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 2vhp_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 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.003 0.000 0.838 3 K CB 0.000 32.504 32.500 0.007 0.000 1.064 4 I N -2.347 118.231 120.570 0.013 0.000 4.236 4 I HA 0.500 4.670 4.170 0.000 0.000 0.242 4 I C 0.098 176.235 176.117 0.035 0.000 0.967 4 I CA -0.640 60.673 61.300 0.021 0.000 1.546 4 I CB 0.584 38.604 38.000 0.033 0.000 1.156 4 I HN 0.442 nan 8.210 nan 0.000 0.379 5 R N -0.167 120.369 120.500 0.059 0.000 2.359 5 R HA 0.105 4.445 4.340 0.000 0.000 0.242 5 R C -0.820 175.534 176.300 0.090 0.000 0.809 5 R CA 0.944 57.090 56.100 0.076 0.000 1.067 5 R CB -0.069 30.293 30.300 0.103 0.000 1.693 5 R HN 0.987 nan 8.270 nan 0.000 0.451 6 T N 0.510 115.119 114.554 0.092 0.000 1.396 6 T HA -0.214 4.136 4.350 0.000 0.000 0.668 6 T C -0.003 174.744 174.700 0.078 0.000 0.967 6 T CA 0.467 62.617 62.100 0.083 0.000 3.555 6 T CB -0.670 68.230 68.868 0.053 0.000 1.989 6 T HN 0.010 nan 8.240 nan 0.000 0.356 7 L N 3.786 125.063 121.223 0.091 0.000 2.295 7 L HA 0.423 4.763 4.340 0.000 0.000 0.285 7 L C 0.813 177.692 176.870 0.014 0.000 1.035 7 L CA -0.301 54.565 54.840 0.044 0.000 0.806 7 L CB 1.699 43.767 42.059 0.015 0.000 1.214 7 L HN 0.949 nan 8.230 nan 0.000 0.426 8 Q N 2.548 122.350 119.800 0.003 0.000 2.333 8 Q HA 0.736 5.076 4.340 0.000 0.000 0.265 8 Q C -0.373 175.615 176.000 -0.020 0.000 0.989 8 Q CA -0.724 55.077 55.803 -0.004 0.000 0.842 8 Q CB 2.412 31.153 28.738 0.006 0.000 1.262 8 Q HN 0.701 nan 8.270 nan 0.000 0.451 9 G N 1.559 110.338 108.800 -0.034 0.000 2.947 9 G HA2 0.603 4.563 3.960 0.000 0.000 0.293 9 G HA3 0.603 4.563 3.960 0.000 0.000 0.293 9 G C -1.638 173.238 174.900 -0.040 0.000 1.243 9 G CA -0.944 44.130 45.100 -0.045 0.000 0.802 9 G HN 0.601 nan 8.290 nan 0.000 0.560 10 R N -1.202 119.268 120.500 -0.050 0.000 2.854 10 R HA 0.643 4.983 4.340 0.000 0.000 0.271 10 R C -1.204 175.065 176.300 -0.053 0.000 0.996 10 R CA -0.494 55.581 56.100 -0.041 0.000 0.961 10 R CB 1.908 32.188 30.300 -0.033 0.000 1.182 10 R HN 0.344 nan 8.270 nan 0.000 0.479 11 V N 4.589 124.478 119.914 -0.041 0.000 2.322 11 V HA 0.104 4.224 4.120 0.000 0.000 0.258 11 V C 0.936 177.006 176.094 -0.041 0.000 1.074 11 V CA -0.132 62.142 62.300 -0.043 0.000 0.909 11 V CB 0.870 32.675 31.823 -0.030 0.000 1.090 11 V HN 0.740 nan 8.190 nan 0.000 0.486 12 V N 3.880 123.761 119.914 -0.054 0.000 3.306 12 V HA 0.195 4.315 4.120 0.000 0.000 0.264 12 V C 0.829 176.901 176.094 -0.036 0.000 1.149 12 V CA 1.465 63.737 62.300 -0.047 0.000 1.143 12 V CB 0.630 32.418 31.823 -0.059 0.000 0.767 12 V HN 0.779 nan 8.190 nan 0.000 0.476 13 S N -0.591 115.089 115.700 -0.035 0.000 2.570 13 S HA 0.319 4.789 4.470 