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 2vho_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.578 176.600 -0.036 0.000 0.988 3 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 3 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 4 I N -2.316 118.233 120.570 -0.035 0.000 4.236 4 I HA 0.498 4.669 4.170 0.001 0.000 0.242 4 I C 0.111 176.202 176.117 -0.044 0.000 0.967 4 I CA -0.649 60.622 61.300 -0.049 0.000 1.546 4 I CB 0.577 38.554 38.000 -0.038 0.000 1.156 4 I HN 0.438 nan 8.210 nan 0.000 0.379 5 R N -0.157 120.323 120.500 -0.033 0.000 2.359 5 R HA 0.108 4.449 4.340 0.001 0.000 0.242 5 R C -0.823 175.493 176.300 0.027 0.000 0.809 5 R CA 0.948 57.044 56.100 -0.007 0.000 1.067 5 R CB -0.030 30.259 30.300 -0.018 0.000 1.693 5 R HN 0.986 nan 8.270 nan 0.000 0.451 6 T N 0.507 115.075 114.554 0.024 0.000 1.396 6 T HA -0.213 4.137 4.350 0.001 0.000 0.668 6 T C -0.023 174.724 174.700 0.078 0.000 0.967 6 T CA 0.464 62.593 62.100 0.047 0.000 3.555 6 T CB -0.664 68.223 68.868 0.031 0.000 1.989 6 T HN 0.006 nan 8.240 nan 0.000 0.356 7 L N 3.819 125.115 121.223 0.121 0.000 2.307 7 L HA 0.424 4.765 4.340 0.001 0.000 0.284 7 L C 0.802 177.732 176.870 0.099 0.000 1.023 7 L CA -0.303 54.618 54.840 0.136 0.000 0.810 7 L CB 1.710 43.906 42.059 0.228 0.000 1.231 7 L HN 0.951 nan 8.230 nan 0.000 0.423 8 Q N 2.560 122.403 119.800 0.072 0.000 2.333 8 Q HA 0.739 5.080 4.340 0.001 0.000 0.265 8 Q C -0.370 175.655 176.000 0.042 0.000 0.989 8 Q CA -0.723 55.112 55.803 0.053 0.000 0.842 8 Q CB 2.436 31.199 28.738 0.043 0.000 1.262 8 Q HN 0.699 nan 8.270 nan 0.000 0.451 9 G N 1.556 110.374 108.800 0.030 0.000 2.947 9 G HA2 0.604 4.565 3.960 0.001 0.000 0.293 9 G HA3 0.604 4.565 3.960 0.001 0.000 0.293 9 G C -1.639 173.263 174.900 0.004 0.000 1.243 9 G CA -0.943 44.164 45.100 0.012 0.000 0.802 9 G HN 0.600 nan 8.290 nan 0.000 0.560 10 R N -1.207 119.286 120.500 -0.011 0.000 2.854 10 R HA 0.644 4.985 4.340 0.001 0.000 0.271 10 R C -1.231 175.054 176.300 -0.026 0.000 0.996 10 R CA -0.494 55.598 56.100 -0.013 0.000 0.961 10 R CB 1.924 32.218 30.300 -0.011 0.000 1.182 10 R HN 0.345 nan 8.270 nan 0.000 0.479 11 V N 4.611 124.513 119.914 -0.021 0.000 2.322 11 V HA 0.109 4.229 4.120 0.001 0.000 0.258 11 V C 0.918 176.995 176.094 -0.029 0.000 1.074 11 V CA -0.141 62.143 62.300 -0.026 0.000 0.909 11 V CB 0.898 32.712 31.823 -0.016 0.000 1.090 11 V HN 0.741 nan 8.190 nan 0.000 0.486 12 V N 3.918 123.806 119.914 -0.043 0.000 3.306 12 V HA 0.202 4.323 4.120 0.001 0.000 0.264 12 V C 0.824 176.899 176.094 -0.032 0.000 1.149 12 V CA 1.458 63.734 62.300 -0.040 0.000 1.143 12 V CB 0.637 32.428 31.823 -0.054 0.000 0.767 12 V HN 0.779 nan 8.190 nan 0.000 0.476 13 S N -0.592 115.090 115.700 -0.031 0.000 2.570 