0.312 76 Y C -0.515 175.390 175.900 0.009 0.000 1.256 76 Y CA -0.523 57.583 58.100 0.010 0.000 1.468 76 Y CB 0.515 38.983 38.460 0.015 0.000 1.309 76 Y HN 0.285 nan 8.280 nan 0.000 0.377 77 L N 5.574 126.697 121.223 -0.168 0.000 4.730 77 L HA 0.175 4.515 4.340 0.000 0.000 0.571 77 L C -0.353 176.430 176.870 -0.145 0.000 0.645 77 L CA 1.429 56.215 54.840 -0.089 0.000 2.347 77 L CB -0.589 41.472 42.059 0.003 0.000 1.760 77 L HN 0.538 nan 8.230 nan 0.000 0.498 78 I N -3.590 116.864 120.570 -0.194 0.000 4.225 78 I HA 0.468 4.638 4.170 0.000 0.000 0.327 78 I C 0.518 176.505 176.117 -0.217 0.000 1.422 78 I CA -0.214 60.995 61.300 -0.152 0.000 1.150 78 I CB 0.292 38.241 38.000 -0.086 0.000 1.192 78 I HN 0.085 nan 8.210 nan 0.000 0.440 79 R N 2.206 122.450 120.500 -0.426 0.000 2.698 79 R HA 0.387 4.727 4.340 0.000 0.000 0.422 79 R C -0.398 175.501 176.300 -0.668 0.000 1.073 79 R CA -0.170 55.643 56.100 -0.478 0.000 1.054 79 R CB 0.647 30.699 30.300 -0.414 0.000 1.373 79 R HN 0.175 nan 8.270 nan 0.000 0.593 80 K N 0.739 120.872 120.400 -0.446 0.000 3.062 80 K HA 0.272 4.592 4.320 0.000 0.000 0.214 80 K C -1.415 175.110 176.600 -0.125 0.000 1.349 80 K CA 0.008 56.146 56.287 -0.249 0.000 0.805 80 K CB 0.972 33.334 32.500 -0.229 0.000 1.242 80 K HN 0.212 nan 8.250 nan 0.000 0.527 81 A N 0.782 123.546 122.820 -0.093 0.000 2.056 81 A HA 0.553 4.873 4.320 0.000 0.000 0.230 81 A C -0.551 177.004 177.584 -0.049 0.000 2.771 81 A CA 0.150 52.155 52.037 -0.054 0.000 1.995 81 A CB -0.664 18.302 19.000 -0.058 0.000 0.355 81 A HN 0.760 nan 8.150 nan 0.000 0.878 82 A N -1.068 121.725 122.820 -0.045 0.000 4.887 82 A HA 1.026 5.346 4.320 0.000 0.000 0.228 82 A C 0.567 178.137 177.584 -0.023 0.000 0.933 82 A CA 0.577 52.594 52.037 -0.033 0.000 0.598 82 A CB -0.650 18.323 19.000 -0.044 0.000 1.909 82 A HN 2.427 nan 8.150 nan 0.000 0.946 83 G N -1.725 107.064 108.800 -0.018 0.000 2.360 83 G HA2 0.529 4.489 3.960 0.000 0.000 0.276 83 G HA3 0.529 4.489 3.960 0.000 0.000 0.276 83 G C -2.038 172.862 174.900 0.000 0.000 1.256 83 G CA 0.063 45.161 45.100 -0.004 0.000 0.890 83 G HN 1.141 nan 8.290 nan 0.000 0.486 84 I N 2.346 122.920 120.570 0.007 0.000 2.464 84 I HA 0.641 4.811 4.170 0.000 0.000 0.277 84 I C 0.769 176.889 176.117 0.005 0.000 1.040 84 I CA 0.281 61.585 61.300 0.007 0.000 1.153 84 I CB -0.056 37.950 38.000 0.011 0.000 1.274 84 I HN 1.059 nan 8.210 nan 0.000 0.469 85 G N 5.478 114.280 108.800 0.003 0.000 3.319 85 G HA2 0.120 4.080 3.960 0.000 0.000 0.158 85 G HA3 0.120 4.080 3.960 0.000 0.000 0.158 85 G C -0.155 174.747 174.900 0.002 0.000 1.205 85 G CA -0.223 44.879 45.100 0.003 0.000 1.252 85 G HN 0.186 nan 