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 3ftg_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0.000 176.340 176.300 0.067 0.000 1.140 0 M CA 0.000 55.325 55.300 0.042 0.000 0.988 0 M CB 0.000 32.622 32.600 0.037 0.000 1.302 1 I N 2.033 122.656 120.570 0.088 0.000 2.483 1 I HA 0.220 4.391 4.170 0.002 0.000 0.291 1 I C -0.614 175.640 176.117 0.229 0.000 1.112 1 I CA 0.456 61.824 61.300 0.113 0.000 1.350 1 I CB -0.930 37.118 38.000 0.080 0.000 1.419 1 I HN 0.701 nan 8.210 nan 0.000 0.523 2 Q N 5.422 125.337 119.800 0.192 0.000 2.345 2 Q HA 0.554 4.895 4.340 0.002 0.000 0.275 2 Q C -1.148 174.996 176.000 0.241 0.000 1.063 2 Q CA -0.877 55.078 55.803 0.253 0.000 0.819 2 Q CB 3.436 32.277 28.738 0.172 0.000 1.356 2 Q HN 0.508 nan 8.270 nan 0.000 0.418 3 K N 0.987 121.588 120.400 0.335 0.000 2.427 3 K HA 0.451 4.772 4.320 0.002 0.000 0.252 3 K C -1.222 175.540 176.600 0.270 0.000 0.931 3 K CA -0.616 55.827 56.287 0.261 0.000 0.793 3 K CB 2.225 34.863 32.500 0.229 0.000 1.211 3 K HN 0.400 nan 8.250 nan 0.000 0.426 4 T N 4.738 119.399 114.554 0.177 0.000 2.814 4 T HA 0.172 4.524 4.350 0.002 0.000 0.297 4 T C -2.243 172.510 174.700 0.088 0.000 0.956 4 T CA -1.193 60.983 62.100 0.128 0.000 1.123 4 T CB 0.303 69.232 68.868 0.102 0.000 0.902 4 T HN 0.326 nan 8.240 nan 0.000 0.528 5 P HA 0.071 nan 4.420 nan 0.000 0.271 5 P C -0.269 177.060 177.300 0.048 0.000 1.220 5 P CA -0.309 62.827 63.100 0.060 0.000 0.768 5 P CB 0.650 32.270 31.700 -0.133 0.000 0.848 6 Q N 2.370 122.209 119.800 0.064 0.000 2.293 6 Q HA 0.396 4.738 4.340 0.002 0.000 0.251 6 Q C -0.087 175.934 176.000 0.034 0.000 0.930 6 Q CA -0.237 55.592 55.803 0.042 0.000 0.893 6 Q CB 0.962 29.721 28.738 0.034 0.000 1.215 6 Q HN 0.468 nan 8.270 nan 0.000 0.425 7 I N 1.817 122.416 120.570 0.048 0.000 2.498 7 I HA 0.245 4.416 4.170 0.002 0.000 0.290 7 I C -0.452 175.738 176.117 0.123 0.000 1.032 7 I CA -0.391 60.949 61.300 0.066 0.000 1.073 7 I CB 2.018 40.042 38.000 0.039 0.000 1.251 7 I HN 0.347 nan 8.210 nan 0.000 0.426 8 Q N 4.657 124.578 119.800 0.201 0.000 2.337 8 Q HA 0.649 4.991 4.340 0.002 0.000 0.270 8 Q C -1.450 174.757 176.000 0.346 0.000 1.043 8 Q CA -0.787 55.195 55.803 0.299 0.000 0.794 8 Q CB 3.385 32.354 28.738 0.385 0.000 1.281 8 Q HN 0.388 nan 8.270 nan 0.000 0.446 9 V N 3.996 124.104 119.914 0.324 0.000 2.513 9 V HA 0.651 4.773 4.120 0.002 0.000 0.299 9 V C -1.043 175.295 176.094 0.406 0.000 1.035 9 V CA -0.507 61.923 62.300 0.217 0.000 0.889 9 V CB 0.851 32.770 31.823 0.159 0.000 0.988 9 V HN 0.774 nan 8.190 nan 0.000 0.440 10 Y N 1.323 121.650 120.300 0.045 0.000 2.774 10 Y HA 0.651 5.202 4.550 0.002 0.000 0.346 10 Y C -0.502 175.317 175.900 -0.136 0.000 1.222 10 Y CA -1.256 56.903 58.100 0.098 0.000 1.088 10 Y CB 0.716 39.266 38.460 0.151 0.000 1.354 10 Y HN 0.538 nan 8.280 nan 0.000 0.455 11 S N 1.163 116.954 115.700 0.152 0.000 2.578 11 S HA 0.417 4.889 4.470 0.002 0.000 0.283 11 S C 0.804 175.473 174.600 0.115 0.000 1.195 11 S CA -0.511 57.706 58.200 0.028 0.000 1.050 11 S CB 2.116 65.441 63.200 0.208 0.000 1.012 11 S HN 1.004 nan 8.310 nan 0.000 0.511 12 R N 0.964 121.447 120.500 -0.028 0.000 2.091 12 R HA -0.100 4.241 4.340 0.002 0.000 0.238 12 R C -0.155 175.967 176.300 -0.298 0.000 1.136 12 R CA 1.489 57.481 56.100 -0.180 0.000 0.959 12 R CB -0.185 29.935 30.300 -0.300 0.000 0.856 12 R HN 0.848 nan 8.270 nan 0.000 0.437 13 H N -1.096 118.030 119.070 0.094 0.000 2.679 13 H HA 0.374 4.932 4.556 0.003 0.000 0.367 13 H C -2.425 172.977 175.328 0.123 0.000 1.162 13 H CA -2.593 53.504 56.048 0.081 0.000 1.181 13 H CB 1.829 31.614 29.762 0.038 0.000 1.693 13 H HN 0.064 nan 8.280 nan 0.000 0.538 14 P HA 0.081 nan 4.420 nan 0.000 0.276 14 P C -2.556 174.862 177.300 0.196 0.000 1.230 14 P CA -1.401 61.822 63.100 0.206 0.000 0.776 14 P CB 0.115 31.900 31.700 0.141 0.000 0.888 15 P HA 0.316 nan 4.420 nan 0.000 0.280 15 P C -0.705 176.671 177.300 0.127 0.000 1.244 15 P CA -0.020 63.215 63.100 0.225 0.000 0.784 15 P CB 0.968 32.934 31.700 0.443 0.000 0.913 16 E N 1.408 121.647 120.200 0.066 0.000 2.272 16 E HA 0.253 4.605 4.350 0.002 0.000 0.269 16 E C -0.485 176.125 176.600 0.017 0.000 0.877 16 E CA -0.757 55.666 56.400 0.038 0.000 0.755 16 E CB 1.396 31.106 29.700 0.016 0.000 1.192 16 E HN 0.384 nan 8.360 nan 0.000 0.422 17 N N 1.224 119.942 118.700 0.029 0.000 2.357 17 N HA 0.043 4.784 4.740 0.002 0.000 0.257 17 N C 0.497 176.008 175.510 0.001 0.000 1.250 17 N CA 0.801 53.868 53.050 0.028 0.000 0.862 17 N CB 0.323 38.833 38.487 0.038 0.000 1.066 17 N HN 0.768 nan 8.380 nan 0.000 0.468 18 G N 2.008 110.803 108.800 -0.007 0.000 2.356 18 G HA2 -0.323 3.638 3.960 0.002 0.000 0.296 18 G HA3 -0.323 3.638 3.960 0.002 0.000 0.296 18 G C -0.071 174.798 174.900 -0.051 0.000 1.022 18 G CA 0.551 45.636 45.100 -0.025 0.000 0.961 18 G HN 0.665 nan 8.290 nan 0.000 0.510 19 K N 0.344 120.691 120.400 -0.089 0.000 2.656 19 K HA 0.547 4.869 4.320 0.002 0.000 0.241 19 K C -2.622 173.888 176.600 -0.150 0.000 0.967 19 K CA -2.204 54.026 56.287 -0.095 0.000 0.946 19 K CB 1.944 34.402 32.500 -0.071 0.000 1.164 19 K HN -0.026 nan 8.250 nan 0.000 0.459 20 P HA -0.004 nan 4.420 nan 0.000 0.263 20 P C -1.064 176.148 177.300 -0.146 0.000 1.168 20 P CA 0.235 63.246 63.100 -0.147 0.000 0.759 20 P CB 0.479 32.134 31.700 -0.076 0.000 0.782 21 N N 1.382 119.966 118.700 -0.193 0.000 2.934 21 N HA 0.495 5.237 4.740 0.002 0.000 0.253 21 N C -1.411 174.178 175.510 0.132 0.000 1.466 21 N CA -0.564 52.450 53.050 -0.059 0.000 0.858 21 N CB 1.076 39.430 38.487 -0.221 0.000 1.459 21 N HN 0.074 nan 8.380 nan 0.000 0.532 22 I N 1.286 121.983 120.570 0.212 0.000 2.441 22 I HA 0.433 4.604 4.170 0.002 0.000 0.295 22 I C -0.601 175.539 176.117 0.039 0.000 0.994 22 I CA -0.684 60.719 61.300 0.172 0.000 1.144 22 I CB 1.149 39.171 38.000 0.036 0.000 1.314 22 I HN 0.392 nan 8.210 nan 0.000 0.445 23 L N 6.612 127.663 121.223 -0.286 0.000 2.295 23 L HA 0.484 4.825 4.340 0.002 0.000 0.285 23 L C -0.375 176.213 176.870 -0.471 0.000 1.035 23 L CA 0.039 54.453 54.840 -0.710 0.000 0.806 23 L CB 0.709 41.976 42.059 -1.319 0.000 1.214 23 L HN 0.462 nan 8.230 nan 0.000 0.426 24 N N 3.049 121.396 118.700 -0.589 0.000 2.361 24 N HA 0.411 5.153 4.740 0.002 0.000 0.302 24 N C -1.398 173.805 175.510 -0.511 0.000 1.074 24 N CA -0.315 52.390 53.050 -0.575 0.000 0.850 24 N CB 1.891 39.831 38.487 -0.911 0.000 1.228 24 N HN 0.586 nan 8.380 nan 0.000 0.491 25 c N 3.647 122.102 118.600 -0.241 0.000 2.386 25 c HA 0.399 4.971 4.570 0.002 0.000 0.318 25 c C -1.059 173.086 174.090 0.092 0.000 1.128 25 c CA -0.736 55.542 56.329 -0.086 0.000 1.438 25 c CB -1.387 41.075 42.510 -0.080 0.000 1.987 25 