13 S HA 0.321 4.792 4.470 0.001 0.000 0.286 13 S C -1.199 173.395 174.600 -0.010 0.000 1.143 13 S CA -0.388 57.802 58.200 -0.017 0.000 0.921 13 S CB 1.562 64.755 63.200 -0.011 0.000 1.108 13 S HN 0.445 nan 8.310 nan 0.000 0.456 14 D N 2.552 122.949 120.400 -0.006 0.000 2.957 14 D HA 0.407 5.048 4.640 0.001 0.000 0.352 14 D C 0.378 176.677 176.300 -0.001 0.000 1.352 14 D CA -0.147 53.850 54.000 -0.005 0.000 0.831 14 D CB 0.435 41.230 40.800 -0.008 0.000 1.147 14 D HN 0.310 nan 8.370 nan 0.000 0.467 15 K N -0.566 119.837 120.400 0.005 0.000 2.373 15 K HA 0.397 4.718 4.320 0.001 0.000 0.200 15 K C 0.123 176.729 176.600 0.010 0.000 1.054 15 K CA 0.267 56.558 56.287 0.006 0.000 1.065 15 K CB 0.411 32.916 32.500 0.008 0.000 0.886 15 K HN 0.212 nan 8.250 nan 0.000 0.546 16 M N 1.385 120.993 119.600 0.014 0.000 2.180 16 M HA 0.189 4.670 4.480 0.001 0.000 0.350 16 M C -0.555 175.750 176.300 0.008 0.000 1.125 16 M CA -0.494 54.816 55.300 0.016 0.000 1.031 16 M CB 1.633 34.252 32.600 0.031 0.000 1.623 16 M HN -0.032 nan 8.290 nan 0.000 0.451 17 E N 4.369 124.573 120.200 0.006 0.000 2.757 17 E HA -0.118 4.233 4.350 0.001 0.000 0.238 17 E C -0.232 176.366 176.600 -0.003 0.000 1.057 17 E CA 0.830 57.231 56.400 0.001 0.000 0.952 17 E CB 0.018 29.722 29.700 0.006 0.000 0.934 17 E HN 0.609 nan 8.360 nan 0.000 0.518 18 K N 1.291 121.674 120.400 -0.027 0.000 3.500 18 K HA -0.157 4.163 4.320 0.001 0.000 0.313 18 K C -0.840 175.713 176.600 -0.078 0.000 1.338 18 K CA 0.903 57.145 56.287 -0.074 0.000 0.963 18 K CB -1.395 31.077 32.500 -0.047 0.000 1.267 18 K HN 0.366 nan 8.250 nan 0.000 0.448 19 S N 0.276 115.965 115.700 -0.019 0.000 2.532 19 S HA 0.660 5.131 4.470 0.001 0.000 0.299 19 S C -0.571 174.044 174.600 0.024 0.000 1.105 19 S CA -0.812 57.400 58.200 0.020 0.000 1.018 19 S CB 1.497 64.730 63.200 0.055 0.000 1.021 19 S HN 0.190 nan 8.310 nan 0.000 0.483 20 I N 2.201 122.790 120.570 0.032 0.000 2.740 20 I HA 0.535 4.706 4.170 0.001 0.000 0.303 20 I C -0.459 175.667 176.117 0.015 0.000 1.044 20 I CA -0.762 60.547 61.300 0.015 0.000 1.064 20 I CB 1.838 39.837 38.000 -0.002 0.000 1.249 20 I HN 0.300 nan 8.210 nan 0.000 0.433 21 V N 4.766 124.663 119.914 -0.028 0.000 2.547 21 V HA 0.675 4.796 4.120 0.001 0.000 0.299 21 V C -0.587 175.444 176.094 -0.104 0.000 1.040 21 V CA -0.710 61.520 62.300 -0.116 0.000 0.913 21 V CB 1.933 33.663 31.823 -0.155 0.000 0.992 21 V HN 0.432 nan 8.190 nan 0.000 0.449 22 V N 3.060 122.887 119.914 -0.145 0.000 2.567 22 V HA 0.746 4.867 4.120 0.001 0.000 0.298 22 V C 0.031 176.042 176.094 -0.138 0.000 1.047 22 V CA -0.562 61.675 62.300 -0.105 0.000 0.880 22 V CB 1.647 33.433 31.823 -0.063 0.000 1.009 22 V HN 1.017 nan 8.190 nan 0.000 0.429 23 A N 5.453 128.211 122.820 -0.103 0.000 