8.290 nan 0.000 0.668 86 K N 2.154 122.556 120.400 0.002 0.000 3.000 86 K HA 0.302 4.622 4.320 0.000 0.000 0.265 86 K C 0.916 177.517 176.600 0.001 0.000 1.260 86 K CA 0.456 56.744 56.287 0.002 0.000 1.209 86 K CB -0.101 32.400 32.500 0.002 0.000 1.484 86 K HN 0.467 nan 8.250 nan 0.000 0.283 87 G N -0.366 108.434 108.800 0.001 0.000 2.894 87 G HA2 -0.070 3.890 3.960 0.000 0.000 0.202 87 G HA3 -0.070 3.890 3.960 0.000 0.000 0.202 87 G C -0.079 174.821 174.900 0.001 0.000 1.130 87 G CA -0.170 44.930 45.100 0.000 0.000 0.820 87 G HN 0.394 nan 8.290 nan 0.000 0.647 88 S N 0.605 116.305 115.700 0.001 0.000 2.488 88 S HA 0.677 5.147 4.470 0.000 0.000 0.310 88 S C 0.025 174.625 174.600 0.001 0.000 1.093 88 S CA 0.091 58.292 58.200 0.001 0.000 1.129 88 S CB 1.704 64.905 63.200 0.001 0.000 0.989 88 S HN 0.277 nan 8.310 nan 0.000 0.479 89 S N 2.165 117.866 115.700 0.001 0.000 3.853 89 S HA 0.428 4.898 4.470 0.000 0.000 0.186 89 S C 0.851 175.452 174.600 0.001 0.000 0.956 89 S CA 0.225 58.426 58.200 0.001 0.000 1.468 89 S CB 0.488 63.689 63.200 0.001 0.000 0.854 89 S HN 0.671 nan 8.310 nan 0.000 0.807 90 T N 2.156 116.711 114.554 0.001 0.000 3.293 90 T HA 0.451 4.801 4.350 0.000 0.000 0.276 90 T C -2.663 172.038 174.700 0.001 0.000 1.003 90 T CA -1.478 60.623 62.100 0.001 0.000 0.916 90 T CB -0.717 68.152 68.868 0.001 0.000 1.134 90 T HN 0.292 nan 8.240 nan 0.000 0.530 91 P HA -0.169 nan 4.420 nan 0.000 0.252 91 P C -0.530 176.771 177.300 0.002 0.000 1.084 91 P CA 1.309 64.410 63.100 0.002 0.000 0.762 91 P CB -0.366 31.335 31.700 0.002 0.000 0.657 92 N N 1.506 120.207 118.700 0.002 0.000 2.933 92 N HA -0.115 4.625 4.740 0.000 0.000 0.269 92 N C 0.235 175.746 175.510 0.001 0.000 1.154 92 N CA 0.455 53.506 53.050 0.002 0.000 0.662 92 N CB -0.569 37.919 38.487 0.002 0.000 1.049 92 N HN 0.589 nan 8.380 nan 0.000 0.549 93 K N -0.084 120.317 120.400 0.001 0.000 2.400 93 K HA 0.373 4.693 4.320 0.000 0.000 0.155 93 K C 0.198 176.798 176.600 0.000 0.000 1.954 93 K CA 0.718 57.005 56.287 0.001 0.000 1.203 93 K CB 0.553 33.053 32.500 0.001 0.000 2.000 93 K HN 0.398 nan 8.250 nan 0.000 0.532 94 A N 0.396 123.216 122.820 0.000 0.000 1.845 94 A HA 0.380 4.700 4.320 0.000 0.000 0.142 94 A C -0.580 177.004 177.584 -0.000 0.000 1.557 94 A CA -0.188 51.849 52.037 -0.000 0.000 2.797 94 A CB 0.504 19.504 19.000 -0.000 0.000 2.940 94 A HN -0.049 nan 8.150 nan 0.000 1.274 95 K N 0.387 120.787 120.400 0.000 0.000 2.744 95 K HA 0.230 4.550 4.320 0.000 0.000 0.165 95 K C -0.211 176.390 176.600 0.001 0.000 1.171 95 K CA 0.758 57.045 56.287 0.000 0.000 1.150 95 K CB 0.581 33.081 32.500 -0.001 0.000 0.862 95 K HN 0.896 nan 