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 2zsv_1_D DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.142 176.117 0.041 0.000 1.063 1 I CA 0.000 61.302 61.300 0.004 0.000 1.566 1 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 2 Q N 4.915 124.769 119.800 0.089 0.000 2.342 2 Q HA 0.648 4.988 4.340 -0.000 0.000 0.267 2 Q C -0.878 175.238 176.000 0.193 0.000 1.038 2 Q CA -0.983 54.926 55.803 0.178 0.000 0.832 2 Q CB 3.377 32.215 28.738 0.166 0.000 1.323 2 Q HN 0.380 nan 8.270 nan 0.000 0.448 3 K N 1.212 121.780 120.400 0.281 0.000 2.345 3 K HA 0.412 4.732 4.320 -0.000 0.000 0.255 3 K C -0.893 175.844 176.600 0.229 0.000 0.934 3 K CA -0.584 55.837 56.287 0.222 0.000 0.801 3 K CB 1.944 34.570 32.500 0.209 0.000 1.137 3 K HN 0.419 nan 8.250 nan 0.000 0.424 4 T N 4.881 119.529 114.554 0.156 0.000 2.851 4 T HA 0.166 4.516 4.350 -0.000 0.000 0.298 4 T C -2.213 172.522 174.700 0.059 0.000 0.977 4 T CA -1.254 60.914 62.100 0.112 0.000 1.126 4 T CB 0.415 69.340 68.868 0.094 0.000 0.916 4 T HN 0.356 nan 8.240 nan 0.000 0.529 5 P HA 0.103 nan 4.420 nan 0.000 0.268 5 P C -0.608 176.702 177.300 0.017 0.000 1.204 5 P CA -0.421 62.676 63.100 -0.005 0.000 0.768 5 P CB 0.625 32.196 31.700 -0.215 0.000 0.842 6 Q N 2.278 122.102 119.800 0.041 0.000 2.230 6 Q HA 0.580 4.919 4.340 -0.000 0.000 0.253 6 Q C 0.001 176.008 176.000 0.011 0.000 0.919 6 Q CA -0.506 55.312 55.803 0.025 0.000 0.908 6 Q CB 1.712 30.462 28.738 0.022 0.000 1.245 6 Q HN 0.472 nan 8.270 nan 0.000 0.437 7 I N 1.345 121.935 120.570 0.032 0.000 2.619 7 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 7 I C -0.409 175.779 176.117 0.119 0.000 1.100 7 I CA -0.578 60.755 61.300 0.054 0.000 1.043 7 I CB 2.171 40.191 38.000 0.032 0.000 1.239 7 I HN 0.271 nan 8.210 nan 0.000 0.420 8 Q N 4.718 124.646 119.800 0.212 0.000 2.356 8 Q HA 0.679 5.019 4.340 -0.000 0.000 0.270 8 Q C -1.437 174.809 176.000 0.410 0.000 1.058 8 Q CA -0.896 55.090 55.803 0.305 0.000 0.802 8 Q CB 3.609 32.534 28.738 0.313 0.000 1.303 8 Q HN 0.377 nan 8.270 nan 0.000 0.444 9 V N 3.410 123.553 119.914 0.382 0.000 2.448 9 V HA 0.645 4.764 4.120 -0.000 0.000 0.295 9 V C -1.126 175.244 176.094 0.460 0.000 1.025 9 V CA -0.688 61.776 62.300 0.273 0.000 0.859 9 V CB 0.724 32.654 31.823 0.178 0.000 0.988 9 V HN 0.780 nan 8.190 nan 0.000 0.431 10 Y N 1.514 121.857 120.300 0.072 0.000 2.638 10 Y HA 0.654 5.204 4.550 -0.000 0.000 0.334 10 Y C -0.329 175.540 175.900 -0.052 0.000 1.182 10 Y CA -1.123 57.075 58.100 0.164 0.000 1.102 10 Y CB 0.780 39.335 38.460 0.158 0.000 1.343 10 Y HN 0.573 nan 8.280 nan 0.000 0.463 11 S N 1.841 117.616 115.700 0.125 0.000 