c HN 0.642 nan 8.230 nan 0.000 0.426 26 Y N 5.444 125.766 120.300 0.036 0.000 2.326 26 Y HA 0.686 5.237 4.550 0.002 0.000 0.337 26 Y C -0.481 175.512 175.900 0.154 0.000 1.023 26 Y CA -0.458 57.727 58.100 0.141 0.000 1.143 26 Y CB 1.256 39.871 38.460 0.258 0.000 1.183 26 Y HN 0.512 nan 8.280 nan 0.000 0.485 27 V N 6.002 125.894 119.914 -0.037 0.000 2.588 27 V HA 0.682 4.803 4.120 0.002 0.000 0.304 27 V C -0.296 175.841 176.094 0.073 0.000 1.042 27 V CA -0.420 61.876 62.300 -0.007 0.000 0.877 27 V CB 1.728 33.553 31.823 0.004 0.000 0.996 27 V HN 0.897 nan 8.190 nan 0.000 0.425 28 T N 0.390 115.003 114.554 0.098 0.000 2.787 28 T HA 0.512 4.864 4.350 0.002 0.000 0.297 28 T C -0.464 174.298 174.700 0.103 0.000 1.221 28 T CA -0.516 61.605 62.100 0.036 0.000 1.006 28 T CB 2.036 70.771 68.868 -0.222 0.000 1.328 28 T HN 0.602 nan 8.240 nan 0.000 0.509 29 Q N -0.638 119.142 119.800 -0.033 0.000 2.494 29 Q HA -0.162 4.179 4.340 0.002 0.000 0.266 29 Q C -0.490 175.548 176.000 0.063 0.000 1.053 29 Q CA 1.041 56.842 55.803 -0.003 0.000 1.029 29 Q CB -2.821 25.937 28.738 0.032 0.000 1.423 29 Q HN 0.818 nan 8.270 nan 0.000 0.516 30 F N -1.229 118.781 119.950 0.100 0.000 2.507 30 F HA 0.842 5.371 4.527 0.004 0.000 0.327 30 F C -0.051 175.952 175.800 0.338 0.000 1.068 30 F CA -1.416 56.618 58.000 0.056 0.000 0.965 30 F CB 1.396 40.207 39.000 -0.316 0.000 1.192 30 F HN 0.047 nan 8.300 nan 0.000 0.476 31 H N 1.059 120.423 119.070 0.490 0.000 3.085 31 H HA 0.458 5.016 4.556 0.004 0.000 0.356 31 H C -3.098 172.520 175.328 0.482 0.000 1.178 31 H CA -1.758 54.587 56.048 0.495 0.000 1.214 31 H CB 2.799 32.753 29.762 0.320 0.000 1.881 31 H HN 0.488 nan 8.280 nan 0.000 0.538 32 P HA 0.099 nan 4.420 nan 0.000 0.274 32 P C -2.242 174.979 177.300 -0.132 0.000 1.260 32 P CA -1.257 61.469 63.100 -0.623 0.000 0.793 32 P CB 0.495 31.969 31.700 -0.377 0.000 1.048 33 P HA -0.059 nan 4.420 nan 0.000 0.237 33 P C 0.440 177.719 177.300 -0.036 0.000 1.178 33 P CA 0.903 63.709 63.100 -0.491 0.000 0.766 33 P CB -0.388 30.453 31.700 -1.431 0.000 0.876 34 H N 0.599 119.604 119.070 -0.108 0.000 2.848 34 H HA 0.462 5.019 4.556 0.002 0.000 0.341 34 H C -0.378 174.928 175.328 -0.036 0.000 1.060 34 H CA 0.412 56.410 56.048 -0.083 0.000 1.444 34 H CB -0.039 29.655 29.762 -0.113 0.000 1.446 34 H HN -0.060 nan 8.280 nan 0.000 0.583 35 I N 3.567 123.714 120.570 -0.705 0.000 2.828 35 I HA 0.173 4.345 4.170 0.002 0.000 0.295 35 I C -1.459 174.369 176.117 -0.480 0.000 1.459 35 I CA -0.519 60.483 61.300 -0.496 0.000 1.015 35 I CB 1.900 39.578 38.000 -0.537 0.000 1.345 35 I HN 0.712 nan 8.210 nan 0.000 0.449 36 E N 6.598 126.605 120.200 -0.323 0.000 2.176 36 E HA 0.597 4.948 4.350 0.002 0.000 0.267 36 E C -1.312 175.185 176.600 -0.173 0.000 0.893 36 E CA -0.411 55.857 56.400 -0.220 0.000 0.761 36 E CB 2.379 31.987 29.700 -0.153 0.000 1.133 36 E HN 0.331 nan 8.360 nan 0.000 0.409 37 I N 2.894 123.373 120.570 -0.151 0.000 2.389 37 I HA 0.261 4.433 4.170 0.002 0.000 0.288 37 I C -0.370 175.684 176.117 -0.104 0.000 0.999 37 I CA -0.634 60.590 61.300 -0.127 0.000 1.129 37 I CB 1.556 39.484 38.000 -0.119 0.000 1.288 37 I HN 0.361 nan 8.210 nan 0.000 0.444 38 Q N 6.011 125.753 119.800 -0.096 0.000 2.345 38 Q HA 0.665 5.006 4.340 0.002 0.000 0.268 38 Q C -1.041 174.903 176.000 -0.094 0.000 1.054 38 Q CA -0.670 55.080 