8.250 nan 0.000 0.460 96 V N -0.409 119.506 119.914 0.002 0.000 2.872 96 V HA 0.664 4.784 4.120 0.000 0.000 0.307 96 V C 0.623 176.719 176.094 0.004 0.000 1.072 96 V CA 0.436 62.738 62.300 0.002 0.000 1.148 96 V CB 0.322 32.146 31.823 0.002 0.000 0.954 96 V HN 0.495 nan 8.190 nan 0.000 0.490 97 G N 2.129 110.932 108.800 0.004 0.000 2.981 97 G HA2 0.103 4.063 3.960 0.000 0.000 0.686 97 G HA3 0.103 4.063 3.960 0.000 0.000 0.686 97 G C -0.974 173.931 174.900 0.008 0.000 1.068 97 G CA 0.048 45.151 45.100 0.005 0.000 0.806 97 G HN 1.432 nan 8.290 nan 0.000 0.568 98 K N 1.005 121.411 120.400 0.010 0.000 2.568 98 K HA 0.758 5.078 4.320 0.000 0.000 0.273 98 K C 0.158 176.768 176.600 0.017 0.000 0.951 98 K CA -0.774 55.523 56.287 0.016 0.000 0.854 98 K CB 1.470 33.981 32.500 0.019 0.000 1.424 98 K HN 0.331 nan 8.250 nan 0.000 0.427 99 L N 0.857 122.094 121.223 0.024 0.000 2.864 99 L HA 0.529 4.869 4.340 0.000 0.000 0.177 99 L C 0.013 176.903 176.870 0.033 0.000 1.341 99 L CA 0.150 55.001 54.840 0.019 0.000 0.892 99 L CB -0.090 41.976 42.059 0.011 0.000 1.290 99 L HN 0.754 nan 8.230 nan 0.000 0.545 100 N N -2.324 116.408 118.700 0.055 0.000 3.340 100 N HA -0.069 4.671 4.740 0.000 0.000 0.234 100 N C -0.587 175.009 175.510 0.143 0.000 1.196 100 N CA -0.490 52.613 53.050 0.089 0.000 0.958 100 N CB 0.209 38.727 38.487 0.052 0.000 1.608 100 N HN 0.178 nan 8.380 nan 0.000 0.515 101 W N 3.527 124.823 121.300 -0.008 0.000 2.378 101 W HA 0.097 4.757 4.660 0.000 0.000 0.313 101 W C 1.559 178.074 176.519 -0.007 0.000 1.197 101 W CA 1.948 59.289 57.345 -0.007 0.000 1.304 101 W CB -0.325 29.132 29.460 -0.005 0.000 1.148 101 W HN 0.647 nan 8.180 nan 0.000 0.494 102 D N -0.058 120.217 120.400 -0.209 0.000 2.269 102 D HA -0.162 4.478 4.640 0.000 0.000 0.208 102 D C 0.695 176.854 176.300 -0.235 0.000 0.963 102 D CA 0.810 54.552 54.000 -0.431 0.000 0.864 102 D CB -0.112 40.525 40.800 -0.271 0.000 0.936 102 D HN 0.157 nan 8.370 nan 0.000 0.505 103 Q N 0.274 120.006 119.800 -0.112 0.000 2.639 103 Q HA 0.107 4.447 4.340 0.000 0.000 0.301 103 Q C -0.499 175.458 176.000 -0.071 0.000 1.029 103 Q CA 0.069 55.826 55.803 -0.076 0.000 0.936 103 Q CB -0.281 28.436 28.738 -0.035 0.000 1.354 103 Q HN -0.065 nan 8.270 nan 0.000 0.417 104 V N 0.758 120.605 119.914 -0.112 0.000 3.047 104 V HA 0.108 4.228 4.120 0.000 0.000 0.374 104 V C -0.007 176.022 176.094 -0.107 0.000 1.399 104 V CA -0.139 62.111 62.300 -0.084 0.000 1.251 104 V CB 0.635 32.421 31.823 -0.062 0.000 1.228 104 V HN 0.443 nan 8.190 nan 0.000 0.589 105 L N 0.334 121.489 121.223 -0.113 0.000 3.031 105 L HA 0.477 4.817 4.340 0.000 0.000 0.167 105 L C 1.436 178.263 176.870 -0.071 0.000 1.203 105 L CA 1.034 55.811 54.840 -0.105 0.000 0.857 105 L CB 0.440 42.416 42.059 -0.139 0.000 1.368 105 L HN 0.417 nan 8.230 nan 0.000 0.534 106 E N 1.005 121.165 120.200 -0.067 0.000 2.303 106 E HA 0.061 4.411 4.350 0.000 0.000 0.211 106 E C -0.103 176.471 176.600 -0.043 0.000 1.223 106 E CA -0.088 56.283 56.400 -0.047 0.000 1.344 106 E CB 0.061 29.736 29.700 -0.043 0.000 1.299 106 E HN 0.336 nan 8.360 nan 0.000 0.441 107 I N 0.423 120.967 120.570 -0.045 0.000 3.083 107 I HA 0.276 4.446 4.170 0.000 0.000 0.336 107 I C 0.413 176.513 176.117 -0.029 0.000 1.497 107 I CA -0.030 61.246 61.300 -0.039 0.000 0.936 107 I CB 0.390 38.364 38.000 -0.044 0.000 1.671 107 I HN 0.165 nan 8.210 nan 0.000 0.535 108 A N 1.079 123.884 122.820 -0.025 0.000 2.400 108 A HA 0.040 4.360 4.320 0.000 0.000 0.202 108 A C 0.852 178.427 177.584 -0.015 0.000 2.711 108 A CA -0.231 51.796 52.037 -0.017 0.000 1.407 108 A CB -0.004 18.986 19.000 -0.018 0.000 0.690 108 A HN 0.048 nan 8.150 nan 0.000 0.481 109 K N 2.247 122.635 120.400 -0.020 0.000 3.006 109 K HA 0.462 4.782 4.320 0.000 0.000 0.262 109 K C -0.659 175.935 176.600 -0.009 0.000 1.289 109 K CA 0.823 57.100 56.287 -0.017 0.000 1.245 109 K CB -0.792 31.694 32.500 -0.025 0.000 1.614 109 K HN 0.179 nan 8.250 nan 0.000 0.322 110 T N 1.092 115.644 114.554 -0.003 0.000 3.824 110 T HA 0.223 4.573 4.350 0.000 0.000 0.232 110 T C -1.146 173.559 174.700 0.009 0.000 0.927 110 T CA -0.713 61.390 62.100 0.006 0.000 1.620 110 T CB 0.057 68.930 68.868 0.009 0.000 0.762 110 T HN 0.173 nan 8.240 nan 0.000 0.619 111 K N 1.820 122.224 120.400 0.007 0.000 2.761 111 K HA 0.542 4.862 4.320 0.000 0.000 0.257 111 K C -0.195 176.410 176.600 0.009 0.000 1.053 111 K CA -0.383 55.909 56.287 0.009 0.000 1.035 111 K CB 1.558 34.062 32.500 0.006 0.000 1.267 111 K HN 0.274 nan 8.250 nan 0.000 0.505 112 M N 1.723 121.330 119.600 0.012 0.000 1.567 112 M HA 0.095 4.575 4.480 0.000 0.000 0.196 112 M C -1.756 174.553 176.300 0.014 0.000 1.065 112 M CA 0.443 55.749 55.300 0.011 0.000 0.841 112 M CB 0.280 32.885 32.600 0.009 0.000 1.701 112 M HN 0.237 nan 8.290 nan 0.000 0.636 113 P HA 0.075 nan 4.420 nan 0.000 0.224 113 P C 0.449 177.763 177.300 0.023 0.000 1.157 113 P CA 1.477 64.590 63.100 0.020 0.000 0.799 113 P CB 0.330 32.045 31.700 0.025 0.000 0.809 114 D N -1.284 119.130 120.400 0.024 0.000 2.716 114 D HA 0.005 4.645 4.640 0.000 0.000 0.273 114 D C 0.639 176.951 176.300 0.020 0.000 1.024 114 D CA -0.147 53.868 54.000 0.025 0.000 0.944 114 D CB -0.318 40.500 40.800 0.030 0.000 1.186 114 D HN -0.150 nan 8.370 nan 0.000 0.485 115 L N 2.925 124.159 121.223 0.018 0.000 2.615 115 