2.312 23 A HA 0.965 5.286 4.320 0.001 0.000 0.326 23 A C -0.952 176.595 177.584 -0.061 0.000 1.172 23 A CA -0.402 51.575 52.037 -0.099 0.000 0.821 23 A CB 0.851 19.801 19.000 -0.083 0.000 1.166 23 A HN 0.686 nan 8.150 nan 0.000 0.493 24 I N 1.458 121.994 120.570 -0.057 0.000 2.509 24 I HA 0.257 4.428 4.170 0.001 0.000 0.293 24 I C 0.414 176.535 176.117 0.007 0.000 1.020 24 I CA -0.293 60.998 61.300 -0.017 0.000 1.088 24 I CB 2.116 40.109 38.000 -0.011 0.000 1.267 24 I HN 0.861 nan 8.210 nan 0.000 0.430 25 E N 5.869 126.091 120.200 0.037 0.000 2.409 25 E HA 0.468 4.819 4.350 0.001 0.000 0.257 25 E C -0.286 176.378 176.600 0.108 0.000 1.150 25 E CA -0.796 55.643 56.400 0.066 0.000 0.942 25 E CB 1.249 31.003 29.700 0.091 0.000 0.979 25 E HN 0.491 nan 8.360 nan 0.000 0.447 26 R N 1.664 122.249 120.500 0.142 0.000 2.792 26 R HA 0.157 4.497 4.340 0.001 0.000 0.285 26 R C -1.567 174.882 176.300 0.249 0.000 1.207 26 R CA -0.500 55.717 56.100 0.195 0.000 1.091 26 R CB 0.563 30.926 30.300 0.105 0.000 1.263 26 R HN 0.419 nan 8.270 nan 0.000 0.403 27 F N 2.338 122.344 119.950 0.093 0.000 2.545 27 F HA 0.286 4.814 4.527 0.001 0.000 0.348 27 F C 0.612 176.458 175.800 0.077 0.000 1.163 27 F CA 0.135 58.228 58.000 0.156 0.000 1.331 27 F CB 1.210 40.384 39.000 0.290 0.000 1.138 27 F HN 0.149 nan 8.300 nan 0.000 0.602 28 V N 3.979 123.997 119.914 0.172 0.000 2.614 28 V HA 0.256 4.377 4.120 0.001 0.000 0.281 28 V C -0.633 175.329 176.094 -0.220 0.000 1.031 28 V CA -1.168 61.123 62.300 -0.016 0.000 0.899 28 V CB 1.032 32.849 31.823 -0.010 0.000 1.037 28 V HN 0.728 nan 8.190 nan 0.000 0.456 29 K N 5.710 125.836 120.400 -0.458 0.000 2.511 29 K HA -0.069 4.251 4.320 0.001 0.000 0.277 29 K C 0.083 176.542 176.600 -0.235 0.000 1.025 29 K CA 0.619 56.562 56.287 -0.573 0.000 1.112 29 K CB 0.055 32.307 32.500 -0.413 0.000 0.859 29 K HN 0.857 nan 8.250 nan 0.000 0.485 30 H N 6.313 125.248 119.070 -0.225 0.000 2.582 30 H HA 0.124 4.681 4.556 0.001 0.000 0.345 30 H C -1.604 173.657 175.328 -0.111 0.000 1.104 30 H CA -1.972 54.008 56.048 -0.114 0.000 1.390 30 H CB 1.370 31.111 29.762 -0.035 0.000 1.461 30 H HN 0.607 nan 8.280 nan 0.000 0.551 31 P HA -0.159 nan 4.420 nan 0.000 0.218 31 P C 1.215 178.461 177.300 -0.090 0.000 1.146 31 P CA 1.330 64.225 63.100 -0.343 0.000 0.820 31 P CB 0.964 32.349 31.700 -0.525 0.000 0.778 32 I N -4.801 115.894 120.570 0.210 0.000 4.578 32 I HA 0.001 4.172 4.170 0.001 0.000 0.296 32 I C 1.733 177.870 176.117 0.032 0.000 1.136 32 I CA -0.038 61.276 61.300 0.024 0.000 1.344 32 I CB -0.366 37.521 38.000 -0.189 0.000 1.712 32 I HN -0.282 nan 8.210 nan 0.000 0.460 33 Y N 1.854 122.160 120.300 0.011 0.000 2.263 33 Y HA 0.148 4.698 4.550 0.001 0.000 0.292 33 Y C 2.078 177.931 175.900 -0.079 0.000 