2.584 11 S HA 0.341 4.810 4.470 -0.000 0.000 0.273 11 S C 0.926 175.551 174.600 0.041 0.000 1.311 11 S CA -0.340 57.856 58.200 -0.006 0.000 1.034 11 S CB 1.953 65.302 63.200 0.249 0.000 0.939 11 S HN 1.040 nan 8.310 nan 0.000 0.513 12 R N 1.025 121.462 120.500 -0.105 0.000 2.081 12 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 12 R C 0.144 176.255 176.300 -0.316 0.000 1.131 12 R CA 1.286 57.237 56.100 -0.249 0.000 0.960 12 R CB -0.136 29.906 30.300 -0.430 0.000 0.856 12 R HN 0.796 nan 8.270 nan 0.000 0.436 13 H N -0.619 118.502 119.070 0.086 0.000 2.670 13 H HA 0.346 4.901 4.556 -0.000 0.000 0.361 13 H C -2.360 173.039 175.328 0.120 0.000 1.169 13 H CA -2.830 53.266 56.048 0.079 0.000 1.198 13 H CB 1.409 31.196 29.762 0.041 0.000 1.700 13 H HN 0.018 nan 8.280 nan 0.000 0.542 14 P HA -0.004 nan 4.420 nan 0.000 0.262 14 P C -2.321 175.097 177.300 0.196 0.000 1.182 14 P CA -0.639 62.577 63.100 0.194 0.000 0.761 14 P CB -0.092 31.687 31.700 0.132 0.000 0.795 15 P HA 0.124 nan 4.420 nan 0.000 0.275 15 P C -0.740 176.640 177.300 0.134 0.000 1.227 15 P CA 0.169 63.416 63.100 0.245 0.000 0.781 15 P CB 0.921 32.911 31.700 0.484 0.000 0.906 16 E N 1.255 121.494 120.200 0.064 0.000 2.260 16 E HA 0.216 4.566 4.350 -0.000 0.000 0.266 16 E C -0.440 176.164 176.600 0.007 0.000 0.887 16 E CA -0.855 55.564 56.400 0.033 0.000 0.777 16 E CB 1.125 30.830 29.700 0.009 0.000 1.205 16 E HN 0.445 nan 8.360 nan 0.000 0.414 17 N N 0.867 119.583 118.700 0.027 0.000 2.412 17 N HA 0.176 4.916 4.740 -0.000 0.000 0.258 17 N C 1.330 176.834 175.510 -0.010 0.000 1.236 17 N CA 1.691 54.753 53.050 0.020 0.000 0.882 17 N CB 0.955 39.465 38.487 0.039 0.000 1.066 17 N HN 1.011 nan 8.380 nan 0.000 0.465 18 G N 0.937 109.719 108.800 -0.030 0.000 2.179 18 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 18 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 18 G C 0.221 175.085 174.900 -0.060 0.000 0.977 18 G CA 0.456 45.535 45.100 -0.035 0.000 0.641 18 G HN 0.638 nan 8.290 nan 0.000 0.533 19 K N 1.314 121.664 120.400 -0.085 0.000 2.235 19 K HA 0.548 4.867 4.320 -0.000 0.000 0.266 19 K C -2.530 173.980 176.600 -0.149 0.000 0.980 19 K CA -2.296 53.935 56.287 -0.093 0.000 0.849 19 K CB 1.609 34.066 32.500 -0.071 0.000 1.098 19 K HN -0.031 nan 8.250 nan 0.000 0.445 20 P HA 0.049 nan 4.420 nan 0.000 0.266 20 P C -0.929 176.301 177.300 -0.116 0.000 1.195 20 P CA -0.044 62.978 63.100 -0.131 0.000 0.768 20 P CB 0.601 32.263 31.700 -0.064 0.000 0.838 21 N N 1.731 120.350 118.700 -0.134 0.000 3.344 21 N HA 0.479 5.219 4.740 -0.000 0.000 0.296 21 N C -1.792 173.817 175.510 0.165 0.000 1.571 21 N CA -0.349 