55.803 -0.087 0.000 0.835 38 Q CB 3.094 31.787 28.738 -0.074 0.000 1.339 38 Q HN 0.521 nan 8.270 nan 0.000 0.447 39 M N 3.062 122.608 119.600 -0.090 0.000 2.311 39 M HA 0.514 4.995 4.480 0.002 0.000 0.325 39 M C -1.273 174.992 176.300 -0.059 0.000 1.061 39 M CA -0.552 54.691 55.300 -0.094 0.000 0.957 39 M CB 1.290 33.815 32.600 -0.124 0.000 1.646 39 M HN 0.420 nan 8.290 nan 0.000 0.434 40 L N 2.401 123.599 121.223 -0.043 0.000 2.365 40 L HA 0.604 4.946 4.340 0.002 0.000 0.273 40 L C -0.460 176.431 176.870 0.035 0.000 1.000 40 L CA -0.830 54.001 54.840 -0.015 0.000 0.819 40 L CB 2.222 44.254 42.059 -0.045 0.000 1.284 40 L HN 0.629 nan 8.230 nan 0.000 0.418 41 K N 3.022 123.434 120.400 0.020 0.000 2.367 41 K HA 0.304 4.625 4.320 0.002 0.000 0.263 41 K C -0.404 176.147 176.600 -0.082 0.000 1.000 41 K CA -0.400 55.851 56.287 -0.060 0.000 0.891 41 K CB 0.500 33.022 32.500 0.035 0.000 1.117 41 K HN 0.604 nan 8.250 nan 0.000 0.443 42 N N 3.638 122.267 118.700 -0.118 0.000 2.714 42 N HA -0.196 4.545 4.740 0.002 0.000 0.253 42 N C 0.480 175.991 175.510 0.001 0.000 1.024 42 N CA 1.466 54.490 53.050 -0.044 0.000 0.726 42 N CB -1.343 37.111 38.487 -0.056 0.000 0.908 42 N HN 1.099 nan 8.380 nan 0.000 0.542 43 G N -0.964 107.849 108.800 0.023 0.000 2.175 43 G HA2 -0.383 3.578 3.960 0.002 0.000 0.265 43 G HA3 -0.383 3.578 3.960 0.002 0.000 0.265 43 G C 0.089 174.992 174.900 0.004 0.000 0.979 43 G CA 1.047 46.161 45.100 0.024 0.000 0.663 43 G HN 0.649 nan 8.290 nan 0.000 0.533 44 K N 0.814 121.213 120.400 -0.002 0.000 2.265 44 K HA 0.389 4.710 4.320 0.002 0.000 0.267 44 K C 0.393 176.991 176.600 -0.004 0.000 0.994 44 K CA -0.847 55.438 56.287 -0.002 0.000 0.860 44 K CB 0.450 32.950 32.500 0.001 0.000 1.099 44 K HN 0.178 nan 8.250 nan 0.000 0.448 45 K N 4.449 124.843 120.400 -0.010 0.000 2.320 45 K HA -0.060 4.262 4.320 0.002 0.000 0.269 45 K C 0.055 176.649 176.600 -0.010 0.000 1.182 45 K CA 0.408 56.685 56.287 -0.017 0.000 1.190 45 K CB -0.244 32.243 32.500 -0.021 0.000 0.850 45 K HN 0.501 nan 8.250 nan 0.000 0.467 46 I N 6.403 126.969 120.570 -0.007 0.000 2.821 46 I HA -0.064 4.107 4.170 0.002 0.000 0.294 46 I C -1.315 174.794 176.117 -0.013 0.000 1.210 46 I CA -1.226 60.076 61.300 0.003 0.000 1.430 46 I CB -0.008 37.993 38.000 0.001 0.000 1.356 46 I HN 0.461 nan 8.210 nan 0.000 0.563 47 P HA 0.084 nan 4.420 nan 0.000 0.281 47 P C -0.867 176.419 177.300 -0.023 0.000 1.249 47 P CA -0.609 62.483 63.100 -0.013 0.000 0.810 47 P CB 0.962 32.660 31.700 -0.003 0.000 1.008 48 K N 0.623 121.001 120.400 -0.036 0.000 5.422 48 K HA -0.075 4.247 4.320 0.002 0.000 0.441 48 K C -1.921 174.631 176.600 -0.081 0.000 1.132 48 K CA 0.035 56.293 56.287 -0.048 0.000 1.304 48 K CB -1.519 30.964 32.500 -0.029 0.000 1.710 48 K HN 0.226 nan 8.250 nan 0.000 0.405 49 V N 3.212 123.060 119.914 -0.109 0.000 2.448 49 V HA 0.255 4.376 4.120 0.002 0.000 0.295 49 V C -0.045 175.913 176.094 -0.226 0.000 1.025 49 V CA -0.649 61.547 62.300 -0.173 0.000 0.859 49 V CB 1.650 33.386 31.823 -0.146 0.000 0.988 49 V HN 0.523 nan 8.190 nan 0.000 0.431 50 E N 4.537 124.491 120.200 -0.409 0.000 2.259 50 E HA 0.406 4.757 4.350 0.002 0.000 0.281 50 E C -0.303 176.083 176.600 -0.358 0.000 1.037 50 E CA -0.306 55.840 56.400 -0.423 0.000 0.854 50 E CB 0.740 30.095 29.700 -0.574 0.000 1.051 50 E HN 0.397 nan 8.360 