1.130 33 Y CA 1.129 59.135 58.100 -0.156 0.000 1.179 33 Y CB 0.143 38.373 38.460 -0.383 0.000 0.998 33 Y HN 0.522 nan 8.280 nan 0.000 0.532 34 G N -0.244 108.620 108.800 0.106 0.000 3.151 34 G HA2 -0.240 3.721 3.960 0.001 0.000 0.197 34 G HA3 -0.240 3.721 3.960 0.001 0.000 0.197 34 G C 0.099 175.090 174.900 0.153 0.000 1.682 34 G CA -0.252 44.927 45.100 0.133 0.000 1.205 34 G HN 0.121 nan 8.290 nan 0.000 0.510 35 K N 0.723 121.209 120.400 0.144 0.000 2.616 35 K HA 0.068 4.388 4.320 0.001 0.000 0.276 35 K C -0.356 176.409 176.600 0.275 0.000 0.979 35 K CA 0.411 56.831 56.287 0.222 0.000 1.055 35 K CB -0.103 32.464 32.500 0.111 0.000 0.826 35 K HN 0.205 nan 8.250 nan 0.000 0.490 36 F N 3.848 123.848 119.950 0.083 0.000 2.389 36 F HA 0.346 4.873 4.527 0.001 0.000 0.337 36 F C 0.691 176.489 175.800 -0.004 0.000 1.112 36 F CA -0.762 57.286 58.000 0.081 0.000 1.192 36 F CB 0.752 39.830 39.000 0.129 0.000 1.185 36 F HN 0.225 nan 8.300 nan 0.000 0.552 37 I N 1.835 122.473 120.570 0.113 0.000 2.785 37 I HA 0.320 4.491 4.170 0.001 0.000 0.302 37 I C -0.528 175.549 176.117 -0.066 0.000 1.069 37 I CA -1.202 60.108 61.300 0.017 0.000 1.045 37 I CB 2.235 40.265 38.000 0.050 0.000 1.236 37 I HN 0.460 nan 8.210 nan 0.000 0.429 38 K N 4.721 125.050 120.400 -0.117 0.000 2.234 38 K HA 0.470 4.791 4.320 0.001 0.000 0.282 38 K C -0.875 175.702 176.600 -0.039 0.000 1.039 38 K CA -0.488 55.728 56.287 -0.119 0.000 0.928 38 K CB 0.770 33.184 32.500 -0.144 0.000 1.039 38 K HN 0.532 nan 8.250 nan 0.000 0.470 39 R N 1.663 122.157 120.500 -0.009 0.000 2.740 39 R HA 0.369 4.710 4.340 0.001 0.000 0.273 39 R C -0.811 175.490 176.300 0.002 0.000 0.998 39 R CA -0.733 55.366 56.100 -0.003 0.000 0.900 39 R CB 2.088 32.390 30.300 0.003 0.000 1.223 39 R HN 0.831 nan 8.270 nan 0.000 0.466 40 T N -1.656 112.891 114.554 -0.012 0.000 2.888 40 T HA 0.715 5.065 4.350 0.001 0.000 0.288 40 T C -0.457 174.219 174.700 -0.039 0.000 1.063 40 T CA -0.766 61.321 62.100 -0.021 0.000 1.010 40 T CB 2.153 71.004 68.868 -0.028 0.000 1.214 40 T HN 0.431 nan 8.240 nan 0.000 0.533 41 T N 1.257 115.772 114.554 -0.064 0.000 3.548 41 T HA 0.369 4.720 4.350 0.001 0.000 0.329 41 T C -1.010 173.600 174.700 -0.149 0.000 0.960 41 T CA -0.930 61.111 62.100 -0.099 0.000 1.041 41 T CB 0.920 69.726 68.868 -0.103 0.000 1.065 41 T HN 0.577 nan 8.240 nan 0.000 0.459 42 K N 2.622 122.922 120.400 -0.166 0.000 2.316 42 K HA 0.552 4.872 4.320 0.001 0.000 0.289 42 K C -0.822 175.568 176.600 -0.350 0.000 1.070 42 K CA -0.604 55.541 56.287 -0.238 0.000 0.928 42 K CB 0.528 32.893 32.500 -0.224 0.000 1.039 42 K HN 0.252 nan 8.250 nan 0.000 0.480 43 L N 3.781 124.766 121.223 -0.397 0.000 2.356 43 L HA 0.284 4.625 4.340 0.001 0.000 0.277 43 L C -0.471 176.167 176.870 -0.387 0.000 0.996 43 L CA -0.601 53.964 54.840 -0.459 0.000 0.822 43 L CB 1.144 42.803 42.059 -0.667 0.000 1.256 43 L HN 0.582 nan 8.230 nan 0.000 0.413 44 H N 1.745 120.729 119.070 -0.145 0.000 2.707 44 H HA 0.626 5.183 4.556 0.001 0.000 0.359 44 H C -0.539 174.785 175.328 -0.006 0.000 1.113 44 H CA -0.293 55.722 56.048 -0.056 0.000 1.422 44 H CB 0.835 30.582 29.762 -0.025 0.000 1.443 44 H HN 0.277 nan 8.280 nan 0.000 0.591 45 V N 1.362 121.365 119.914 0.148 0.000 2.891 45 V HA 0.096 4.217 4.120 0.001 0.000 0.304 45 V C -0.369 175.820 176.094 0.158 0.000 1.171 45 V CA -0.985 61.414 62.300 0.165 0.000 0.943 45 V CB 1.829 33.727 31.823 0.124 0.000 1.037 45 V HN 0.962 nan 8.190 nan 0.000 0.427 46 H N 3.303 122.434 119.070 0.102 0.000 2.730 46 H HA 0.534 5.091 4.556 0.001 0.000 0.376 46 H C -0.530 174.833 175.328 0.058 0.000 1.299 46 H CA 1.023 57.115 56.048 0.073 0.000 1.447 46 H CB 1.016 30.819 29.762 0.068 0.000 1.493 46 H HN 0.712 nan 8.280 nan 0.000 0.619 47 D N 1.658 121.357 120.400 -1.167 0.000 2.540 47 D HA -0.045 4.595 4.640 0.001 0.000 0.194 47 D C -0.537 175.356 176.300 -0.679 0.000 1.291 47 D CA -0.353 53.191 54.000 -0.760 0.000 1.158 47 D CB -0.350 40.300 40.800 -0.249 0.000 1.474 47 D HN 0.761 nan 8.370 nan 0.000 0.578 48 E N 1.593 121.405 120.200 -0.646 0.000 2.438 48 E HA 0.018 4.369 4.350 0.001 0.000 0.192 48 E C 0.039 176.618 176.600 -0.035 0.000 1.110 48 E CA 0.290 56.631 56.400 -0.098 0.000 0.893 48 E CB 0.244 30.090 29.700 0.244 0.000 0.990 48 E HN 0.249 nan 8.360 nan 0.000 0.490 49 N N 0.248 118.904 118.700 -0.074 0.000 2.129 49 N HA 0.019 4.760 4.740 0.001 0.000 0.222 49 N C -0.260 175.226 175.510 -0.039 0.000 1.303 49 N CA -0.029 53.002 53.050 -0.031 0.000 0.897 49 N CB 0.561 39.044 38.487 -0.006 0.000 1.093 49 N HN 0.098 nan 8.380 nan 0.000 0.501 50 N N 1.103 119.763 118.700 -0.067 0.000 2.857 50 N HA -0.227 4.514 4.740 0.001 0.000 0.242 50 N C 0.171 175.663 175.510 -0.031 0.000 0.983 50 N CA 1.277 54.297 53.050 -0.050 0.000 0.934 50 N CB -1.287 37.179 38.487 -0.034 0.000 1.115 50 N HN 0.698 nan 8.380 nan 0.000 0.593 51 E N -0.113 120.072 120.200 -0.025 0.000 2.382 51 E HA 0.137 4.487 4.350 0.001 0.000 0.190 51 E C 0.428 177.022 176.600 -0.009 0.000 1.125 51 E CA 0.004 56.396 56.400 -0.012 0.000 0.929 51 E CB -0.497 29.200 29.700 -0.006 0.000 1.053 51 E HN 0.527 nan 8.360 nan 0.000 0.475 52 C N 0.091 119.383 119.300 -0.014 0.000 2.264 52 C HA 0.800 5.261 4.460 0.001 0.000 0.324 52 C C 0.984 175.969 174.990 -0.008 0.000 1.267 52 C CA -0.685 58.328 59.018 -0.008 0.000 1.618 52 C CB 0.199 27.935 27.740 -0.007 0.000 2.278 52 C HN 0.320 nan 8.230 nan 0.000 0.499 53 G N 2.340 111.137 108.800 -0.004 0.000 2.569 53 G HA2 0.437 4.398 3.960 0.001 0.000 0.249 53 G HA3 0.437 