52.705 53.050 0.007 0.000 0.844 21 N CB 1.307 39.712 38.487 -0.137 0.000 1.718 21 N HN 0.030 nan 8.380 nan 0.000 0.589 22 I N 2.089 122.796 120.570 0.228 0.000 2.533 22 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 22 I C -0.762 175.309 176.117 -0.077 0.000 1.056 22 I CA -0.576 60.794 61.300 0.116 0.000 1.057 22 I CB 1.517 39.505 38.000 -0.020 0.000 1.240 22 I HN 0.412 nan 8.210 nan 0.000 0.423 23 L N 7.372 128.332 121.223 -0.438 0.000 2.282 23 L HA 0.510 4.850 4.340 -0.000 0.000 0.288 23 L C -0.385 176.149 176.870 -0.560 0.000 1.033 23 L CA 0.035 54.340 54.840 -0.892 0.000 0.807 23 L CB 0.709 41.789 42.059 -1.631 0.000 1.209 23 L HN 0.424 nan 8.230 nan 0.000 0.423 24 N N 3.297 121.610 118.700 -0.644 0.000 2.443 24 N HA 0.376 5.116 4.740 -0.000 0.000 0.295 24 N C -1.281 173.948 175.510 -0.469 0.000 1.076 24 N CA -0.306 52.394 53.050 -0.583 0.000 0.919 24 N CB 1.814 39.696 38.487 -1.009 0.000 1.176 24 N HN 0.621 nan 8.380 nan 0.000 0.487 25 c N 4.002 122.486 118.600 -0.193 0.000 2.335 25 c HA 0.378 4.947 4.570 -0.000 0.000 0.318 25 c C -0.939 173.239 174.090 0.146 0.000 1.150 25 c CA -0.762 55.548 56.329 -0.031 0.000 1.466 25 c CB -1.545 40.933 42.510 -0.054 0.000 2.024 25 c HN 0.618 nan 8.230 nan 0.000 0.429 26 Y N 5.610 125.991 120.300 0.135 0.000 2.341 26 Y HA 0.653 5.203 4.550 -0.000 0.000 0.340 26 Y C -0.534 175.476 175.900 0.183 0.000 0.997 26 Y CA -0.504 57.721 58.100 0.209 0.000 1.149 26 Y CB 1.151 39.824 38.460 0.355 0.000 1.171 26 Y HN 0.502 nan 8.280 nan 0.000 0.494 27 V N 6.527 126.407 119.914 -0.056 0.000 2.444 27 V HA 0.580 4.699 4.120 -0.000 0.000 0.294 27 V C -0.230 175.900 176.094 0.059 0.000 1.022 27 V CA -0.460 61.821 62.300 -0.032 0.000 0.850 27 V CB 1.554 33.351 31.823 -0.044 0.000 0.992 27 V HN 0.886 nan 8.190 nan 0.000 0.426 28 T N 0.830 115.406 114.554 0.037 0.000 2.865 28 T HA 0.580 4.930 4.350 -0.000 0.000 0.294 28 T C -0.295 174.505 174.700 0.166 0.000 1.119 28 T CA -0.566 61.558 62.100 0.040 0.000 1.007 28 T CB 2.006 70.730 68.868 -0.241 0.000 1.225 28 T HN 0.427 nan 8.240 nan 0.000 0.515 29 Q N -0.758 119.079 119.800 0.061 0.000 2.503 29 Q HA -0.141 4.199 4.340 -0.000 0.000 0.267 29 Q C -0.471 175.615 176.000 0.144 0.000 1.030 29 Q CA 0.868 56.713 55.803 0.070 0.000 1.041 29 Q CB -2.617 26.156 28.738 0.059 0.000 1.406 29 Q HN 0.829 nan 8.270 nan 0.000 0.524 30 F N -1.590 118.400 119.950 0.066 0.000 2.470 30 F HA 0.864 5.391 4.527 -0.000 0.000 0.329 30 F C 0.143 176.104 175.800 0.269 0.000 1.072 30 F CA -1.047 56.948 58.000 -0.008 0.000 0.989 30 F CB 1.532 40.299 39.000 -0.389 0.000 1.193 30 F HN 0.025 nan 8.300 nan 0.000 0.481 31 H N 1.803 