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 2ve6_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP KTVYWDRDM 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 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 2 Q N 2.289 122.151 119.800 0.103 0.000 2.315 2 Q HA 0.610 4.951 4.340 0.000 0.000 0.273 2 Q C -1.391 174.713 176.000 0.174 0.000 1.053 2 Q CA -0.510 55.388 55.803 0.158 0.000 0.817 2 Q CB 3.430 32.226 28.738 0.096 0.000 1.326 2 Q HN 0.582 nan 8.270 nan 0.000 0.423 3 K N 1.506 122.067 120.400 0.269 0.000 2.565 3 K HA 0.323 4.644 4.320 0.000 0.000 0.249 3 K C -0.626 176.168 176.600 0.323 0.000 0.958 3 K CA -0.454 55.987 56.287 0.256 0.000 0.806 3 K CB 1.998 34.650 32.500 0.253 0.000 1.194 3 K HN 0.736 nan 8.250 nan 0.000 0.434 4 T N 0.589 115.286 114.554 0.238 0.000 2.884 4 T HA 0.281 4.631 4.350 0.000 0.000 0.298 4 T C -2.035 172.795 174.700 0.217 0.000 0.998 4 T CA -1.436 60.805 62.100 0.235 0.000 1.124 4 T CB 0.545 69.504 68.868 0.151 0.000 0.931 4 T HN 0.238 nan 8.240 nan 0.000 0.531 5 P HA 0.177 nan 4.420 nan 0.000 0.275 5 P C -0.760 176.614 177.300 0.123 0.000 1.227 5 P CA -0.482 62.715 63.100 0.163 0.000 0.781 5 P CB 0.626 32.292 31.700 -0.057 0.000 0.906 6 Q N 2.700 122.584 119.800 0.139 0.000 2.390 6 Q HA 0.415 4.755 4.340 0.000 0.000 0.249 6 Q C 0.147 176.207 176.000 0.100 0.000 0.996 6 Q CA -0.281 55.586 55.803 0.108 0.000 0.899 6 Q CB 0.805 29.605 28.738 0.103 0.000 1.216 6 Q HN 0.500 nan 8.270 nan 0.000 0.465 7 I N 1.939 122.565 120.570 0.095 0.000 2.428 7 I HA 0.270 4.440 4.170 0.000 0.000 0.296 7 I C 0.209 176.422 176.117 0.161 0.000 0.985 7 I CA -0.496 60.864 61.300 0.101 0.000 1.260 7 I CB 1.051 39.089 38.000 0.063 0.000 1.389 7 I HN 0.287 nan 8.210 nan 0.000 0.484 8 Q N 4.853 124.792 119.800 0.233 0.000 2.274 8 Q HA 0.481 4.821 4.340 0.000 0.000 0.268 8 Q C -1.497 174.718 176.000 0.359 0.000 1.015 8 Q CA -0.618 55.386 55.803 0.335 0.000 0.775 8 Q CB 3.236 32.233 28.738 0.432 0.000 1.256 8 Q HN 0.413 nan 8.270 nan 0.000 0.442 9 V N 3.868 123.973 119.914 0.319 0.000 2.398 9 V HA 0.626 4.747 4.120 0.000 0.000 0.286 9 V C -0.956 175.397 176.094 0.431 0.000 1.026 9 V CA -0.589 61.837 62.300 0.209 0.000 0.868 9 V CB 0.138 32.085 31.823 0.207 0.000 0.982 9 V HN 0.718 nan 8.190 nan 0.000 0.443 10 Y N 1.687 122.096 120.300 0.182 0.000 2.604 10 Y HA 0.723 5.273 4.550 0.000 0.000 0.331 10 Y C -0.200 175.756 175.900 0.094 0.000 1.158 10 Y CA -1.198 57.071 58.100 0.282 0.000 1.056 10 Y CB 0.882 39.460 38.460 0.197 0.000 1.330 10 Y HN 0.563 nan 8.280 nan 0.000 0.457 11 S N 1.810 117.749 115.700 0.400 0.000 2.652 11 S HA 0.418 4.888 4.470 0.000 0.000 0.270 11 S C 0.867 175.590 174.600 0.204 0.000 1.243 11 S CA -0.396 57.923 58.200 0.198 0.000 0.999 11 S CB 2.080 65.494 63.200 0.357 0.000 0.973 11 S HN 1.034 nan 8.310 nan 0.000 0.544 12 R N 0.688 121.217 120.500 0.049 0.000 2.056 12 R HA -0.018 4.322 4.340 0.000 0.000 0.227 12 R C 0.346 176.537 176.300 -0.182 0.000 1.149 12 R CA 0.950 56.986 56.100 -0.108 0.000 0.937 12 R CB -0.406 29.727 30.300 -0.277 0.000 0.835 12 R HN 0.805 nan 8.270 nan 0.000 0.430 13 H N 0.253 119.360 119.070 0.061 0.000 2.499 13 H HA 0.283 4.839 4.556 0.000 0.000 0.352 13 H C -2.163 173.216 175.328 0.085 0.000 1.237 13 H CA -2.462 53.616 56.048 0.048 