nan 0.000 0.409 51 M N 2.216 121.729 119.600 -0.144 0.000 2.216 51 M HA 0.174 4.656 4.480 0.002 0.000 0.356 51 M C 0.854 177.175 176.300 0.035 0.000 1.205 51 M CA -0.003 55.271 55.300 -0.043 0.000 1.122 51 M CB 1.038 33.620 32.600 -0.030 0.000 1.571 51 M HN 0.661 nan 8.290 nan 0.000 0.464 52 S N 2.084 117.849 115.700 0.108 0.000 2.967 52 S HA 0.081 4.553 4.470 0.002 0.000 0.167 52 S C 1.113 175.766 174.600 0.088 0.000 0.696 52 S CA 0.552 58.832 58.200 0.133 0.000 0.874 52 S CB -0.248 63.061 63.200 0.183 0.000 0.718 52 S HN 0.636 nan 8.310 nan 0.000 0.634 53 D N 1.868 122.330 120.400 0.104 0.000 2.084 53 D HA -0.156 4.485 4.640 0.002 0.000 0.231 53 D C 1.327 177.617 176.300 -0.016 0.000 1.023 53 D CA 2.540 56.570 54.000 0.051 0.000 0.934 53 D CB -0.371 40.490 40.800 0.102 0.000 1.205 53 D HN 0.851 nan 8.370 nan 0.000 0.485 54 M N -1.244 118.320 119.600 -0.059 0.000 2.417 54 M HA -0.168 4.313 4.480 0.002 0.000 0.205 54 M C -1.268 175.009 176.300 -0.038 0.000 0.452 54 M CA 0.460 55.748 55.300 -0.020 0.000 0.512 54 M CB -2.664 29.965 32.600 0.048 0.000 1.774 54 M HN 0.111 nan 8.290 nan 0.000 0.874 55 S N 0.419 115.931 115.700 -0.315 0.000 2.795 55 S HA 1.077 5.548 4.470 0.002 0.000 0.308 55 S C -0.317 174.104 174.600 -0.299 0.000 1.098 55 S CA -0.339 57.715 58.200 -0.243 0.000 0.934 55 S CB 1.423 64.409 63.200 -0.357 0.000 1.300 55 S HN 0.986 nan 8.310 nan 0.000 0.566 56 F N -0.629 119.219 119.950 -0.170 0.000 2.650 56 F HA 0.877 5.405 4.527 0.001 0.000 0.320 56 F C -0.131 175.759 175.800 0.149 0.000 1.091 56 F CA -1.015 56.909 58.000 -0.126 0.000 0.962 56 F CB 1.066 39.731 39.000 -0.558 0.000 1.363 56 F HN 0.760 nan 8.300 nan 0.000 0.482 57 S N 0.042 115.910 115.700 0.281 0.000 2.745 57 S HA 0.396 4.867 4.470 0.002 0.000 0.292 57 S C 0.576 175.142 174.600 -0.058 0.000 1.133 57 S CA -0.765 57.468 58.200 0.055 0.000 0.998 57 S CB 1.606 64.781 63.200 -0.041 0.000 1.087 57 S HN 0.804 nan 8.310 nan 0.000 0.551 58 K N 0.432 120.712 120.400 -0.200 0.000 2.360 58 K HA -0.112 4.209 4.320 0.002 0.000 0.201 58 K C 1.011 177.282 176.600 -0.549 0.000 1.046 58 K CA 1.484 57.541 56.287 -0.384 0.000 0.940 58 K CB -0.316 32.013 32.500 -0.284 0.000 0.748 58 K HN 0.789 nan 8.250 nan 0.000 0.465 59 D N -1.624 118.583 120.400 -0.321 0.000 2.328 59 D HA -0.148 4.494 4.640 0.002 0.000 0.226 59 D C 0.034 176.266 176.300 -0.114 0.000 1.066 59 D CA 0.098 53.953 54.000 -0.241 0.000 0.861 59 D CB -0.219 40.525 40.800 -0.093 0.000 0.912 59 D HN 0.341 nan 8.370 nan 0.000 0.521 60 W N 0.138 121.404 121.300 -0.056 0.000 1.277 60 W HA -0.284 4.375 4.660 -0.002 0.000 0.236 60 W C 0.746 176.978 176.519 -0.477 0.000 0.973 60 W CA 0.452 57.630 57.345 -0.278 0.000 0.390 60 W CB -2.102 27.171 29.460 -0.311 0.000 1.977 60 W HN 0.192 nan 8.180 nan 0.000 1.223 61 S N 1.103 116.745 115.700 -0.096 0.000 2.576 61 S HA 0.555 5.026 4.470 0.002 0.000 0.276 61 S C -0.184 174.242 174.600 -0.289 0.000 1.339 61 S CA -0.484 57.617 58.200 -0.165 0.000 1.039 61 S CB 0.618 63.785 63.200 -0.055 0.000 0.902 61 S HN 0.084 nan 8.310 nan 0.000 0.516 62 F N 2.430 122.189 119.950 -0.317 0.000 2.375 62 F HA 0.503 5.032 4.527 0.004 0.000 0.333 62 F C 0.207 175.636 175.800 -0.618 0.000 1.104 62 F CA -0.515 57.169 58.000 -0.526 0.000 1.149 62 F CB 0.900 39.423 39.000 -0.794 0.000 1.190 62 F HN 0.728 nan 8.300 nan 0.000 