121.122 119.070 0.415 0.000 3.137 31 H HA 0.319 4.875 4.556 -0.000 0.000 0.336 31 H C -3.103 172.516 175.328 0.484 0.000 1.055 31 H CA -1.627 54.689 56.048 0.447 0.000 1.349 31 H CB 3.007 32.953 29.762 0.307 0.000 1.939 31 H HN 0.498 nan 8.280 nan 0.000 0.487 32 P HA 0.133 nan 4.420 nan 0.000 0.274 32 P C -2.199 175.142 177.300 0.069 0.000 1.260 32 P CA -1.127 62.088 63.100 0.193 0.000 0.793 32 P CB 0.902 32.672 31.700 0.117 0.000 1.048 33 P HA -0.101 nan 4.420 nan 0.000 0.221 33 P C 0.557 177.812 177.300 -0.076 0.000 1.150 33 P CA 1.257 63.930 63.100 -0.712 0.000 0.800 33 P CB -0.402 30.484 31.700 -1.357 0.000 0.787 34 H N 0.610 119.628 119.070 -0.087 0.000 2.975 34 H HA 0.384 4.939 4.556 -0.000 0.000 0.303 34 H C -0.270 175.077 175.328 0.032 0.000 1.023 34 H CA 0.353 56.374 56.048 -0.045 0.000 1.473 34 H CB -0.432 29.285 29.762 -0.075 0.000 1.498 34 H HN -0.030 nan 8.280 nan 0.000 0.549 35 I N 3.828 124.024 120.570 -0.623 0.000 2.913 35 I HA 0.300 4.470 4.170 -0.000 0.000 0.302 35 I C -1.360 174.445 176.117 -0.521 0.000 1.246 35 I CA -0.666 60.350 61.300 -0.472 0.000 1.010 35 I CB 1.965 39.642 38.000 -0.539 0.000 1.259 35 I HN 0.695 nan 8.210 nan 0.000 0.434 36 E N 6.724 126.720 120.200 -0.340 0.000 2.199 36 E HA 0.574 4.923 4.350 -0.000 0.000 0.265 36 E C -1.388 175.108 176.600 -0.173 0.000 0.882 36 E CA -0.535 55.730 56.400 -0.226 0.000 0.759 36 E CB 2.688 32.303 29.700 -0.143 0.000 1.148 36 E HN 0.369 nan 8.360 nan 0.000 0.412 37 I N 3.258 123.739 120.570 -0.148 0.000 2.466 37 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 37 I C -0.361 175.697 176.117 -0.098 0.000 1.026 37 I CA -0.626 60.597 61.300 -0.128 0.000 1.078 37 I CB 1.578 39.499 38.000 -0.130 0.000 1.249 37 I HN 0.465 nan 8.210 nan 0.000 0.429 38 Q N 6.244 125.990 119.800 -0.090 0.000 2.451 38 Q HA 0.773 5.113 4.340 -0.000 0.000 0.281 38 Q C -1.634 174.315 176.000 -0.085 0.000 1.099 38 Q CA -1.137 54.618 55.803 -0.079 0.000 0.806 38 Q CB 3.122 31.821 28.738 -0.065 0.000 1.419 38 Q HN 0.526 nan 8.270 nan 0.000 0.427 39 M N 1.913 121.466 119.600 -0.079 0.000 2.528 39 M HA 0.579 5.059 4.480 -0.000 0.000 0.321 39 M C -1.109 175.160 176.300 -0.052 0.000 1.153 39 M CA -0.784 54.469 55.300 -0.078 0.000 0.951 39 M CB 2.040 34.585 32.600 -0.092 0.000 1.705 39 M HN 0.531 nan 8.290 nan 0.000 0.451 40 L N 1.836 123.030 121.223 -0.048 0.000 2.386 40 L HA 0.614 4.954 4.340 -0.000 0.000 0.271 40 L C -0.639 176.197 176.870 -0.056 0.000 0.993 40 L CA -0.739 54.071 54.840 -0.050 0.000 0.819 40 L CB 2.151 44.166 42.059 -0.074 0.000 1.294 40 L HN 0.628 nan 8.230 nan 0.000 0.414 41 K N 3.103 123.444 120.400 -0.098 0.000 