0.000 0.000 0.286 13 S C -1.211 173.383 174.600 -0.011 0.000 1.143 13 S CA -0.391 57.798 58.200 -0.018 0.000 0.921 13 S CB 1.552 64.746 63.200 -0.010 0.000 1.108 13 S HN 0.452 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 0.409 5.049 4.640 0.000 0.000 0.352 14 D C 0.365 176.664 176.300 -0.000 0.000 1.352 14 D CA -0.154 53.842 54.000 -0.006 0.000 0.831 14 D CB 0.436 41.230 40.800 -0.011 0.000 1.147 14 D HN 0.304 nan 8.370 nan 0.000 0.467 15 K N -0.540 119.864 120.400 0.008 0.000 2.374 15 K HA 0.399 4.719 4.320 0.000 0.000 0.202 15 K C 0.098 176.706 176.600 0.014 0.000 1.040 15 K CA 0.264 56.556 56.287 0.009 0.000 1.085 15 K CB 0.406 32.913 32.500 0.011 0.000 0.873 15 K HN 0.217 nan 8.250 nan 0.000 0.539 16 M N 1.400 121.011 119.600 0.019 0.000 2.205 16 M HA 0.191 4.671 4.480 0.000 0.000 0.344 16 M C -0.569 175.739 176.300 0.012 0.000 1.085 16 M CA -0.500 54.813 55.300 0.022 0.000 1.001 16 M CB 1.639 34.263 32.600 0.040 0.000 1.626 16 M HN -0.030 nan 8.290 nan 0.000 0.442 17 E N 4.464 124.670 120.200 0.010 0.000 2.734 17 E HA -0.125 4.225 4.350 0.000 0.000 0.235 17 E C -0.229 176.371 176.600 -0.001 0.000 1.107 17 E CA 0.864 57.267 56.400 0.004 0.000 0.951 17 E CB 0.004 29.710 29.700 0.009 0.000 0.955 17 E HN 0.612 nan 8.360 nan 0.000 0.515 18 K N 1.271 121.656 120.400 -0.026 0.000 3.500 18 K HA -0.155 4.165 4.320 0.000 0.000 0.313 18 K C -0.832 175.723 176.600 -0.075 0.000 1.338 18 K CA 0.890 57.133 56.287 -0.074 0.000 0.963 18 K CB -1.405 31.066 32.500 -0.048 0.000 1.267 18 K HN 0.367 nan 8.250 nan 0.000 0.448 19 S N 0.281 115.973 115.700 -0.014 0.000 2.532 19 S HA 0.659 5.129 4.470 0.000 0.000 0.299 19 S C -0.592 174.027 174.600 0.032 0.000 1.105 19 S CA -0.804 57.414 58.200 0.029 0.000 1.018 19 S CB 1.486 64.726 63.200 0.067 0.000 1.021 19 S HN 0.192 nan 8.310 nan 0.000 0.483 20 I N 2.229 122.823 120.570 0.040 0.000 2.740 20 I HA 0.525 4.695 4.170 0.000 0.000 0.303 20 I C -0.457 175.671 176.117 0.018 0.000 1.044 20 I CA -0.762 60.549 61.300 0.018 0.000 1.064 20 I CB 1.839 39.836 38.000 -0.005 0.000 1.249 20 I HN 0.296 nan 8.210 nan 0.000 0.433 21 V N 4.867 124.763 119.914 -0.029 0.000 2.547 21 V HA 0.651 4.771 4.120 0.000 0.000 0.299 21 V C -0.543 175.478 176.094 -0.121 0.000 1.040 21 V CA -0.702 61.526 62.300 -0.120 0.000 0.913 21 V CB 1.870 33.601 31.823 -0.154 0.000 0.992 21 V HN 0.431 nan 8.190 nan 0.000 0.449 22 V N 3.239 123.050 119.914 -0.172 0.000 2.524 22 V HA 0.738 4.858 4.120 0.000 0.000 0.297 22 V C 0.073 176.055 176.094 -0.187 0.000 1.035 22 V CA -0.573 61.636 62.300 -0.151 0.000 0.867 22 V CB 1.631 33.373 31.823 -0.136 0.000 1.004 22 V HN 1.009 nan 8.190 nan 0.000 0.426 23 A N 5.537 128.273 122.820 -0.140 0.000 2.312 23 A HA 0.955 5.275 4.320 0.000 0.000 0.326 23 