0.533 63 Y N 1.180 121.424 120.300 -0.093 0.000 2.512 63 Y HA 0.857 5.408 4.550 0.002 0.000 0.348 63 Y C -1.448 174.588 175.900 0.227 0.000 0.990 63 Y CA -1.813 56.298 58.100 0.018 0.000 1.033 63 Y CB 1.335 39.782 38.460 -0.022 0.000 1.259 63 Y HN 0.596 nan 8.280 nan 0.000 0.461 64 I N 2.635 123.427 120.570 0.370 0.000 3.102 64 I HA 0.549 4.721 4.170 0.002 0.000 0.310 64 I C -2.130 174.221 176.117 0.390 0.000 1.246 64 I CA -1.298 60.184 61.300 0.304 0.000 0.979 64 I CB 2.509 40.649 38.000 0.233 0.000 1.267 64 I HN 0.771 nan 8.210 nan 0.000 0.451 65 L N 5.166 126.590 121.223 0.335 0.000 2.376 65 L HA 0.844 5.186 4.340 0.002 0.000 0.275 65 L C -0.745 176.241 176.870 0.194 0.000 0.987 65 L CA -0.126 54.903 54.840 0.315 0.000 0.828 65 L CB 1.352 43.579 42.059 0.280 0.000 1.249 65 L HN 0.613 nan 8.230 nan 0.000 0.409 66 A N 3.624 126.512 122.820 0.114 0.000 2.312 66 A HA 0.853 5.174 4.320 0.002 0.000 0.328 66 A C -1.232 176.370 177.584 0.031 0.000 1.158 66 A CA -0.138 51.913 52.037 0.022 0.000 0.821 66 A CB 0.523 19.495 19.000 -0.046 0.000 1.170 66 A HN 1.048 nan 8.150 nan 0.000 0.490 67 H N -1.782 117.228 119.070 -0.100 0.000 3.094 67 H HA 0.795 5.352 4.556 0.002 0.000 0.346 67 H C -0.895 174.369 175.328 -0.107 0.000 1.238 67 H CA -0.023 55.943 56.048 -0.135 0.000 1.209 67 H CB 1.295 30.984 29.762 -0.122 0.000 1.911 67 H HN 0.706 nan 8.280 nan 0.000 0.540 68 T N 0.642 115.157 114.554 -0.066 0.000 2.802 68 T HA 0.270 4.621 4.350 0.002 0.000 0.311 68 T C -1.386 173.329 174.700 0.025 0.000 1.405 68 T CA -0.873 61.191 62.100 -0.061 0.000 1.016 68 T CB 1.626 70.434 68.868 -0.100 0.000 1.352 68 T HN 0.725 nan 8.240 nan 0.000 0.498 69 E N 1.526 121.765 120.200 0.065 0.000 2.331 69 E HA 0.565 4.917 4.350 0.002 0.000 0.272 69 E C -0.974 175.745 176.600 0.199 0.000 1.036 69 E CA -0.409 56.065 56.400 0.123 0.000 0.864 69 E CB 1.036 30.783 29.700 0.079 0.000 1.035 69 E HN 0.457 nan 8.360 nan 0.000 0.408 70 F N -1.535 118.359 119.950 -0.092 0.000 2.665 70 F HA 0.321 4.849 4.527 0.002 0.000 0.308 70 F C -1.251 174.492 175.800 -0.094 0.000 1.112 70 F CA -1.049 56.883 58.000 -0.113 0.000 0.972 70 F CB 1.138 39.985 39.000 -0.255 0.000 1.295 70 F HN 0.065 nan 8.300 nan 0.000 0.440 71 T N 5.254 119.653 114.554 -0.258 0.000 3.029 71 T HA 0.382 4.733 4.350 0.002 0.000 0.346 71 T C -2.701 171.813 174.700 -0.309 0.000 1.211 71 T CA -1.159 60.743 62.100 -0.329 0.000 1.009 71 T CB 0.392 69.201 68.868 -0.099 0.000 1.084 71 T HN 0.403 nan 8.240 nan 0.000 0.536 72 P HA 0.111 nan 4.420 nan 0.000 0.264 72 P C 0.009 177.380 177.300 0.119 0.000 1.183 72 P CA 0.066 63.069 63.100 -0.163 0.000 0.763 72 P CB 0.431 32.047 31.700 -0.142 0.000 0.807 73 T N -1.702 113.050 114.554 0.329 0.000 2.901 73 T HA 0.360 4.712 4.350 0.002 0.000 0.293 73 T C 0.417 175.280 174.700 0.272 0.000 1.084 73 T CA -0.813 61.426 62.100 0.232 0.000 1.008 73 T CB 1.735 70.713 68.868 0.185 0.000 1.170 73 T HN 0.323 nan 8.240 nan 0.000 0.509 74 E N 0.320 120.619 120.200 0.165 0.000 2.419 74 E HA 0.083 4.434 4.350 0.002 0.000 0.190 74 E C 1.138 177.793 176.600 0.092 0.000 1.040 74 E CA 0.193 56.671 56.400 0.130 0.000 0.900 74 E CB 0.183 29.930 29.700 0.079 0.000 1.054 74 E HN 0.851 nan 8.360 nan 0.000 0.462 75 T N -2.122 112.488 114.554 0.094 0.000 3.060 75 T HA 0.042 4.393 4.350 0.002 0.000 0.249 75 T C 0.298 175.021 