2.394 41 K HA 0.321 4.640 4.320 -0.000 0.000 0.260 41 K C -0.414 176.075 176.600 -0.185 0.000 0.967 41 K CA -0.479 55.640 56.287 -0.281 0.000 0.855 41 K CB 0.809 33.149 32.500 -0.268 0.000 1.101 41 K HN 0.662 nan 8.250 nan 0.000 0.433 42 N N 3.188 121.780 118.700 -0.180 0.000 2.727 42 N HA -0.221 4.518 4.740 -0.000 0.000 0.249 42 N C 0.565 176.065 175.510 -0.017 0.000 1.048 42 N CA 1.565 54.575 53.050 -0.067 0.000 0.714 42 N CB -1.283 37.161 38.487 -0.071 0.000 0.959 42 N HN 1.114 nan 8.380 nan 0.000 0.544 43 G N -1.279 107.524 108.800 0.005 0.000 2.225 43 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.254 43 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.254 43 G C 0.039 174.937 174.900 -0.003 0.000 0.988 43 G CA 0.851 45.965 45.100 0.023 0.000 0.625 43 G HN 0.694 nan 8.290 nan 0.000 0.527 44 K N 0.971 121.359 120.400 -0.020 0.000 2.182 44 K HA 0.566 4.886 4.320 -0.000 0.000 0.262 44 K C 0.532 177.117 176.600 -0.025 0.000 0.957 44 K CA -0.827 55.449 56.287 -0.019 0.000 0.842 44 K CB 0.838 33.328 32.500 -0.016 0.000 1.099 44 K HN 0.161 nan 8.250 nan 0.000 0.438 45 K N 4.614 125.001 120.400 -0.022 0.000 2.484 45 K HA 0.013 4.333 4.320 -0.000 0.000 0.280 45 K C -0.603 175.986 176.600 -0.019 0.000 1.013 45 K CA 0.046 56.318 56.287 -0.025 0.000 1.029 45 K CB 0.269 32.754 32.500 -0.025 0.000 0.902 45 K HN 0.542 nan 8.250 nan 0.000 0.481 46 I N 8.497 129.056 120.570 -0.018 0.000 2.396 46 I HA 0.077 4.247 4.170 -0.000 0.000 0.289 46 I C -1.099 175.006 176.117 -0.019 0.000 1.056 46 I CA -1.884 59.412 61.300 -0.006 0.000 1.365 46 I CB 1.330 39.334 38.000 0.006 0.000 1.407 46 I HN 0.709 nan 8.210 nan 0.000 0.509 47 P HA -0.091 nan 4.420 nan 0.000 0.217 47 P C 0.281 177.562 177.300 -0.031 0.000 1.151 47 P CA 0.894 63.982 63.100 -0.020 0.000 0.828 47 P CB 0.103 31.796 31.700 -0.012 0.000 0.788 48 K N 0.922 121.304 120.400 -0.030 0.000 2.184 48 K HA 0.408 4.727 4.320 -0.000 0.000 0.259 48 K C -0.129 176.422 176.600 -0.081 0.000 1.119 48 K CA -0.390 55.869 56.287 -0.047 0.000 0.991 48 K CB 0.279 32.760 32.500 -0.031 0.000 1.522 48 K HN -0.036 nan 8.250 nan 0.000 0.405 49 V N 2.712 122.565 119.914 -0.103 0.000 2.487 49 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 49 V C -0.107 175.871 176.094 -0.194 0.000 1.028 49 V CA -1.051 61.156 62.300 -0.155 0.000 0.860 49 V CB 1.826 33.575 31.823 -0.124 0.000 0.991 49 V HN 0.640 nan 8.190 nan 0.000 0.427 50 E N 3.640 123.633 120.200 -0.344 0.000 2.283 50 E HA 0.604 4.954 4.350 -0.000 0.000 0.271 50 E C -0.818 175.632 176.600 -0.251 0.000 1.031 50 E CA -0.811 55.383 56.400 -0.343 0.000 0.868 50 E CB 2.240 31.584 29.700 -0.593 