0.000 1.343 13 H CB 0.513 30.282 29.762 0.011 0.000 1.578 13 H HN 0.159 nan 8.280 nan 0.000 0.577 14 P HA 0.020 nan 4.420 nan 0.000 0.263 14 P C -2.327 175.065 177.300 0.153 0.000 1.195 14 P CA -0.808 62.385 63.100 0.154 0.000 0.762 14 P CB -0.230 31.530 31.700 0.100 0.000 0.799 15 P HA 0.170 nan 4.420 nan 0.000 0.276 15 P C -0.612 176.748 177.300 0.100 0.000 1.243 15 P CA 0.220 63.439 63.100 0.198 0.000 0.768 15 P CB 0.967 32.906 31.700 0.399 0.000 0.856 16 E N 2.241 122.469 120.200 0.046 0.000 2.234 16 E HA 0.252 4.602 4.350 0.000 0.000 0.266 16 E C -0.387 176.218 176.600 0.008 0.000 0.877 16 E CA -0.952 55.461 56.400 0.021 0.000 0.758 16 E CB 1.303 31.003 29.700 0.000 0.000 1.170 16 E HN 0.365 nan 8.360 nan 0.000 0.415 17 N N 1.476 120.191 118.700 0.024 0.000 2.440 17 N HA 0.075 4.815 4.740 0.000 0.000 0.265 17 N C 0.857 176.372 175.510 0.007 0.000 1.239 17 N CA 1.198 54.266 53.050 0.030 0.000 0.909 17 N CB 1.256 39.770 38.487 0.045 0.000 1.066 17 N HN 0.933 nan 8.380 nan 0.000 0.474 18 G N 2.178 110.977 108.800 -0.003 0.000 2.308 18 G HA2 -0.247 3.713 3.960 0.000 0.000 0.221 18 G HA3 -0.247 3.713 3.960 0.000 0.000 0.221 18 G C -0.047 174.829 174.900 -0.042 0.000 1.032 18 G CA -0.333 44.760 45.100 -0.012 0.000 0.623 18 G HN 0.512 nan 8.290 nan 0.000 0.506 19 K N 2.077 122.439 120.400 -0.063 0.000 2.276 19 K HA 0.435 4.755 4.320 0.000 0.000 0.283 19 K C -2.473 174.046 176.600 -0.134 0.000 1.044 19 K CA -1.559 54.677 56.287 -0.085 0.000 0.944 19 K CB 1.249 33.699 32.500 -0.083 0.000 1.012 19 K HN 0.116 nan 8.250 nan 0.000 0.472 20 P HA 0.026 nan 4.420 nan 0.000 0.267 20 P C -0.429 176.781 177.300 -0.150 0.000 1.200 20 P CA 0.063 63.084 63.100 -0.132 0.000 0.772 20 P CB 0.553 32.211 31.700 -0.070 0.000 0.855 21 N N 1.017 119.605 118.700 -0.187 0.000 3.449 21 N HA 0.495 5.236 4.740 0.000 0.000 0.312 21 N C -1.773 173.732 175.510 -0.009 0.000 1.582 21 N CA -0.418 52.565 53.050 -0.112 0.000 0.850 21 N CB 1.146 39.441 38.487 -0.318 0.000 1.822 21 N HN 0.148 nan 8.380 nan 0.000 0.577 22 I N 1.880 122.498 120.570 0.080 0.000 2.548 22 I HA 0.267 4.437 4.170 0.000 0.000 0.287 22 I C -0.743 175.452 176.117 0.130 0.000 1.103 22 I CA -0.716 60.673 61.300 0.149 0.000 1.049 22 I CB 2.297 40.345 38.000 0.080 0.000 1.232 22 I HN 0.365 nan 8.210 nan 0.000 0.429 23 L N 7.442 128.682 121.223 0.029 0.000 2.417 23 L HA 0.416 4.756 4.340 0.000 0.000 0.268 23 L C -0.472 176.207 176.870 -0.317 0.000 1.158 23 L CA 0.402 55.008 54.840 -0.392 0.000 0.819 23 L CB 0.402 41.843 42.059 -1.030 0.000 1.112 23 L HN 0.497 nan 8.230 nan 0.000 0.458 24 N N 2.880 121.300 118.700 -0.467 0.000 2.296 24 N HA 0.291 5.031 4.740 0.000 0.000 0.294 24 N C -1.589 173.611 175.510 -0.517 0.000 1.033 24 N CA -0.342 52.410 53.050 -0.497 0.000 0.839 24 N CB 1.764 39.784 38.487 -0.777 0.000 1.395 24 N HN 0.574 nan 8.380 nan 0.000 0.479 25 c N 3.558 122.018 118.600 -0.234 0.000 2.271 25 c HA 0.424 4.994 4.570 0.000 0.000 0.323 25 c C -0.807 173.332 174.090 0.083 0.000 1.245 25 c CA -0.595 55.676 56.329 -0.096 0.000 1.548 25 c CB -1.339 41.123 42.510 -0.079 0.000 2.214 25 c HN 0.673 nan 8.230 nan 0.000 0.477 26 Y N 6.077 126.394 120.300 0.028 0.000 2.721 26 Y HA 0.533 5.084 4.550 0.000 0.000 0.328 26 Y C -0.235 175.771 175.900 0.177 0.000 1.003 26 Y CA -0.485 