174.700 0.039 0.000 1.079 75 T CA -0.123 62.011 62.100 0.056 0.000 1.013 75 T CB 0.285 69.181 68.868 0.047 0.000 0.975 75 T HN -0.157 nan 8.240 nan 0.000 0.518 76 D N 1.833 122.265 120.400 0.053 0.000 2.490 76 D HA 0.430 5.071 4.640 0.002 0.000 0.232 76 D C -0.370 175.889 176.300 -0.070 0.000 1.053 76 D CA -0.316 53.653 54.000 -0.052 0.000 0.914 76 D CB 2.004 42.717 40.800 -0.146 0.000 1.431 76 D HN 0.356 nan 8.370 nan 0.000 0.483 77 T N -1.573 112.896 114.554 -0.141 0.000 2.907 77 T HA 0.652 5.004 4.350 0.002 0.000 0.284 77 T C -0.785 173.776 174.700 -0.231 0.000 1.004 77 T CA -0.461 61.627 62.100 -0.020 0.000 1.063 77 T CB 0.549 69.477 68.868 0.101 0.000 0.992 77 T HN 0.236 nan 8.240 nan 0.000 0.483 78 Y N 0.616 121.124 120.300 0.346 0.000 2.391 78 Y HA 0.694 5.245 4.550 0.002 0.000 0.341 78 Y C 0.303 176.304 175.900 0.169 0.000 0.965 78 Y CA -0.943 57.288 58.100 0.218 0.000 1.067 78 Y CB 2.256 40.815 38.460 0.166 0.000 1.199 78 Y HN 1.177 nan 8.280 nan 0.000 0.450 79 A N 1.107 123.980 122.820 0.088 0.000 2.564 79 A HA 0.775 5.096 4.320 0.002 0.000 0.288 79 A C -1.716 175.782 177.584 -0.144 0.000 1.164 79 A CA -0.760 51.189 52.037 -0.147 0.000 0.712 79 A CB 1.323 19.913 19.000 -0.683 0.000 1.303 79 A HN 0.815 nan 8.150 nan 0.000 0.418 80 c N 0.100 118.600 118.600 -0.166 0.000 2.417 80 c HA 0.900 5.471 4.570 0.002 0.000 0.324 80 c C -0.145 173.860 174.090 -0.141 0.000 1.240 80 c CA -0.439 55.811 56.329 -0.130 0.000 1.632 80 c CB 0.828 43.284 42.510 -0.090 0.000 2.241 80 c HN 0.981 nan 8.230 nan 0.000 0.499 81 R N 4.051 124.479 120.500 -0.119 0.000 2.532 81 R HA 0.791 5.133 4.340 0.002 0.000 0.297 81 R C -1.976 174.269 176.300 -0.091 0.000 0.984 81 R CA -0.307 55.731 56.100 -0.104 0.000 0.884 81 R CB 1.466 31.707 30.300 -0.099 0.000 1.182 81 R HN 0.589 nan 8.270 nan 0.000 0.442 82 V N 4.014 123.879 119.914 -0.082 0.000 2.604 82 V HA 0.517 4.639 4.120 0.002 0.000 0.305 82 V C -0.888 175.163 176.094 -0.071 0.000 1.043 82 V CA -0.795 61.448 62.300 -0.096 0.000 0.888 82 V CB 1.750 33.505 31.823 -0.113 0.000 0.995 82 V HN 0.750 nan 8.190 nan 0.000 0.429 83 K N 3.705 124.058 120.400 -0.079 0.000 2.426 83 K HA 0.622 4.944 4.320 0.002 0.000 0.254 83 K C -1.123 175.469 176.600 -0.013 0.000 0.936 83 K CA -0.354 55.910 56.287 -0.040 0.000 0.801 83 K CB 1.060 33.535 32.500 -0.041 0.000 1.139 83 K HN 0.863 nan 8.250 nan 0.000 0.424 84 H N 3.580 122.590 119.070 -0.099 0.000 3.099 84 H HA 0.169 4.726 4.556 0.002 0.000 0.342 84 H C -0.561 174.752 175.328 -0.026 0.000 1.054 84 H CA -0.376 55.614 56.048 -0.097 0.000 1.328 84 H CB 1.746 31.412 29.762 -0.160 0.000 1.876 84 H HN 0.778 nan 8.280 nan 0.000 0.495 85 D N 2.315 122.426 120.400 -0.481 0.000 2.244 85 D HA -0.207 4.434 4.640 0.002 0.000 0.197 85 D C 1.826 178.043 176.300 -0.137 0.000 1.006 85 D CA 2.119 55.950 54.000 -0.281 0.000 0.888 85 D CB -0.023 40.603 40.800 -0.290 0.000 0.912 85 D HN 0.594 nan 8.370 nan 0.000 0.452 86 S N -1.049 114.619 115.700 -0.053 0.000 2.555 86 S HA -0.016 4.455 4.470 0.002 0.000 0.230 86 S C 0.916 175.584 174.600 0.114 0.000 0.978 86 S CA 0.092 58.371 58.200 0.133 0.000 0.934 86 S CB -0.020 63.367 63.200 0.311 0.000 0.766 86 S HN 0.130 nan 8.310 nan 0.000 0.533 87 M N 0.526 120.182 119.600 0.094 0.000 2.321 87 M HA 0.592 5.074 4.480 0.002 0.000 0.315 87 M C 1.016 177.337 176.300 