A C -0.919 176.604 177.584 -0.103 0.000 1.172 23 A CA -0.377 51.582 52.037 -0.130 0.000 0.821 23 A CB 0.781 19.721 19.000 -0.099 0.000 1.166 23 A HN 0.686 nan 8.150 nan 0.000 0.493 24 I N 1.473 121.983 120.570 -0.100 0.000 2.509 24 I HA 0.259 4.429 4.170 0.000 0.000 0.293 24 I C 0.414 176.515 176.117 -0.027 0.000 1.020 24 I CA -0.295 60.965 61.300 -0.066 0.000 1.088 24 I CB 2.122 40.070 38.000 -0.087 0.000 1.267 24 I HN 0.858 nan 8.210 nan 0.000 0.430 25 E N 5.848 126.052 120.200 0.006 0.000 2.392 25 E HA 0.483 4.833 4.350 0.000 0.000 0.256 25 E C -0.302 176.349 176.600 0.084 0.000 1.145 25 E CA -0.811 55.615 56.400 0.043 0.000 0.929 25 E CB 1.281 31.023 29.700 0.070 0.000 0.998 25 E HN 0.486 nan 8.360 nan 0.000 0.442 26 R N 1.692 122.265 120.500 0.123 0.000 2.792 26 R HA 0.161 4.501 4.340 0.000 0.000 0.285 26 R C -1.585 174.856 176.300 0.235 0.000 1.207 26 R CA -0.510 55.696 56.100 0.177 0.000 1.091 26 R CB 0.610 30.963 30.300 0.089 0.000 1.263 26 R HN 0.424 nan 8.270 nan 0.000 0.403 27 F N 2.381 122.381 119.950 0.083 0.000 2.496 27 F HA 0.296 4.823 4.527 0.000 0.000 0.344 27 F C 0.584 176.426 175.800 0.070 0.000 1.155 27 F CA 0.113 58.202 58.000 0.148 0.000 1.302 27 F CB 1.271 40.440 39.000 0.282 0.000 1.159 27 F HN 0.147 nan 8.300 nan 0.000 0.595 28 V N 4.135 124.148 119.914 0.165 0.000 2.555 28 V HA 0.264 4.384 4.120 0.000 0.000 0.283 28 V C -0.631 175.332 176.094 -0.217 0.000 1.020 28 V CA -1.165 61.123 62.300 -0.020 0.000 0.883 28 V CB 1.047 32.862 31.823 -0.013 0.000 1.030 28 V HN 0.725 nan 8.190 nan 0.000 0.448 29 K N 5.732 125.862 120.400 -0.451 0.000 2.511 29 K HA -0.067 4.253 4.320 0.000 0.000 0.277 29 K C 0.077 176.539 176.600 -0.231 0.000 1.025 29 K CA 0.614 56.561 56.287 -0.567 0.000 1.112 29 K CB 0.052 32.304 32.500 -0.413 0.000 0.859 29 K HN 0.857 nan 8.250 nan 0.000 0.485 30 H N 6.321 125.259 119.070 -0.220 0.000 2.582 30 H HA 0.126 4.682 4.556 0.000 0.000 0.345 30 H C -1.608 173.655 175.328 -0.108 0.000 1.104 30 H CA -1.981 54.001 56.048 -0.110 0.000 1.390 30 H CB 1.371 31.115 29.762 -0.030 0.000 1.461 30 H HN 0.606 nan 8.280 nan 0.000 0.551 31 P HA -0.161 nan 4.420 nan 0.000 0.218 31 P C 1.214 178.464 177.300 -0.083 0.000 1.146 31 P CA 1.341 64.237 63.100 -0.341 0.000 0.820 31 P CB 0.960 32.341 31.700 -0.531 0.000 0.778 32 I N -4.856 115.850 120.570 0.227 0.000 4.578 32 I HA 0.001 4.171 4.170 0.000 0.000 0.296 32 I C 1.734 177.876 176.117 0.041 0.000 1.136 32 I CA -0.042 61.276 61.300 0.029 0.000 1.344 32 I CB -0.371 37.517 38.000 -0.188 0.000 1.712 32 I HN -0.282 nan 8.210 nan 0.000 0.460 33 Y N 1.861 122.170 120.300 0.014 0.000 2.314 33 Y HA 0.141 4.691 4.550 0.000 0.000 0.293 33 Y C 2.075 177.932 175.900 -0.072 0.000 1.129 33 Y CA 1.119 59.131 58.100 -0.146 0.000 