L HA 0.041 4.381 4.340 0.000 0.000 0.271 115 L C 0.672 177.550 176.870 0.012 0.000 1.183 115 L CA 0.536 55.384 54.840 0.014 0.000 0.933 115 L CB 0.017 42.083 42.059 0.012 0.000 1.199 115 L HN 0.132 nan 8.230 nan 0.000 0.487 116 N N 3.886 122.593 118.700 0.012 0.000 2.609 116 N HA -0.082 4.658 4.740 0.000 0.000 0.190 116 N C 1.045 176.560 175.510 0.008 0.000 1.157 116 N CA 0.922 53.978 53.050 0.011 0.000 0.918 116 N CB 0.493 38.986 38.487 0.011 0.000 0.978 116 N HN 0.735 nan 8.380 nan 0.000 0.448 117 A N 0.416 123.240 122.820 0.008 0.000 2.179 117 A HA 0.478 4.798 4.320 0.000 0.000 0.224 117 A C 1.129 178.717 177.584 0.006 0.000 1.759 117 A CA 0.764 52.804 52.037 0.006 0.000 0.688 117 A CB -0.846 18.158 19.000 0.005 0.000 1.342 117 A HN 0.186 nan 8.150 nan 0.000 0.543 118 G N -0.229 108.574 108.800 0.005 0.000 2.387 118 G HA2 0.083 4.043 3.960 0.000 0.000 0.270 118 G HA3 0.083 4.043 3.960 0.000 0.000 0.270 118 G C 0.002 174.903 174.900 0.003 0.000 0.957 118 G CA 0.512 45.614 45.100 0.005 0.000 1.352 118 G HN 1.064 nan 8.290 nan 0.000 0.457 119 S N -1.133 114.568 115.700 0.002 0.000 2.843 119 S HA 0.671 5.141 4.470 0.000 0.000 0.301 119 S C -0.103 174.496 174.600 -0.000 0.000 1.206 119 S CA -0.102 58.098 58.200 0.001 0.000 0.875 119 S CB 1.729 64.930 63.200 0.002 0.000 1.248 119 S HN 1.580 nan 8.310 nan 0.000 0.555 120 V N 2.098 122.011 119.914 -0.001 0.000 2.530 120 V HA 0.372 4.492 4.120 0.000 0.000 0.282 120 V C -0.068 176.025 176.094 -0.001 0.000 1.048 120 V CA 0.357 62.656 62.300 -0.001 0.000 0.997 120 V CB 0.045 31.867 31.823 -0.001 0.000 0.987 120 V HN 0.895 nan 8.190 nan 0.000 0.477 121 E N 4.069 124.269 120.200 -0.001 0.000 2.320 121 E HA -0.277 4.073 4.350 0.000 0.000 0.234 121 E C 0.519 177.119 176.600 0.001 0.000 1.183 121 E CA 0.659 57.059 56.400 0.000 0.000 0.713 121 E CB -1.465 28.236 29.700 0.001 0.000 1.226 121 E HN 1.143 nan 8.360 nan 0.000 0.382 122 A N -1.054 121.767 122.820 0.001 0.000 2.260 122 A HA 0.484 4.804 4.320 0.000 0.000 0.153 122 A C 1.165 178.750 177.584 0.002 0.000 1.906 122 A CA 0.419 52.457 52.037 0.002 0.000 1.444 122 A CB 0.294 19.295 19.000 0.002 0.000 1.615 122 A HN 0.497 nan 8.150 nan 0.000 0.356 123 A N -0.250 122.570 122.820 0.000 0.000 2.532 123 A HA 0.712 5.032 4.320 0.000 0.000 0.273 123 A C 0.919 178.502 177.584 -0.001 0.000 1.342 123 A CA 1.053 53.091 52.037 0.001 0.000 0.929 123 A CB -0.704 18.296 19.000 0.000 0.000 1.051 123 A HN 1.620 nan 8.150 nan 0.000 0.521 124 A N -0.376 122.443 122.820 -0.002 0.000 2.504 124 A HA 0.125 4.445 4.320 0.000 0.000 0.233 124 A C 0.869 178.452 177.584 -0.001 0.000 1.079 124 A CA 0.323 52.358 52.037 -0.003 0.000 