57.708 58.100 0.155 0.000 1.275 26 Y CB 0.711 39.359 38.460 0.314 0.000 1.097 26 Y HN 0.522 nan 8.280 nan 0.000 0.514 27 V N 5.734 125.638 119.914 -0.016 0.000 2.461 27 V HA 0.501 4.621 4.120 0.000 0.000 0.275 27 V C 0.236 176.372 176.094 0.071 0.000 1.047 27 V CA 0.134 62.435 62.300 0.002 0.000 0.955 27 V CB 0.971 32.750 31.823 -0.074 0.000 0.988 27 V HN 0.830 nan 8.190 nan 0.000 0.471 28 T N 1.115 115.750 114.554 0.135 0.000 2.841 28 T HA 0.549 4.899 4.350 0.000 0.000 0.296 28 T C -0.556 174.282 174.700 0.230 0.000 1.166 28 T CA -0.805 61.365 62.100 0.118 0.000 1.007 28 T CB 1.648 70.433 68.868 -0.140 0.000 1.253 28 T HN 0.573 nan 8.240 nan 0.000 0.511 29 Q N 0.335 120.179 119.800 0.074 0.000 2.459 29 Q HA -0.135 4.205 4.340 0.000 0.000 0.322 29 Q C -0.990 175.129 176.000 0.199 0.000 1.427 29 Q CA 0.590 56.444 55.803 0.084 0.000 0.861 29 Q CB -2.141 26.655 28.738 0.096 0.000 1.137 29 Q HN 0.687 nan 8.270 nan 0.000 0.394 30 F N -2.711 117.324 119.950 0.142 0.000 2.613 30 F HA 0.888 5.415 4.527 0.000 0.000 0.314 30 F C -0.433 175.563 175.800 0.328 0.000 1.075 30 F CA -1.200 56.886 58.000 0.144 0.000 0.945 30 F CB 1.865 40.802 39.000 -0.106 0.000 1.310 30 F HN 0.088 nan 8.300 nan 0.000 0.467 31 H N 1.190 120.549 119.070 0.482 0.000 3.151 31 H HA 0.333 4.889 4.556 0.000 0.000 0.333 31 H C -3.293 172.319 175.328 0.472 0.000 1.093 31 H CA -1.462 54.859 56.048 0.454 0.000 1.342 31 H CB 3.093 33.034 29.762 0.299 0.000 1.983 31 H HN 0.553 nan 8.280 nan 0.000 0.503 32 P HA 0.130 nan 4.420 nan 0.000 0.274 32 P C -2.220 175.049 177.300 -0.051 0.000 1.260 32 P CA -1.086 61.864 63.100 -0.249 0.000 0.793 32 P CB 0.646 32.302 31.700 -0.073 0.000 1.048 33 P HA -0.069 nan 4.420 nan 0.000 0.229 33 P C 0.456 177.664 177.300 -0.154 0.000 1.160 33 P CA 1.024 63.739 63.100 -0.641 0.000 0.777 33 P CB -0.322 30.481 31.700 -1.495 0.000 0.814 34 H N 0.614 119.609 119.070 -0.126 0.000 2.929 34 H HA 0.427 4.983 4.556 0.000 0.000 0.317 34 H C -0.351 174.967 175.328 -0.017 0.000 1.031 34 H CA 0.348 56.359 56.048 -0.063 0.000 1.466 34 H CB -0.220 29.517 29.762 -0.042 0.000 1.482 34 H HN -0.042 nan 8.280 nan 0.000 0.561 35 I N 4.142 124.394 120.570 -0.530 0.000 2.753 35 I HA 0.161 4.331 4.170 0.000 0.000 0.291 35 I C -1.422 174.445 176.117 -0.418 0.000 1.425 35 I CA -0.612 60.444 61.300 -0.406 0.000 1.039 35 I CB 1.664 39.294 38.000 -0.617 0.000 1.349 35 I HN 0.703 nan 8.210 nan 0.000 0.430 36 E N 7.786 127.824 120.200 -0.269 0.000 2.146 36 E HA 0.543 4.893 4.350 0.000 0.000 0.282 36 E C -1.473 175.028 176.600 -0.166 0.000 0.989 36 E CA -0.541 55.743 56.400 -0.194 0.000 0.799 36 E CB 1.220 30.857 29.700 -0.106 0.000 1.088 36 E HN 0.481 nan 8.360 nan 0.000 0.397 37 I N 4.589 125.066 120.570 -0.155 0.000 2.509 37 I HA 0.255 4.425 4.170 0.000 0.000 0.293 37 I C -0.513 175.539 176.117 -0.107 0.000 1.020 37 I CA -0.681 60.539 61.300 -0.133 0.000 1.088 37 I CB 1.776 39.697 38.000 -0.133 0.000 1.267 37 I HN 0.547 nan 8.210 nan 0.000 0.430 38 Q N 6.502 126.242 119.800 -0.101 0.000 2.340 38 Q HA 0.650 4.990 4.340 0.000 0.000 0.276 38 Q C -1.928 174.009 176.000 -0.105 0.000 1.048 38 Q CA -1.035 54.711 55.803 -0.095 0.000 0.832 38 Q CB 2.890 31.579 28.738 -0.082 0.000 1.373 38 Q HN 0.565 nan 8.270 nan 0.000 0.409 39 M N 2.422 121.957 119.600 -0.109 0.000 2.472 39 M HA 0.549 5.029 4.480 0.000 0.000 0.331 39 M C -1.230 175.007 176.300 -0.105 0.000 1.170 39 M CA -0.929 54.298 55.300 -0.122 0.000 1.009 39 M CB 1.486 34.000 32.600 -0.144 0.000 1.672 39 M HN 0.528 nan 8.290 nan 0.000 0.453 40 L N 2.515 123.670 121.223 -0.113 0.000 2.385 40 L HA 0.512 4.852 4.340 0.000 0.000 0.273 40 L C -0.426 176.374 176.870 -0.118 0.000 0.990 40 L CA -0.285 54.489 54.840 -0.110 0.000 0.821 40 L CB 1.882 43.856 42.059 -0.142 0.000 1.279 40 L HN 0.564 nan 8.230 nan 0.000 0.412 41 K N 3.261 123.575 120.400 -0.143 0.000 2.389 41 K HA 0.338 4.658 4.320 0.000 0.000 0.261 41 K C -0.348 176.116 176.600 -0.227 0.000 1.014 41 K CA -0.321 55.773 56.287 -0.323 0.000 0.920 41 K CB 0.363 32.727 32.500 -0.227 0.000 1.149 41 K HN 0.643 nan 8.250 nan 0.000 0.444 42 N N 3.300 121.869 118.700 -0.217 0.000 2.725 42 N HA -0.234 4.506 4.740 0.000 0.000 0.249 42 N C 0.621 176.113 175.510 -0.030 0.000 1.103 42 N CA 1.500 54.500 53.050 -0.083 0.000 0.707 42 N CB -1.332 37.103 38.487 -0.088 0.000 1.043 42 N HN 1.086 nan 8.380 nan 0.000 0.553 43 G N -0.745 108.039 108.800 -0.027 0.000 2.317 43 G HA2 -0.371 3.589 3.960 0.000 0.000 0.227 43 G HA3 -0.371 3.589 3.960 0.000 0.000 0.227 43 G C 0.016 174.894 174.900 -0.037 0.000 1.042 43 G CA 0.616 45.707 45.100 -0.015 0.000 0.623 43 G HN 0.701 nan 8.290 nan 0.000 0.509 44 K N 1.700 122.073 120.400 -0.046 0.000 2.298 44 K HA 0.493 4.813 4.320 0.000 0.000 0.280 44 K C 0.587 177.157 176.600 -0.051 0.000 1.032 44 K CA -0.425 55.837 56.287 -0.042 0.000 0.958 44 K CB 0.581 33.060 32.500 -0.035 0.000 0.978 44 K HN 0.286 nan 8.250 nan 0.000 0.472 45 K N 3.369 123.743 120.400 -0.044 0.000 2.168 45 K HA 0.096 4.416 4.320 0.000 0.000 0.258 45 K C -0.046 176.529 176.600 -0.041 0.000 1.010 45 K CA -0.679 55.578 56.287 -0.049 0.000 0.929 45 K CB 0.494 32.967 32.500 -0.046 0.000 0.998 45 K HN 0.452 nan 8.250 nan 0.000 0.479 46 I N 4.216 124.758 120.570 -0.046 0.000 3.112 46 I HA -0.020 4.150 4.170 0.000 0.000 0.284 46 I C -1.558 174.537 176.117 -0.036 0.000 1.227 46 I CA -0.670 60.607 61.300 -0.038 0.000 1.369 46 I CB -0.537 37.430 38.000 -0.055 0.000 1.376 46 I HN 0.840 nan 8.210 nan 0.000 0.608 47 P HA -0.306 nan 4.420 nan 0.000 0.299 47 P C -0.572 176.703 177.300 -0.042 0.000 1.965 47 P CA 0.472 63.556 63.100 -0.027 0.000 1.762 47 P CB -0.114 31.578 31.700 -0.012 0.000 0.245 48 K N 0.591 120.966 120.400 -0.041 0.000 2.278 48 K HA 0.297 4.617 4.320 0.000 0.000 0.289 48 K C -1.030 175.512 176.600 -0.098 0.000 1.080 48 K CA -0.140 56.111 56.287 -0.060 0.000 0.934 48 K CB -0.254 32.218 32.500 -0.045 0.000 1.093 48 K HN 0.020 nan 8.250 nan 0.000 0.459 49 V N 5.709 125.551 119.914 -0.120 0.000 2.284 49 V HA 0.142 4.262 4.120 0.000 0.000 0.274 49 V C -0.301 175.658 176.094 -0.224 0.000 1.023 49 V CA -0.761 61.433 62.300 -0.177 0.000 0.808 49 V CB 0.978 32.718 31.823 -0.139 0.000 1.035 49 V HN 0.786 nan 8.190 nan 0.000 0.445 50 E N 4.974 124.946 120.200 -0.379 0.000 2.366 50 E HA 0.501 4.851 4.350 0.000 0.000 0.266 50 E C -0.584 175.768 176.600 -0.415 0.000 1.051 50 E CA -0.155 56.003 56.400 -0.403 0.000 0.884 50 E CB 1.167 30.587 29.700 -0.467 0.000 1.006 50 E HN 0.506 nan 8.360 nan 0.000 0.417 51 M N 1.810 121.344 119.600 -0.109 0.000 2.213 51 M HA 0.144 4.624 4.480 