1.201 33 Y CB 0.160 38.395 38.460 -0.375 0.000 0.999 33 Y HN 0.528 nan 8.280 nan 0.000 0.541 34 G N -0.234 108.636 108.800 0.116 0.000 3.151 34 G HA2 -0.240 3.720 3.960 0.000 0.000 0.197 34 G HA3 -0.240 3.720 3.960 0.000 0.000 0.197 34 G C 0.089 175.083 174.900 0.156 0.000 1.682 34 G CA -0.253 44.929 45.100 0.136 0.000 1.205 34 G HN 0.119 nan 8.290 nan 0.000 0.510 35 K N 0.725 121.215 120.400 0.149 0.000 2.616 35 K HA 0.061 4.381 4.320 0.000 0.000 0.276 35 K C -0.358 176.410 176.600 0.280 0.000 0.979 35 K CA 0.426 56.849 56.287 0.226 0.000 1.055 35 K CB -0.105 32.463 32.500 0.113 0.000 0.826 35 K HN 0.206 nan 8.250 nan 0.000 0.490 36 F N 3.830 123.829 119.950 0.082 0.000 2.389 36 F HA 0.349 4.876 4.527 0.000 0.000 0.337 36 F C 0.702 176.500 175.800 -0.004 0.000 1.112 36 F CA -0.766 57.282 58.000 0.080 0.000 1.192 36 F CB 0.754 39.833 39.000 0.130 0.000 1.185 36 F HN 0.223 nan 8.300 nan 0.000 0.552 37 I N 1.801 122.439 120.570 0.113 0.000 2.785 37 I HA 0.320 4.490 4.170 0.000 0.000 0.302 37 I C -0.544 175.533 176.117 -0.067 0.000 1.069 37 I CA -1.208 60.102 61.300 0.017 0.000 1.045 37 I CB 2.264 40.293 38.000 0.049 0.000 1.236 37 I HN 0.459 nan 8.210 nan 0.000 0.429 38 K N 4.642 124.969 120.400 -0.120 0.000 2.234 38 K HA 0.474 4.794 4.320 0.000 0.000 0.282 38 K C -0.887 175.686 176.600 -0.044 0.000 1.039 38 K CA -0.491 55.722 56.287 -0.124 0.000 0.928 38 K CB 0.781 33.191 32.500 -0.151 0.000 1.039 38 K HN 0.530 nan 8.250 nan 0.000 0.470 39 R N 1.673 122.164 120.500 -0.015 0.000 2.740 39 R HA 0.364 4.704 4.340 0.000 0.000 0.273 39 R C -0.815 175.482 176.300 -0.004 0.000 0.998 39 R CA -0.732 55.364 56.100 -0.007 0.000 0.900 39 R CB 2.087 32.387 30.300 0.001 0.000 1.223 39 R HN 0.830 nan 8.270 nan 0.000 0.466 40 T N -1.641 112.904 114.554 -0.015 0.000 2.910 40 T HA 0.717 5.067 4.350 0.000 0.000 0.287 40 T C -0.448 174.229 174.700 -0.038 0.000 1.050 40 T CA -0.766 61.318 62.100 -0.026 0.000 1.011 40 T CB 2.146 70.994 68.868 -0.034 0.000 1.195 40 T HN 0.432 nan 8.240 nan 0.000 0.540 41 T N 1.248 115.764 114.554 -0.064 0.000 3.548 41 T HA 0.365 4.715 4.350 0.000 0.000 0.329 41 T C -1.025 173.593 174.700 -0.136 0.000 0.960 41 T CA -0.931 61.119 62.100 -0.084 0.000 1.041 41 T CB 0.900 69.719 68.868 -0.082 0.000 1.065 41 T HN 0.576 nan 8.240 nan 0.000 0.459 42 K N 2.611 122.925 120.400 -0.143 0.000 2.316 42 K HA 0.549 4.870 4.320 0.000 0.000 0.289 42 K C -0.805 175.613 176.600 -0.303 0.000 1.070 42 K CA -0.603 55.554 56.287 -0.217 0.000 0.928 42 K CB 0.524 32.901 32.500 -0.205 0.000 1.039 42 K HN 0.253 nan 8.250 nan 0.000 0.480 43 L N 3.850 124.852 121.223 -0.368 0.000 2.333 43 L HA 0.282 4.622 4.340 0.000 0.000 0.280 43 L C -0.459 176.203 176.870 -0.347 0.000 1.004 43 L CA -0.593 54.009 