0.034 0.000 1.052 87 M CA -0.400 54.940 55.300 0.067 0.000 0.936 87 M CB 2.125 34.769 32.600 0.073 0.000 1.639 87 M HN 0.086 nan 8.290 nan 0.000 0.433 88 A N 2.024 124.860 122.820 0.027 0.000 1.865 88 A HA -0.016 4.305 4.320 0.002 0.000 0.217 88 A C 0.695 178.286 177.584 0.012 0.000 1.191 88 A CA 1.466 53.512 52.037 0.015 0.000 0.623 88 A CB 0.013 19.023 19.000 0.016 0.000 0.826 88 A HN 0.762 nan 8.150 nan 0.000 0.444 89 E N -0.452 119.757 120.200 0.016 0.000 2.227 89 E HA 0.458 4.809 4.350 0.002 0.000 0.268 89 E C -2.723 173.884 176.600 0.011 0.000 0.907 89 E CA -2.378 54.029 56.400 0.012 0.000 0.786 89 E CB 0.764 30.473 29.700 0.014 0.000 1.191 89 E HN 0.078 nan 8.360 nan 0.000 0.411 90 P HA -0.026 nan 4.420 nan 0.000 0.266 90 P C -0.428 176.870 177.300 -0.004 0.000 1.193 90 P CA 0.193 63.289 63.100 -0.007 0.000 0.770 90 P CB 0.450 32.139 31.700 -0.017 0.000 0.836 91 K N 1.276 121.669 120.400 -0.012 0.000 2.164 91 K HA 0.593 4.914 4.320 0.002 0.000 0.258 91 K C -0.987 175.593 176.600 -0.032 0.000 0.951 91 K CA -0.273 56.010 56.287 -0.008 0.000 0.844 91 K CB 0.749 33.248 32.500 -0.002 0.000 1.099 91 K HN 0.313 nan 8.250 nan 0.000 0.435 92 T N 2.861 117.398 114.554 -0.029 0.000 2.890 92 T HA 0.415 4.766 4.350 0.002 0.000 0.295 92 T C -1.269 173.380 174.700 -0.084 0.000 0.993 92 T CA -0.676 61.364 62.100 -0.100 0.000 0.979 92 T CB 1.032 69.821 68.868 -0.132 0.000 0.967 92 T HN 0.260 nan 8.240 nan 0.000 0.441 93 V N 3.964 123.814 119.914 -0.105 0.000 2.459 93 V HA 0.500 4.621 4.120 0.002 0.000 0.295 93 V C -0.925 175.137 176.094 -0.053 0.000 1.029 93 V CA -0.971 61.328 62.300 -0.001 0.000 0.874 93 V CB 1.144 33.000 31.823 0.055 0.000 0.985 93 V HN 0.788 nan 8.190 nan 0.000 0.438 94 Y N 1.748 122.115 120.300 0.113 0.000 2.376 94 Y HA 0.378 4.930 4.550 0.002 0.000 0.325 94 Y C -0.074 175.964 175.900 0.230 0.000 1.199 94 Y CA -0.191 58.001 58.100 0.152 0.000 1.206 94 Y CB 1.302 39.827 38.460 0.108 0.000 1.229 94 Y HN 0.753 nan 8.280 nan 0.000 0.480 95 W N 5.042 126.492 121.300 0.249 0.000 2.304 95 W HA 0.177 4.838 4.660 0.002 0.000 0.313 95 W C -0.696 175.939 176.519 0.194 0.000 1.323 95 W CA -0.835 56.623 57.345 0.187 0.000 1.223 95 W CB 0.396 29.955 29.460 0.165 0.000 1.237 95 W HN 0.373 nan 8.180 nan 0.000 0.535 96 D N 6.337 126.621 120.400 -0.192 0.000 2.414 96 D HA 0.124 4.766 4.640 0.002 0.000 0.232 96 D C 1.316 177.213 176.300 -0.672 0.000 1.070 96 D CA -0.415 53.356 54.000 -0.383 0.000 0.839 96 D CB 1.054 41.787 40.800 -0.111 0.000 1.079 96 D HN 0.683 nan 8.370 nan 0.000 0.521 97 R N 2.351 122.240 120.500 -1.018 0.000 2.200 97 R HA -0.130 4.211 4.340 0.002 0.000 0.234 97 R C 0.823 177.002 176.300 -0.201 0.000 1.127 97 R CA 0.776 56.403 56.100 -0.788 0.000 0.989 97 R CB 0.012 29.879 30.300 -0.722 0.000 0.869 97 R HN 0.152 nan 8.270 nan 0.000 0.459 98 D N 0.068 120.372 120.400 -0.161 0.000 2.328 98 D HA 0.155 4.797 4.640 0.002 0.000 0.226 98 D C 0.090 176.387 176.300 -0.004 0.000 1.066 98 D CA 0.319 54.289 54.000 -0.051 0.000 0.861 98 D CB 0.327 41.096 40.800 -0.052 0.000 0.912 98 D HN 0.241 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.612 119.600 0.019 0.000 2.572 99 M HA 0.000 4.481 4.480 0.002 0.000 0.227 99 M CA 0.000 55.342 55.300 0.070 0.000 0.988 99 M CB 0.000 32.631 32.600 0.052 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411