0.000 0.000 0.286 51 M C -0.545 175.829 176.300 0.124 0.000 1.008 51 M CA -0.645 54.676 55.300 0.035 0.000 0.937 51 M CB 2.219 34.816 32.600 -0.004 0.000 1.600 51 M HN 0.334 nan 8.290 nan 0.000 0.450 52 S N 2.959 118.785 115.700 0.209 0.000 2.466 52 S HA 0.060 4.531 4.470 0.000 0.000 0.286 52 S C -0.027 174.644 174.600 0.118 0.000 1.221 52 S CA -0.227 58.069 58.200 0.160 0.000 1.091 52 S CB -0.081 63.221 63.200 0.169 0.000 0.956 52 S HN 0.589 nan 8.310 nan 0.000 0.501 53 D N 4.014 124.460 120.400 0.076 0.000 2.362 53 D HA 0.024 4.665 4.640 0.000 0.000 0.238 53 D C 0.466 176.784 176.300 0.029 0.000 1.212 53 D CA 0.342 54.369 54.000 0.046 0.000 0.902 53 D CB 0.391 41.210 40.800 0.031 0.000 1.180 53 D HN 0.570 nan 8.370 nan 0.000 0.445 54 M N 1.028 120.639 119.600 0.019 0.000 2.269 54 M HA 0.014 4.494 4.480 0.000 0.000 0.350 54 M C 0.327 176.609 176.300 -0.032 0.000 1.429 54 M CA 0.820 56.124 55.300 0.007 0.000 1.063 54 M CB 0.436 33.050 32.600 0.023 0.000 1.841 54 M HN 0.130 nan 8.290 nan 0.000 0.455 55 S N 2.292 117.823 115.700 -0.282 0.000 2.740 55 S HA 0.895 5.365 4.470 0.000 0.000 0.300 55 S C -1.085 173.160 174.600 -0.591 0.000 1.147 55 S CA -0.766 57.161 58.200 -0.455 0.000 0.871 55 S CB 1.678 64.484 63.200 -0.657 0.000 1.173 55 S HN 0.561 nan 8.310 nan 0.000 0.510 56 F N -0.941 118.728 119.950 -0.470 0.000 2.601 56 F HA 0.832 5.359 4.527 0.000 0.000 0.309 56 F C -0.252 175.554 175.800 0.012 0.000 1.089 56 F CA -0.822 56.995 58.000 -0.306 0.000 0.940 56 F CB 0.731 39.389 39.000 -0.570 0.000 1.273 56 F HN 0.398 nan 8.300 nan 0.000 0.450 57 S N 1.134 116.975 115.700 0.236 0.000 2.671 57 S HA 0.299 4.769 4.470 0.000 0.000 0.272 57 S C 0.931 175.476 174.600 -0.090 0.000 1.174 57 S CA -0.894 57.341 58.200 0.058 0.000 1.004 57 S CB 0.993 64.209 63.200 0.027 0.000 1.077 57 S HN 0.731 nan 8.310 nan 0.000 0.553 58 K N 1.099 121.383 120.400 -0.194 0.000 2.362 58 K HA -0.093 4.227 4.320 0.000 0.000 0.200 58 K C 0.723 177.014 176.600 -0.516 0.000 1.046 58 K CA 1.158 57.229 56.287 -0.360 0.000 0.952 58 K CB -0.216 32.134 32.500 -0.251 0.000 0.753 58 K HN 0.568 nan 8.250 nan 0.000 0.466 59 D N -0.894 119.326 120.400 -0.300 0.000 2.319 59 D HA -0.120 4.520 4.640 0.000 0.000 0.230 59 D C -0.232 176.009 176.300 -0.100 0.000 1.094 59 D CA -0.192 53.682 54.000 -0.211 0.000 0.856 59 D CB -0.470 40.293 40.800 -0.062 0.000 0.915 59 D HN 0.328 nan 8.370 nan 0.000 0.517 60 W N 0.628 121.911 121.300 -0.027 0.000 2.589 60 W HA -0.269 4.391 4.660 0.000 0.000 0.272 60 W C 0.211 176.518 176.519 -0.354 0.000 1.060 60 W CA 0.436 57.648 57.345 -0.220 0.000 0.533 60 W CB -2.546 26.765 29.460 -0.248 0.000 2.084 60 W HN 0.213 nan 8.180 nan 0.000 1.371 61 S N 0.230 115.896 115.700 -0.057 0.000 2.525 61 S HA 0.703 5.173 4.470 0.000 0.000 0.278 61 S C -0.253 174.199 174.600 -0.247 0.000 1.234 61 S CA -0.882 57.248 58.200 -0.117 0.000 1.058 61 S CB 0.952 64.141 63.200 -0.019 0.000 0.983 61 S HN 0.064 nan 8.310 nan 0.000 0.495 62 F N 2.435 122.173 119.950 -0.354 0.000 2.382 62 F HA 0.504 5.031 4.527 0.000 0.000 0.331 62 F C 0.323 175.648 175.800 -0.791 0.000 1.121 62 F CA -0.378 57.277 58.000 -0.575 0.000 1.183 62 F CB 0.645 39.191 39.000 -0.757 0.000 1.207 62 F HN 0.766 nan 8.300 nan 0.000 0.555 63 Y N 0.887 121.080 120.300 -0.178 0.000 