54.840 -0.397 0.000 0.820 43 L CB 1.094 42.747 42.059 -0.676 0.000 1.247 43 L HN 0.580 nan 8.230 nan 0.000 0.416 44 H N 1.767 120.805 119.070 -0.053 0.000 2.707 44 H HA 0.617 5.173 4.556 0.000 0.000 0.359 44 H C -0.529 174.846 175.328 0.078 0.000 1.113 44 H CA -0.281 55.777 56.048 0.016 0.000 1.422 44 H CB 0.830 30.623 29.762 0.052 0.000 1.443 44 H HN 0.277 nan 8.280 nan 0.000 0.591 45 V N 1.437 121.466 119.914 0.192 0.000 2.891 45 V HA 0.099 4.219 4.120 0.000 0.000 0.304 45 V C -0.356 175.846 176.094 0.180 0.000 1.171 45 V CA -0.987 61.433 62.300 0.201 0.000 0.943 45 V CB 1.828 33.725 31.823 0.122 0.000 1.037 45 V HN 0.961 nan 8.190 nan 0.000 0.427 46 H N 3.286 122.428 119.070 0.120 0.000 2.730 46 H HA 0.534 5.090 4.556 0.000 0.000 0.376 46 H C -0.546 174.821 175.328 0.064 0.000 1.299 46 H CA 0.984 57.081 56.048 0.083 0.000 1.447 46 H CB 1.027 30.833 29.762 0.074 0.000 1.493 46 H HN 0.712 nan 8.280 nan 0.000 0.619 47 D N 1.686 121.419 120.400 -1.111 0.000 2.540 47 D HA -0.042 4.598 4.640 0.000 0.000 0.194 47 D C -0.535 175.357 176.300 -0.679 0.000 1.291 47 D CA -0.358 53.190 54.000 -0.753 0.000 1.158 47 D CB -0.303 40.349 40.800 -0.246 0.000 1.474 47 D HN 0.761 nan 8.370 nan 0.000 0.578 48 E N 1.650 121.455 120.200 -0.658 0.000 2.438 48 E HA 0.020 4.370 4.350 0.000 0.000 0.192 48 E C 0.031 176.607 176.600 -0.040 0.000 1.110 48 E CA 0.279 56.612 56.400 -0.111 0.000 0.893 48 E CB 0.247 30.088 29.700 0.235 0.000 0.990 48 E HN 0.250 nan 8.360 nan 0.000 0.490 49 N N 0.262 118.916 118.700 -0.077 0.000 2.129 49 N HA 0.022 4.762 4.740 0.000 0.000 0.222 49 N C -0.247 175.239 175.510 -0.040 0.000 1.303 49 N CA -0.028 53.003 53.050 -0.032 0.000 0.897 49 N CB 0.564 39.048 38.487 -0.007 0.000 1.093 49 N HN 0.099 nan 8.380 nan 0.000 0.501 50 N N 1.077 119.736 118.700 -0.068 0.000 2.857 50 N HA -0.226 4.514 4.740 0.000 0.000 0.242 50 N C 0.175 175.665 175.510 -0.033 0.000 0.983 50 N CA 1.280 54.299 53.050 -0.052 0.000 0.934 50 N CB -1.265 37.201 38.487 -0.035 0.000 1.115 50 N HN 0.696 nan 8.380 nan 0.000 0.593 51 E N -0.070 120.114 120.200 -0.027 0.000 2.382 51 E HA 0.132 4.482 4.350 0.000 0.000 0.190 51 E C 0.446 177.039 176.600 -0.012 0.000 1.125 51 E CA 0.033 56.424 56.400 -0.014 0.000 0.929 51 E CB -0.502 29.194 29.700 -0.007 0.000 1.053 51 E HN 0.528 nan 8.360 nan 0.000 0.475 52 C N 0.116 119.405 119.300 -0.017 0.000 2.264 52 C HA 0.796 5.256 4.460 0.000 0.000 0.324 52 C C 0.992 175.974 174.990 -0.013 0.000 1.267 52 C CA -0.691 58.320 59.018 -0.013 0.000 1.618 52 C CB 0.182 27.913 27.740 -0.014 0.000 2.278 52 C HN 0.320 nan 8.230 nan 0.000 0.499 53 G N 2.352 111.146 108.800 -0.010 0.000 2.569 53 G HA2 0.433 4.393 3.960 0.000 0.000 0.249 53 G HA3 0.433 4.393 3.960 0.000 0.000 0.249 53 G C -0.310 