4.398 3.960 0.001 0.000 0.249 53 G C -0.317 174.580 174.900 -0.005 0.000 1.216 53 G CA -0.727 44.370 45.100 -0.005 0.000 0.845 53 G HN 1.152 nan 8.290 nan 0.000 0.568 54 I N 1.208 121.774 120.570 -0.006 0.000 2.224 54 I HA 0.526 4.697 4.170 0.001 0.000 0.293 54 I C 1.032 177.145 176.117 -0.006 0.000 1.155 54 I CA 0.669 61.965 61.300 -0.007 0.000 1.297 54 I CB -0.113 37.882 38.000 -0.008 0.000 1.487 54 I HN 0.664 nan 8.210 nan 0.000 0.564 55 G N 3.606 112.403 108.800 -0.005 0.000 4.080 55 G HA2 -0.136 3.825 3.960 0.001 0.000 0.219 55 G HA3 -0.136 3.825 3.960 0.001 0.000 0.219 55 G C 0.139 175.039 174.900 -0.001 0.000 0.843 55 G CA -0.215 44.883 45.100 -0.003 0.000 0.856 55 G HN 0.491 nan 8.290 nan 0.000 0.616 56 D N -0.026 120.374 120.400 0.000 0.000 1.976 56 D HA 0.565 5.206 4.640 0.001 0.000 0.285 56 D C 0.427 176.730 176.300 0.005 0.000 1.092 56 D CA 0.408 54.410 54.000 0.003 0.000 0.993 56 D CB 0.259 41.061 40.800 0.004 0.000 1.167 56 D HN 0.343 nan 8.370 nan 0.000 0.454 57 V N -0.624 119.295 119.914 0.008 0.000 2.872 57 V HA 0.317 4.438 4.120 0.001 0.000 0.257 57 V C -1.131 174.973 176.094 0.017 0.000 1.698 57 V CA -0.753 61.554 62.300 0.012 0.000 0.913 57 V CB 1.643 33.474 31.823 0.014 0.000 1.269 57 V HN 0.390 nan 8.190 nan 0.000 0.463 58 V N 1.645 121.572 119.914 0.022 0.000 3.126 58 V HA 0.873 4.993 4.120 0.001 0.000 0.314 58 V C -0.655 175.465 176.094 0.043 0.000 1.138 58 V CA -0.694 61.624 62.300 0.031 0.000 1.034 58 V CB 2.233 34.075 31.823 0.032 0.000 1.075 58 V HN 0.967 nan 8.190 nan 0.000 0.442 59 E N 1.900 122.130 120.200 0.051 0.000 2.216 59 E HA 0.586 4.937 4.350 0.001 0.000 0.260 59 E C -0.996 175.651 176.600 0.079 0.000 0.880 59 E CA -0.730 55.706 56.400 0.061 0.000 0.765 59 E CB 1.758 31.485 29.700 0.045 0.000 1.174 59 E HN 0.878 nan 8.360 nan 0.000 0.417 60 I N 1.169 121.807 120.570 0.113 0.000 3.690 60 I HA 0.661 4.831 4.170 0.001 0.000 0.280 60 I C -0.492 175.702 176.117 0.128 0.000 1.145 60 I CA -0.906 60.483 61.300 0.147 0.000 1.144 60 I CB 1.251 39.389 38.000 0.230 0.000 1.378 60 I HN 0.765 nan 8.210 nan 0.000 0.478 61 R N 0.067 120.638 120.500 0.118 0.000 3.142 61 R HA 0.576 4.916 4.340 0.001 0.000 0.260 61 R C -1.061 174.994 176.300 -0.408 0.000 1.129 61 R CA -0.859 55.195 56.100 -0.075 0.000 0.976 61 R CB 1.257 31.505 30.300 -0.087 0.000 1.396 61 R HN 0.676 nan 8.270 nan 0.000 0.434 62 E N -0.404 119.408 120.200 -0.647 0.000 2.232 62 E HA 0.573 4.923 4.350 0.001 0.000 0.265 62 E C -1.299 175.019 176.600 -0.471 0.000 1.001 62 E CA -0.712 55.089 56.400 -0.998 0.000 0.870 62 E CB 2.083 31.237 29.700 -0.911 0.000 1.175 62 E HN 0.531 nan 8.360 nan 0.000 0.407 63 C N 1.054 120.129 119.300 -0.376 0.000 3.197 63 C HA 0.211 4.672 4.460 0.001 0.000 0.343 63 C C -1.091 