1.080 124 A CB -0.888 18.108 19.000 -0.007 0.000 1.144 124 A HN 0.635 nan 8.150 nan 0.000 0.491 125 N N -0.971 117.730 118.700 0.001 0.000 2.387 125 N HA -0.073 4.667 4.740 0.000 0.000 0.176 125 N C 1.378 176.889 175.510 0.003 0.000 1.022 125 N CA 1.237 54.288 53.050 0.002 0.000 0.883 125 N CB -0.217 38.271 38.487 0.003 0.000 1.019 125 N HN 0.074 nan 8.380 nan 0.000 0.435 126 T N 1.119 115.675 114.554 0.003 0.000 2.668 126 T HA -0.007 4.343 4.350 0.000 0.000 0.262 126 T C 0.957 175.659 174.700 0.003 0.000 1.045 126 T CA 0.714 62.816 62.100 0.004 0.000 1.152 126 T CB -0.109 68.761 68.868 0.005 0.000 0.864 126 T HN -0.009 nan 8.240 nan 0.000 0.419 127 V N 1.857 121.772 119.914 0.002 0.000 2.322 127 V HA 0.635 4.755 4.120 0.000 0.000 0.258 127 V C 0.493 176.586 176.094 -0.002 0.000 1.074 127 V CA -0.122 62.178 62.300 0.000 0.000 0.909 127 V CB 0.009 31.832 31.823 0.000 0.000 1.090 127 V HN 0.534 nan 8.190 nan 0.000 0.486 128 A N 3.649 126.469 122.820 -0.001 0.000 2.474 128 A HA 0.688 5.008 4.320 0.000 0.000 0.249 128 A C 0.488 178.073 177.584 0.001 0.000 0.891 128 A CA 0.323 52.360 52.037 -0.000 0.000 1.135 128 A CB 0.365 19.366 19.000 0.002 0.000 1.191 128 A HN 1.114 nan 8.150 nan 0.000 0.471 129 G N -1.181 107.619 108.800 -0.000 0.000 2.139 129 G HA2 0.473 4.433 3.960 0.000 0.000 0.315 129 G HA3 0.473 4.433 3.960 0.000 0.000 0.315 129 G C -0.278 174.621 174.900 -0.001 0.000 1.599 129 G CA 0.597 45.697 45.100 0.001 0.000 0.960 129 G HN 0.162 nan 8.290 nan 0.000 0.615 130 T N 1.002 115.554 114.554 -0.003 0.000 3.168 130 T HA 0.285 4.635 4.350 0.000 0.000 0.261 130 T C 1.824 176.521 174.700 -0.005 0.000 0.931 130 T CA 1.058 63.155 62.100 -0.005 0.000 0.949 130 T CB 0.524 69.385 68.868 -0.011 0.000 1.229 130 T HN 1.102 nan 8.240 nan 0.000 0.504 131 A N 1.216 124.033 122.820 -0.006 0.000 2.507 131 A HA 0.374 4.694 4.320 0.000 0.000 0.270 131 A C 1.772 179.356 177.584 -0.001 0.000 1.318 131 A CA -0.187 51.847 52.037 -0.005 0.000 0.924 131 A CB -0.380 18.616 19.000 -0.008 0.000 1.061 131 A HN 0.231 nan 8.150 nan 0.000 0.516 132 R N -0.519 119.982 120.500 0.000 0.000 2.096 132 R HA -0.107 4.233 4.340 0.000 0.000 0.235 132 R C 2.295 178.596 176.300 0.002 0.000 1.127 132 R CA 1.487 57.588 56.100 0.002 0.000 0.968 132 R CB -0.099 30.202 30.300 0.003 0.000 0.861 132 R HN 0.517 nan 8.270 nan 0.000 0.440 133 S N -0.087 115.614 115.700 0.001 0.000 2.442 133 S HA -0.128 4.342 4.470 0.000 0.000 0.236 133 S C 1.562 176.163 174.600 0.001 0.000 1.007 133 S CA 1.107 59.308 58.200 0.002 0.000 0.965 133 S CB 0.060 63.261 63.200 0.001 0.000 0.773 133 S HN 0.131 nan 8.310 nan 0.000 0.504 134 M N 0.822 120.423 