174.583 174.900 -0.012 0.000 1.216 53 G CA -0.722 44.372 45.100 -0.010 0.000 0.845 53 G HN 1.155 nan 8.290 nan 0.000 0.568 54 I N 1.192 121.756 120.570 -0.011 0.000 2.243 54 I HA 0.529 4.699 4.170 0.000 0.000 0.289 54 I C 1.029 177.139 176.117 -0.012 0.000 1.140 54 I CA 0.656 61.948 61.300 -0.013 0.000 1.289 54 I CB -0.112 37.881 38.000 -0.012 0.000 1.498 54 I HN 0.665 nan 8.210 nan 0.000 0.561 55 G N 3.584 112.376 108.800 -0.012 0.000 4.080 55 G HA2 -0.137 3.823 3.960 0.000 0.000 0.219 55 G HA3 -0.137 3.823 3.960 0.000 0.000 0.219 55 G C 0.144 175.038 174.900 -0.009 0.000 0.843 55 G CA -0.201 44.892 45.100 -0.011 0.000 0.856 55 G HN 0.490 nan 8.290 nan 0.000 0.616 56 D N -0.012 120.382 120.400 -0.009 0.000 1.905 56 D HA 0.563 5.203 4.640 0.000 0.000 0.296 56 D C 0.441 176.736 176.300 -0.008 0.000 1.073 56 D CA 0.445 54.441 54.000 -0.007 0.000 0.957 56 D CB 0.246 41.042 40.800 -0.006 0.000 1.165 56 D HN 0.360 nan 8.370 nan 0.000 0.422 57 V N -0.624 119.286 119.914 -0.007 0.000 2.872 57 V HA 0.306 4.426 4.120 0.000 0.000 0.257 57 V C -1.132 174.960 176.094 -0.004 0.000 1.698 57 V CA -0.758 61.537 62.300 -0.008 0.000 0.913 57 V CB 1.580 33.401 31.823 -0.004 0.000 1.269 57 V HN 0.390 nan 8.190 nan 0.000 0.463 58 V N 1.649 121.559 119.914 -0.006 0.000 3.126 58 V HA 0.884 5.004 4.120 0.000 0.000 0.314 58 V C -0.652 175.447 176.094 0.009 0.000 1.138 58 V CA -0.694 61.607 62.300 0.002 0.000 1.034 58 V CB 2.243 34.067 31.823 0.001 0.000 1.075 58 V HN 0.969 nan 8.190 nan 0.000 0.442 59 E N 1.900 122.115 120.200 0.025 0.000 2.216 59 E HA 0.589 4.939 4.350 0.000 0.000 0.260 59 E C -1.046 175.592 176.600 0.064 0.000 0.880 59 E CA -0.739 55.684 56.400 0.038 0.000 0.765 59 E CB 1.779 31.501 29.700 0.036 0.000 1.174 59 E HN 0.887 nan 8.360 nan 0.000 0.417 60 I N 0.880 121.504 120.570 0.090 0.000 3.617 60 I HA 0.710 4.880 4.170 0.000 0.000 0.283 60 I C -0.953 175.295 176.117 0.217 0.000 1.160 60 I CA -1.057 60.337 61.300 0.156 0.000 1.084 60 I CB 1.668 39.781 38.000 0.189 0.000 1.365 60 I HN 0.698 nan 8.210 nan 0.000 0.494 61 R N 0.641 121.327 120.500 0.310 0.000 2.733 61 R HA 0.376 4.716 4.340 0.000 0.000 0.272 61 R C -1.458 174.965 176.300 0.205 0.000 1.029 61 R CA -0.552 55.707 56.100 0.266 0.000 0.888 61 R CB 2.255 32.614 30.300 0.098 0.000 1.251 61 R HN 0.881 nan 8.270 nan 0.000 0.464 62 E N 0.856 120.866 120.200 -0.317 0.000 2.232 62 E HA 0.625 4.975 4.350 0.000 0.000 0.265 62 E C -0.975 175.345 176.600 -0.467 0.000 1.001 62 E CA -0.465 55.354 56.400 -0.967 0.000 0.870 62 E CB 1.488 30.188 29.700 -1.668 0.000 1.175 62 E HN 0.756 nan 8.360 nan 0.000 0.407 63 C N -0.103 118.930 119.300 -0.445 0.000 3.253 63 C HA 0.406 4.866 4.460 0.000 0.000 0.361 63 C C -0.538 174.334 174.990 -0.196 0.000 1.498 