173.855 174.990 -0.073 0.000 1.291 63 C CA -0.667 58.255 59.018 -0.160 0.000 1.191 63 C CB 1.224 28.908 27.740 -0.095 0.000 1.444 63 C HN 0.969 nan 8.230 nan 0.000 0.468 64 R N 2.805 123.275 120.500 -0.050 0.000 2.481 64 R HA 0.103 4.444 4.340 0.001 0.000 0.291 64 R C -1.788 174.519 176.300 0.012 0.000 0.934 64 R CA -0.003 56.085 56.100 -0.019 0.000 1.116 64 R CB 0.461 30.745 30.300 -0.027 0.000 0.895 64 R HN 0.585 nan 8.270 nan 0.000 0.410 65 P HA -0.117 nan 4.420 nan 0.000 0.266 65 P C 0.008 177.331 177.300 0.039 0.000 1.193 65 P CA 0.427 63.563 63.100 0.060 0.000 0.770 65 P CB 0.624 32.356 31.700 0.052 0.000 0.836 66 L N 0.093 121.347 121.223 0.051 0.000 2.588 66 L HA 0.145 4.486 4.340 0.001 0.000 0.194 66 L C 1.293 178.181 176.870 0.029 0.000 1.070 66 L CA 0.618 55.480 54.840 0.037 0.000 0.852 66 L CB -0.159 41.934 42.059 0.058 0.000 1.199 66 L HN 0.325 nan 8.230 nan 0.000 0.486 67 S N -1.222 114.494 115.700 0.027 0.000 2.810 67 S HA 0.340 4.811 4.470 0.001 0.000 0.315 67 S C -0.640 173.948 174.600 -0.019 0.000 1.138 67 S CA -0.675 57.525 58.200 -0.001 0.000 0.889 67 S CB 2.088 65.280 63.200 -0.013 0.000 1.236 67 S HN -0.009 nan 8.310 nan 0.000 0.548 68 K N 1.777 122.152 120.400 -0.042 0.000 2.472 68 K HA 0.107 4.428 4.320 0.001 0.000 0.280 68 K C -0.588 175.945 176.600 -0.112 0.000 1.028 68 K CA 0.672 56.925 56.287 -0.056 0.000 1.045 68 K CB -0.083 32.382 32.500 -0.059 0.000 0.902 68 K HN 0.666 nan 8.250 nan 0.000 0.478 69 T N 3.577 118.088 114.554 -0.071 0.000 2.648 69 T HA -0.206 4.145 4.350 0.001 0.000 0.488 69 T C -0.556 174.075 174.700 -0.114 0.000 0.793 69 T CA 1.154 63.206 62.100 -0.080 0.000 2.554 69 T CB -0.890 67.904 68.868 -0.124 0.000 1.654 69 T HN 0.739 nan 8.240 nan 0.000 0.499 70 K N 1.104 121.534 120.400 0.050 0.000 2.335 70 K HA 0.288 4.609 4.320 0.001 0.000 0.365 70 K C -0.566 176.157 176.600 0.205 0.000 1.490 70 K CA -0.440 55.926 56.287 0.132 0.000 1.129 70 K CB 0.380 32.925 32.500 0.075 0.000 1.406 70 K HN 0.217 nan 8.250 nan 0.000 0.487 71 S N 2.616 118.540 115.700 0.374 0.000 2.952 71 S HA 0.260 4.730 4.470 0.001 0.000 0.251 71 S C -1.343 173.617 174.600 0.598 0.000 1.021 71 S CA -0.472 58.007 58.200 0.465 0.000 1.067 71 S CB 0.124 63.577 63.200 0.423 0.000 1.002 71 S HN 0.475 nan 8.310 nan 0.000 0.574 72 W N 1.833 123.169 121.300 0.060 0.000 2.957 72 W HA 0.529 5.190 4.660 0.001 0.000 0.336 72 W C -0.138 176.425 176.519 0.073 0.000 1.087 72 W CA -1.162 56.215 57.345 0.054 0.000 1.235 72 W CB 0.532 30.021 29.460 0.048 0.000 1.399 72 W HN -0.006 nan 8.180 nan 0.000 0.480 73 T N 1.387 116.074 114.554 0.222 0.000 2.823 73 T HA 0.617 4.968 4.350 0.001 0.000 0.279 73 T C -0.748 174.050 174.700 0.163 0.000 0.998 73 T CA -0.813 61.403 62.100 0.193 0.000 0.994 73 T CB 