2.553 63 Y HA 0.840 5.390 4.550 0.000 0.000 0.347 63 Y C -1.508 174.467 175.900 0.124 0.000 1.019 63 Y CA -1.899 56.158 58.100 -0.071 0.000 1.032 63 Y CB 1.443 39.821 38.460 -0.137 0.000 1.284 63 Y HN 0.605 nan 8.280 nan 0.000 0.466 64 I N 2.715 123.481 120.570 0.326 0.000 2.908 64 I HA 0.505 4.675 4.170 0.000 0.000 0.300 64 I C -2.271 174.013 176.117 0.279 0.000 1.385 64 I CA -1.180 60.280 61.300 0.266 0.000 1.004 64 I CB 2.396 40.522 38.000 0.210 0.000 1.309 64 I HN 0.784 nan 8.210 nan 0.000 0.449 65 L N 6.533 127.945 121.223 0.314 0.000 2.343 65 L HA 0.823 5.163 4.340 0.000 0.000 0.278 65 L C -0.717 176.297 176.870 0.240 0.000 0.996 65 L CA -0.109 54.937 54.840 0.344 0.000 0.831 65 L CB 1.362 43.650 42.059 0.382 0.000 1.232 65 L HN 0.609 nan 8.230 nan 0.000 0.413 66 A N 4.747 127.661 122.820 0.156 0.000 2.305 66 A HA 0.815 5.135 4.320 0.000 0.000 0.322 66 A C -0.972 176.665 177.584 0.090 0.000 1.187 66 A CA -0.341 51.743 52.037 0.078 0.000 0.825 66 A CB 0.405 19.392 19.000 -0.022 0.000 1.164 66 A HN 0.907 nan 8.150 nan 0.000 0.498 67 H N -0.377 118.645 119.070 -0.081 0.000 3.016 67 H HA 0.847 5.403 4.556 0.000 0.000 0.362 67 H C -1.365 173.904 175.328 -0.099 0.000 1.233 67 H CA -0.226 55.753 56.048 -0.115 0.000 1.124 67 H CB 1.511 31.218 29.762 -0.092 0.000 1.850 67 H HN 0.706 nan 8.280 nan 0.000 0.549 68 T N 0.026 114.535 114.554 -0.075 0.000 2.802 68 T HA 0.262 4.612 4.350 0.000 0.000 0.311 68 T C -1.523 173.181 174.700 0.006 0.000 1.405 68 T CA -0.711 61.335 62.100 -0.090 0.000 1.016 68 T CB 1.747 70.537 68.868 -0.130 0.000 1.352 68 T HN 0.689 nan 8.240 nan 0.000 0.498 69 E N 1.781 122.007 120.200 0.043 0.000 2.227 69 E HA 0.582 4.932 4.350 0.000 0.000 0.282 69 E C -0.947 175.772 176.600 0.198 0.000 1.015 69 E CA -0.511 55.957 56.400 0.112 0.000 0.823 69 E CB 0.849 30.589 29.700 0.068 0.000 1.081 69 E HN 0.443 nan 8.360 nan 0.000 0.396 70 F N -1.582 118.292 119.950 -0.125 0.000 2.665 70 F HA 0.386 4.913 4.527 0.000 0.000 0.308 70 F C -0.662 175.063 175.800 -0.125 0.000 1.112 70 F CA -1.472 56.442 58.000 -0.143 0.000 0.972 70 F CB 0.797 39.610 39.000 -0.312 0.000 1.295 70 F HN 0.367 nan 8.300 nan 0.000 0.440 71 T N 1.738 116.068 114.554 -0.372 0.000 4.200 71 T HA -0.050 4.300 4.350 0.000 0.000 0.353 71 T C -2.761 171.923 174.700 -0.026 0.000 0.755 71 T CA 0.216 62.262 62.100 -0.089 0.000 1.985 71 T CB -2.008 66.928 68.868 0.114 0.000 1.847 71 T HN 0.792 nan 8.240 nan 0.000 0.900 72 P HA 0.690 nan 4.420 nan 0.000 0.287 72 P C -0.058 177.353 177.300 0.185 0.000 1.270 72 P CA -0.238 62.917 63.100 0.092 0.000 0.844 72 P CB 1.640 33.323 31.700 -0.029 0.000 1.068 73 T N -2.666 112.072 114.554 0.306 0.000 2.812 73 T HA 0.314 4.664 4.350 0.000 0.000 0.294 73 T C 0.969 175.790 174.700 0.201 0.000 1.159 73 T CA -0.630 61.592 62.100 0.202 0.000 1.008 73 T CB 1.173 70.144 68.868 0.172 0.000 1.289 73 T HN 0.220 nan 8.240 nan 0.000 0.514 74 E N 0.628 120.904 120.200 0.128 0.000 2.077 74 E HA -0.120 4.231 4.350 0.000 0.000 0.193 74 E C 2.173 178.836 176.600 0.105 0.000 0.989 74 E CA 2.242 58.701 56.400 0.098 0.000 0.800 74 E CB -0.397 29.340 29.700 0.062 0.000 0.746 74 E HN 0.904 nan 8.360 nan 0.000 0.452 75 T N -1.532 113.086 114.554 0.106 0.000 3.031 75 T HA -0.001 4.350 4.350 0.000 0.000 0.254 75 T C 0.560 