63 C CA -1.196 57.678 59.018 -0.241 0.000 1.163 63 C CB -0.201 27.450 27.740 -0.150 0.000 1.687 63 C HN 1.046 nan 8.230 nan 0.000 0.430 64 R N 2.203 122.625 120.500 -0.129 0.000 2.486 64 R HA 0.301 4.641 4.340 0.000 0.000 0.303 64 R C -2.120 174.129 176.300 -0.085 0.000 0.958 64 R CA 0.216 56.258 56.100 -0.097 0.000 1.077 64 R CB -0.131 30.125 30.300 -0.074 0.000 0.921 64 R HN 0.601 nan 8.270 nan 0.000 0.406 65 P HA -0.122 nan 4.420 nan 0.000 0.263 65 P C -0.463 176.822 177.300 -0.025 0.000 1.168 65 P CA 0.395 63.472 63.100 -0.038 0.000 0.759 65 P CB 0.361 32.044 31.700 -0.028 0.000 0.782 66 L N 1.479 122.702 121.223 -0.001 0.000 2.966 66 L HA 0.267 4.607 4.340 0.000 0.000 0.262 66 L C 0.964 177.847 176.870 0.021 0.000 1.165 66 L CA 0.235 55.078 54.840 0.004 0.000 0.978 66 L CB -0.167 41.897 42.059 0.007 0.000 1.337 66 L HN 0.586 nan 8.230 nan 0.000 0.563 67 S N -2.088 113.624 115.700 0.020 0.000 2.683 67 S HA 0.313 4.783 4.470 0.000 0.000 0.264 67 S C -1.075 173.524 174.600 -0.001 0.000 1.066 67 S CA -1.126 57.080 58.200 0.010 0.000 0.846 67 S CB 0.644 63.853 63.200 0.016 0.000 1.114 67 S HN -0.003 nan 8.310 nan 0.000 0.476 68 K N 2.241 122.629 120.400 -0.020 0.000 2.430 68 K HA 0.243 4.563 4.320 0.000 0.000 0.280 68 K C 0.831 177.398 176.600 -0.055 0.000 1.063 68 K CA 1.253 57.520 56.287 -0.034 0.000 1.071 68 K CB -0.304 32.168 32.500 -0.047 0.000 0.899 68 K HN 1.293 nan 8.250 nan 0.000 0.473 69 T N 0.905 115.451 114.554 -0.013 0.000 3.799 69 T HA -0.298 4.053 4.350 0.000 0.000 0.358 69 T C -0.325 174.414 174.700 0.065 0.000 0.759 69 T CA 1.610 63.724 62.100 0.024 0.000 1.869 69 T CB -1.212 67.651 68.868 -0.008 0.000 1.837 69 T HN 0.701 nan 8.240 nan 0.000 0.762 70 K N 0.522 120.975 120.400 0.088 0.000 2.579 70 K HA 0.538 4.858 4.320 0.000 0.000 0.250 70 K C -0.120 176.584 176.600 0.173 0.000 0.952 70 K CA -0.113 56.288 56.287 0.189 0.000 0.857 70 K CB 1.494 34.076 32.500 0.137 0.000 1.123 70 K HN 0.438 nan 8.250 nan 0.000 0.433 71 S N 3.142 118.990 115.700 0.246 0.000 2.598 71 S HA 0.332 4.802 4.470 0.000 0.000 0.209 71 S C -1.601 172.935 174.600 -0.105 0.000 1.029 71 S CA -0.750 57.468 58.200 0.030 0.000 1.172 71 S CB -0.363 62.781 63.200 -0.093 0.000 1.427 71 S HN 0.611 nan 8.310 nan 0.000 0.418 72 W N 1.380 122.715 121.300 0.058 0.000 2.362 72 W HA 0.410 5.070 4.660 0.000 0.000 0.286 72 W C -0.049 176.520 176.519 0.082 0.000 1.036 72 W CA -0.534 56.846 57.345 0.058 0.000 1.236 72 W CB 0.574 30.068 29.460 0.058 0.000 1.142 72 W HN 0.113 nan 8.180 nan 0.000 0.317 73 T N 4.352 119.049 114.554 0.239 0.000 2.813 73 T HA 0.311 4.661 4.350 0.000 0.000 0.297 73 T C 0.328 175.162 174.700 0.223 0.000 1.036 73 T CA -0.334 61.914 62.100 0.247 0.000 1.044 73 T CB 0.382 69.356 68.868 0.177 