119.600 0.001 0.000 2.541 134 M HA 0.314 4.794 4.480 0.000 0.000 0.252 134 M C 1.073 177.375 176.300 0.002 0.000 1.125 134 M CA 0.419 55.719 55.300 0.001 0.000 1.091 134 M CB -0.537 32.063 32.600 0.000 0.000 1.420 134 M HN 0.285 nan 8.290 nan 0.000 0.486 135 G N 1.766 110.568 108.800 0.003 0.000 2.342 135 G HA2 -0.018 3.942 3.960 0.000 0.000 0.267 135 G HA3 -0.018 3.942 3.960 0.000 0.000 0.267 135 G C -0.117 174.786 174.900 0.005 0.000 0.922 135 G CA 0.316 45.418 45.100 0.004 0.000 1.342 135 G HN 0.691 nan 8.290 nan 0.000 0.430 136 V N -1.562 118.355 119.914 0.006 0.000 3.105 136 V HA 0.981 5.101 4.120 0.000 0.000 0.311 136 V C 0.304 176.404 176.094 0.011 0.000 1.282 136 V CA -0.481 61.824 62.300 0.008 0.000 1.065 136 V CB 1.797 33.626 31.823 0.009 0.000 1.136 136 V HN 0.665 nan 8.190 nan 0.000 0.469 137 T N 0.659 115.222 114.554 0.015 0.000 2.771 137 T HA 0.486 4.836 4.350 0.000 0.000 0.281 137 T C 1.141 175.859 174.700 0.031 0.000 0.982 137 T CA -0.044 62.067 62.100 0.019 0.000 0.978 137 T CB 1.388 70.265 68.868 0.016 0.000 0.930 137 T HN 0.711 nan 8.240 nan 0.000 0.447 138 V N 1.950 121.884 119.914 0.033 0.000 2.223 138 V HA -0.224 3.896 4.120 0.000 0.000 0.253 138 V C 1.283 177.424 176.094 0.079 0.000 1.061 138 V CA 2.192 64.520 62.300 0.047 0.000 1.035 138 V CB -0.989 30.860 31.823 0.043 0.000 0.653 138 V HN 1.146 nan 8.190 nan 0.000 0.454 139 E N -0.149 120.104 120.200 0.088 0.000 2.414 139 E HA -0.067 4.283 4.350 0.000 0.000 0.173 139 E C 0.309 177.072 176.600 0.271 0.000 1.551 139 E CA 1.369 57.853 56.400 0.140 0.000 0.661 139 E CB -1.264 28.510 29.700 0.124 0.000 1.108 139 E HN 0.996 nan 8.360 nan 0.000 0.365 140 G N 0.711 109.653 108.800 0.236 0.000 3.532 140 G HA2 0.257 4.217 3.960 0.000 0.000 0.196 140 G HA3 0.257 4.217 3.960 0.000 0.000 0.196 140 G C 0.955 175.920 174.900 0.108 0.000 2.074 140 G CA 0.529 45.772 45.100 0.239 0.000 1.323 140 G HN 1.743 nan 8.290 nan 0.000 0.439 141 G N 1.674 110.511 108.800 0.061 0.000 2.675 141 G HA2 0.204 4.164 3.960 0.000 0.000 0.196 141 G HA3 0.204 4.164 3.960 0.000 0.000 0.196 141 G C -1.151 173.754 174.900 0.009 0.000 0.679 141 G CA 0.286 45.405 45.100 0.031 0.000 0.886 141 G HN 1.079 nan 8.290 nan 0.000 0.320 142 P HA -0.177 nan 4.420 nan 0.000 0.039 142 P C 0.681 177.967 177.300 -0.024 0.000 0.533 142 P CA 0.946 64.031 63.100 -0.026 0.000 1.039 142 P CB -0.210 31.479 31.700 -0.019 0.000 1.802 143 N N 0.000 118.680 118.700 -0.033 0.000 1.763 143 N HA 0.000 4.740 4.740 0.000 0.000 0.220 143 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 143 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 143 N HN 0.000 nan 8.380 nan 0.000 0.667