175.320 174.700 0.100 0.000 1.060 75 T CA -0.160 61.990 62.100 0.084 0.000 1.135 75 T CB -0.031 68.873 68.868 0.059 0.000 0.896 75 T HN -0.211 nan 8.240 nan 0.000 0.472 76 D N 3.538 124.026 120.400 0.147 0.000 2.425 76 D HA 0.307 4.947 4.640 0.000 0.000 0.247 76 D C 0.317 176.711 176.300 0.157 0.000 1.147 76 D CA 0.456 54.519 54.000 0.105 0.000 0.879 76 D CB 1.121 42.015 40.800 0.157 0.000 1.179 76 D HN 0.523 nan 8.370 nan 0.000 0.456 77 T N -0.037 114.529 114.554 0.019 0.000 2.795 77 T HA 0.565 4.915 4.350 0.000 0.000 0.282 77 T C -0.631 174.063 174.700 -0.010 0.000 0.980 77 T CA -0.723 61.473 62.100 0.160 0.000 1.012 77 T CB 0.465 69.442 68.868 0.181 0.000 0.936 77 T HN 0.140 nan 8.240 nan 0.000 0.457 78 Y N 1.105 121.593 120.300 0.314 0.000 2.468 78 Y HA 0.760 5.310 4.550 0.000 0.000 0.342 78 Y C 0.409 176.347 175.900 0.063 0.000 1.021 78 Y CA -0.784 57.385 58.100 0.115 0.000 1.079 78 Y CB 2.293 40.723 38.460 -0.049 0.000 1.226 78 Y HN 1.177 nan 8.280 nan 0.000 0.460 79 A N 0.524 123.319 122.820 -0.041 0.000 2.588 79 A HA 0.730 5.050 4.320 0.000 0.000 0.290 79 A C -1.887 175.568 177.584 -0.214 0.000 1.136 79 A CA -0.734 51.129 52.037 -0.290 0.000 0.681 79 A CB 1.323 19.743 19.000 -0.967 0.000 1.282 79 A HN 0.842 nan 8.150 nan 0.000 0.421 80 c N 0.773 119.249 118.600 -0.207 0.000 2.522 80 c HA 0.767 5.337 4.570 0.000 0.000 0.344 80 c C -0.222 173.789 174.090 -0.132 0.000 1.104 80 c CA -0.432 55.809 56.329 -0.145 0.000 1.317 80 c CB -0.060 42.389 42.510 -0.102 0.000 1.896 80 c HN 0.960 nan 8.230 nan 0.000 0.443 81 R N 4.144 124.569 120.500 -0.126 0.000 2.368 81 R HA 0.812 5.152 4.340 0.000 0.000 0.302 81 R C -1.382 174.867 176.300 -0.085 0.000 1.002 81 R CA -0.269 55.773 56.100 -0.096 0.000 0.929 81 R CB 1.258 31.505 30.300 -0.089 0.000 1.073 81 R HN 0.617 nan 8.270 nan 0.000 0.464 82 V N 4.721 124.592 119.914 -0.072 0.000 2.482 82 V HA 0.294 4.414 4.120 0.000 0.000 0.295 82 V C -0.655 175.404 176.094 -0.058 0.000 1.026 82 V CA -0.806 61.440 62.300 -0.090 0.000 0.856 82 V CB 1.613 33.367 31.823 -0.114 0.000 1.001 82 V HN 0.719 nan 8.190 nan 0.000 0.424 83 K N 3.453 123.820 120.400 -0.056 0.000 2.213 83 K HA 0.645 4.965 4.320 0.000 0.000 0.270 83 K C -1.167 175.456 176.600 0.038 0.000 1.002 83 K CA -0.478 55.803 56.287 -0.009 0.000 0.868 83 K CB 0.874 33.368 32.500 -0.010 0.000 1.093 83 K HN 0.857 nan 8.250 nan 0.000 0.454 84 H N 1.922 120.954 119.070 -0.063 0.000 2.996 84 H HA 0.375 4.931 4.556 0.000 0.000 0.368 84 H C -0.239 175.089 175.328 0.001 0.000 1.185 84 H CA -0.047 55.970 56.048 -0.051 0.000 1.160 84 H CB 2.023 31.726 29.762 -0.098 0.000 1.820 84 H HN 0.587 nan 8.280 nan 0.000 0.547 85 A N 2.426 124.948 122.820 -0.497 0.000 2.172 85 A HA -0.063 4.257 4.320 0.000 0.000 0.216 85 A C 1.994 179.365 177.584 -0.356 0.000 1.154 85 A CA 1.535 53.363 52.037 -0.349 0.000 0.701 85 A CB -0.526 18.327 19.000 -0.246 0.000 0.789 85 A HN 0.532 nan 8.150 nan 0.000 0.465 86 S N -0.716 114.660 115.700 -0.541 0.000 2.522 86 S HA 0.143 4.613 4.470 0.000 0.000 0.227 86 S C 0.821 175.398 174.600 -0.038 0.000 0.986 86 S CA 0.607 58.705 58.200 -0.169 0.000 0.929 86 S CB -0.494 62.726 63.200 0.034 0.000 0.769 86 S HN 0.635 nan 8.310 nan 0.000 0.529 87 M N -1.608 117.970 119.600 -0.037 0.000 2.644 87 M HA 0.759 5.239 4.480 