0.000 0.993 73 T HN 0.233 nan 8.240 nan 0.000 0.535 74 L N 1.813 123.147 121.223 0.185 0.000 2.399 74 L HA 0.582 4.922 4.340 0.000 0.000 0.265 74 L C 1.172 178.107 176.870 0.109 0.000 1.089 74 L CA -0.866 54.054 54.840 0.134 0.000 0.802 74 L CB -0.306 41.807 42.059 0.090 0.000 1.180 74 L HN 0.528 nan 8.230 nan 0.000 0.454 75 V N -0.480 119.487 119.914 0.088 0.000 2.992 75 V HA 0.435 4.556 4.120 0.000 0.000 0.250 75 V C 0.916 177.042 176.094 0.052 0.000 1.090 75 V CA 0.625 62.965 62.300 0.068 0.000 1.101 75 V CB -0.206 31.654 31.823 0.062 0.000 0.743 75 V HN 1.119 nan 8.190 nan 0.000 0.468 76 R N -1.528 119.001 120.500 0.048 0.000 3.343 76 R HA 0.366 4.706 4.340 0.000 0.000 0.282 76 R C -2.313 174.004 176.300 0.029 0.000 0.974 76 R CA -0.335 55.787 56.100 0.035 0.000 0.857 76 R CB 1.397 31.715 30.300 0.029 0.000 1.322 76 R HN 0.042 nan 8.270 nan 0.000 0.537 77 V N 3.452 123.379 119.914 0.020 0.000 2.394 77 V HA 0.182 4.302 4.120 0.000 0.000 0.282 77 V C 1.331 177.433 176.094 0.012 0.000 1.031 77 V CA -0.184 62.124 62.300 0.014 0.000 0.881 77 V CB 1.491 33.319 31.823 0.008 0.000 0.982 77 V HN 0.648 nan 8.190 nan 0.000 0.451 78 V N 0.993 120.913 119.914 0.011 0.000 2.951 78 V HA 0.213 4.333 4.120 0.000 0.000 0.255 78 V C 0.890 176.988 176.094 0.006 0.000 1.088 78 V CA 0.804 63.110 62.300 0.009 0.000 1.109 78 V CB -0.280 31.549 31.823 0.010 0.000 0.724 78 V HN 0.763 nan 8.190 nan 0.000 0.471 79 E N 0.462 120.665 120.200 0.005 0.000 2.285 79 E HA 0.449 4.799 4.350 0.000 0.000 0.254 79 E C 0.117 176.718 176.600 0.002 0.000 1.011 79 E CA -0.451 55.951 56.400 0.003 0.000 0.873 79 E CB 2.123 31.824 29.700 0.001 0.000 1.229 79 E HN 0.261 nan 8.360 nan 0.000 0.422 80 K N -0.395 120.005 120.400 0.001 0.000 2.424 80 K HA 0.441 4.761 4.320 0.000 0.000 0.198 80 K C -0.414 176.185 176.600 -0.001 0.000 1.190 80 K CA 0.285 56.572 56.287 0.000 0.000 0.935 80 K CB 1.264 33.764 32.500 0.001 0.000 1.087 80 K HN 0.461 nan 8.250 nan 0.000 0.524 81 A N 0.677 123.496 122.820 -0.002 0.000 2.171 81 A HA 0.080 4.400 4.320 0.000 0.000 0.472 81 A C -1.307 176.276 177.584 -0.002 0.000 0.500 81 A CA -0.828 51.208 52.037 -0.003 0.000 0.421 81 A CB -0.259 18.739 19.000 -0.004 0.000 2.548 81 A HN -0.068 nan 8.150 nan 0.000 0.423 82 V N 3.461 123.373 119.914 -0.003 0.000 2.834 82 V HA 0.757 4.877 4.120 0.000 0.000 0.301 82 V C -0.252 175.840 176.094 -0.003 0.000 1.066 82 V CA -0.133 62.165 62.300 -0.003 0.000 1.052 82 V CB 1.088 32.909 31.823 -0.003 0.000 1.021 82 V HN 1.001 nan 8.190 nan 0.000 0.480 83 L N 0.000 121.221 121.223 -0.003 0.000 0.000 83 L HA 0.000 4.340 4.340 0.000 0.000 0.000 83 L CA 0.000 54.838 54.840 -0.003 0.000 0.000 83 L CB 0.000 42.058 42.059 -0.002 0.000 0.000 83 L HN 0.000 nan 8.230 nan 0.000 0.000