1.338 70.281 68.868 0.125 0.000 0.960 73 T HN 0.533 nan 8.240 nan 0.000 0.448 74 L N 5.618 126.935 121.223 0.157 0.000 2.331 74 L HA 0.375 4.716 4.340 0.001 0.000 0.278 74 L C 1.059 177.982 176.870 0.089 0.000 1.106 74 L CA -0.239 54.668 54.840 0.111 0.000 0.824 74 L CB 1.279 43.389 42.059 0.084 0.000 1.142 74 L HN 0.861 nan 8.230 nan 0.000 0.443 75 V N 2.603 122.557 119.914 0.068 0.000 2.795 75 V HA 0.273 4.394 4.120 0.001 0.000 0.243 75 V C 0.424 176.542 176.094 0.040 0.000 1.069 75 V CA 0.467 62.797 62.300 0.051 0.000 1.089 75 V CB -0.332 31.514 31.823 0.038 0.000 0.756 75 V HN 0.967 nan 8.190 nan 0.000 0.471 76 R N -0.520 120.003 120.500 0.038 0.000 2.579 76 R HA 0.605 4.946 4.340 0.001 0.000 0.260 76 R C -1.225 175.091 176.300 0.027 0.000 1.103 76 R CA -0.458 55.659 56.100 0.029 0.000 0.942 76 R CB 0.961 31.275 30.300 0.024 0.000 1.251 76 R HN -0.048 nan 8.270 nan 0.000 0.450 77 V N 2.577 122.503 119.914 0.021 0.000 3.367 77 V HA -0.005 4.116 4.120 0.001 0.000 0.304 77 V C 0.862 176.967 176.094 0.018 0.000 1.131 77 V CA 0.468 62.779 62.300 0.018 0.000 1.233 77 V CB 0.914 32.745 31.823 0.013 0.000 1.021 77 V HN 0.739 nan 8.190 nan 0.000 0.497 78 V N -0.567 119.358 119.914 0.017 0.000 3.368 78 V HA 0.320 4.440 4.120 0.001 0.000 0.255 78 V C 0.198 176.300 176.094 0.013 0.000 1.466 78 V CA 0.223 62.533 62.300 0.016 0.000 1.095 78 V CB 0.666 32.501 31.823 0.020 0.000 0.899 78 V HN 0.830 nan 8.190 nan 0.000 0.440 79 E N 1.285 121.492 120.200 0.012 0.000 2.378 79 E HA 0.690 5.041 4.350 0.001 0.000 0.265 79 E C -1.026 175.578 176.600 0.007 0.000 0.932 79 E CA -0.726 55.680 56.400 0.009 0.000 0.795 79 E CB 2.088 31.794 29.700 0.010 0.000 1.296 79 E HN 0.483 nan 8.360 nan 0.000 0.438 80 K N 0.933 121.336 120.400 0.006 0.000 2.443 80 K HA 0.918 5.239 4.320 0.001 0.000 0.251 80 K C -0.821 175.781 176.600 0.003 0.000 0.972 80 K CA -0.791 55.499 56.287 0.004 0.000 0.833 80 K CB 1.667 34.169 32.500 0.004 0.000 1.317 80 K HN 0.726 nan 8.250 nan 0.000 0.441 81 A N -0.176 122.646 122.820 0.002 0.000 5.197 81 A HA -0.103 4.217 4.320 0.001 0.000 0.455 81 A C -0.325 177.259 177.584 0.001 0.000 1.860 81 A CA 0.167 52.205 52.037 0.002 0.000 1.705 81 A CB -1.009 17.992 19.000 0.002 0.000 1.857 81 A HN 0.959 nan 8.150 nan 0.000 0.554 82 V N 1.078 120.993 119.914 0.001 0.000 2.483 82 V HA 0.953 5.074 4.120 0.001 0.000 0.295 82 V C 0.560 176.654 176.094 0.001 0.000 1.035 82 V CA 1.034 63.334 62.300 0.000 0.000 0.896 82 V CB 0.551 32.374 31.823 -0.001 0.000 0.986 82 V HN 2.653 nan 8.190 nan 0.000 0.447 83 L N 0.000 121.224 121.223 0.001 0.000 0.000 83 L HA 0.000 4.341 4.340 0.001 0.000 0.000 83 L CA 0.000 nan 54.840 nan 0.000 0.000 83 L CB 0.000 nan 42.059 nan 0.000 0.000 83 L HN 0.000 nan 8.230 nan 0.000 0.000