0.000 0.000 0.304 87 M C 0.777 177.073 176.300 -0.006 0.000 1.215 87 M CA -0.709 54.595 55.300 0.007 0.000 0.871 87 M CB 1.559 34.183 32.600 0.040 0.000 1.740 87 M HN -0.159 nan 8.290 nan 0.000 0.464 88 A N 0.957 123.779 122.820 0.004 0.000 1.898 88 A HA -0.004 4.316 4.320 0.000 0.000 0.216 88 A C 0.631 178.216 177.584 0.002 0.000 1.181 88 A CA 1.716 53.754 52.037 0.001 0.000 0.620 88 A CB -0.383 18.620 19.000 0.006 0.000 0.819 88 A HN 0.941 nan 8.150 nan 0.000 0.442 89 E N -1.281 118.924 120.200 0.009 0.000 2.408 89 E HA 0.562 4.912 4.350 0.000 0.000 0.275 89 E C -3.171 173.437 176.600 0.012 0.000 0.935 89 E CA -2.661 53.745 56.400 0.009 0.000 0.775 89 E CB 0.693 30.399 29.700 0.010 0.000 1.277 89 E HN -0.080 nan 8.360 nan 0.000 0.455 90 P HA 0.025 nan 4.420 nan 0.000 0.264 90 P C -1.117 176.188 177.300 0.008 0.000 1.193 90 P CA -0.101 63.000 63.100 0.002 0.000 0.763 90 P CB 0.452 32.146 31.700 -0.010 0.000 0.810 91 K N 2.407 122.812 120.400 0.009 0.000 2.262 91 K HA 0.283 4.603 4.320 0.000 0.000 0.282 91 K C -0.645 175.957 176.600 0.003 0.000 1.066 91 K CA -0.291 56.007 56.287 0.019 0.000 0.901 91 K CB 0.316 32.834 32.500 0.030 0.000 1.089 91 K HN 0.366 nan 8.250 nan 0.000 0.476 92 T N 3.113 117.674 114.554 0.012 0.000 2.771 92 T HA 0.267 4.617 4.350 0.000 0.000 0.291 92 T C -0.556 174.152 174.700 0.012 0.000 0.954 92 T CA -0.631 61.449 62.100 -0.033 0.000 1.045 92 T CB 1.216 70.059 68.868 -0.042 0.000 0.917 92 T HN 0.257 nan 8.240 nan 0.000 0.484 93 V N 4.190 124.083 119.914 -0.036 0.000 2.444 93 V HA 0.370 4.491 4.120 0.000 0.000 0.294 93 V C -0.908 175.197 176.094 0.018 0.000 1.022 93 V CA -1.034 61.301 62.300 0.059 0.000 0.850 93 V CB 0.766 32.634 31.823 0.076 0.000 0.992 93 V HN 0.785 nan 8.190 nan 0.000 0.426 94 Y N 2.246 122.611 120.300 0.109 0.000 2.335 94 Y HA 0.355 4.905 4.550 0.000 0.000 0.323 94 Y C 0.075 176.114 175.900 0.232 0.000 1.224 94 Y CA -0.133 58.058 58.100 0.152 0.000 1.241 94 Y CB 1.023 39.551 38.460 0.114 0.000 1.235 94 Y HN 0.743 nan 8.280 nan 0.000 0.492 95 W N 4.431 125.865 121.300 0.224 0.000 2.304 95 W HA 0.169 4.829 4.660 0.000 0.000 0.313 95 W C -0.651 175.981 176.519 0.189 0.000 1.323 95 W CA -0.801 56.649 57.345 0.174 0.000 1.223 95 W CB 0.420 29.971 29.460 0.152 0.000 1.237 95 W HN 0.364 nan 8.180 nan 0.000 0.535 96 D N 6.217 126.516 120.400 -0.167 0.000 2.472 96 D HA 0.110 4.750 4.640 0.000 0.000 0.234 96 D C 1.455 177.393 176.300 -0.603 0.000 1.088 96 D CA -0.284 53.539 54.000 -0.295 0.000 0.882 96 D CB 0.776 41.535 40.800 -0.069 0.000 1.037 96 D HN 0.645 nan 8.370 nan 0.000 0.520 97 R N 2.318 122.273 120.500 -0.909 0.000 2.073 97 R HA -0.074 4.266 4.340 0.000 0.000 0.229 97 R C 0.485 176.594 176.300 -0.319 0.000 1.120 97 R CA 0.830 56.430 56.100 -0.834 0.000 0.967 97 R CB -0.147 29.594 30.300 -0.931 0.000 0.862 97 R HN 0.095 nan 8.270 nan 0.000 0.436 98 D N 0.806 121.067 120.400 -0.232 0.000 2.219 98 D HA -0.034 4.606 4.640 0.000 0.000 0.205 98 D C 1.140 177.393 176.300 -0.079 0.000 0.970 98 D CA 0.794 54.724 54.000 -0.117 0.000 0.851 98 D CB 0.021 40.768 40.800 -0.089 0.000 0.943 98 D HN 0.203 nan 8.370 nan 0.000 0.488 99 M N 0.000 119.548 119.600 -0.086 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 99 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411