0.000 1.094 50 E HN 0.486 nan 8.360 nan 0.000 0.401 51 M N 1.311 120.849 119.600 -0.103 0.000 2.326 51 M HA 0.161 4.641 4.480 -0.000 0.000 0.306 51 M C -0.365 175.961 176.300 0.042 0.000 1.054 51 M CA -0.414 54.875 55.300 -0.018 0.000 0.922 51 M CB 1.780 34.368 32.600 -0.020 0.000 1.632 51 M HN 0.520 nan 8.290 nan 0.000 0.436 52 S N 2.157 117.915 115.700 0.098 0.000 2.608 52 S HA 0.340 4.810 4.470 -0.000 0.000 0.261 52 S C -0.171 174.474 174.600 0.074 0.000 1.314 52 S CA -0.746 57.517 58.200 0.105 0.000 0.992 52 S CB 0.400 63.683 63.200 0.139 0.000 0.935 52 S HN 0.706 nan 8.310 nan 0.000 0.564 53 D N 0.750 121.186 120.400 0.059 0.000 2.423 53 D HA 0.038 4.678 4.640 -0.000 0.000 0.238 53 D C -0.012 176.307 176.300 0.032 0.000 1.142 53 D CA 0.530 54.555 54.000 0.041 0.000 0.884 53 D CB 0.422 41.239 40.800 0.029 0.000 1.199 53 D HN 0.550 nan 8.370 nan 0.000 0.438 54 M N 1.165 120.784 119.600 0.033 0.000 2.274 54 M HA 0.142 4.622 4.480 -0.000 0.000 0.344 54 M C -0.490 175.775 176.300 -0.057 0.000 1.161 54 M CA 0.195 55.508 55.300 0.022 0.000 1.126 54 M CB 0.820 33.479 32.600 0.098 0.000 1.522 54 M HN 0.206 nan 8.290 nan 0.000 0.461 55 S N 2.692 118.212 115.700 -0.299 0.000 2.704 55 S HA 0.834 5.304 4.470 -0.000 0.000 0.296 55 S C -1.279 173.058 174.600 -0.438 0.000 1.138 55 S CA -0.677 57.240 58.200 -0.471 0.000 0.875 55 S CB 1.720 64.409 63.200 -0.852 0.000 1.151 55 S HN 0.644 nan 8.310 nan 0.000 0.500 56 F N -0.984 118.726 119.950 -0.399 0.000 2.629 56 F HA 0.891 5.418 4.527 -0.000 0.000 0.316 56 F C -0.375 175.394 175.800 -0.051 0.000 1.081 56 F CA -0.818 56.960 58.000 -0.370 0.000 0.954 56 F CB 0.817 39.318 39.000 -0.832 0.000 1.337 56 F HN 0.413 nan 8.300 nan 0.000 0.474 57 S N 0.039 115.851 115.700 0.187 0.000 2.745 57 S HA 0.287 4.757 4.470 -0.000 0.000 0.292 57 S C 0.868 175.415 174.600 -0.088 0.000 1.133 57 S CA -0.801 57.421 58.200 0.037 0.000 0.998 57 S CB 1.787 64.995 63.200 0.013 0.000 1.087 57 S HN 0.605 nan 8.310 nan 0.000 0.551 58 K N 1.348 121.623 120.400 -0.208 0.000 2.211 58 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 58 K C 1.106 177.354 176.600 -0.587 0.000 1.047 58 K CA 1.632 57.693 56.287 -0.377 0.000 0.935 58 K CB -0.808 31.532 32.500 -0.267 0.000 0.728 58 K HN 0.793 nan 8.250 nan 0.000 0.452 59 D N -2.628 117.554 120.400 -0.363 0.000 2.328 59 D HA -0.083 4.557 4.640 -0.000 0.000 0.226 59 D C 0.372 176.551 176.300 -0.201 0.000 1.066 59 D CA -0.043 53.770 54.000 -0.311 0.000 0.861 59 D CB -0.509 40.232 40.800 -0.098 0.000 0.912 59 D HN 0.605 nan 8.370 nan 0.000 0.521 60 W N -0.181 121.147 121.300 0.045 0.000 1.277 60 W HA -0.300 4.360 4.660 -0.000 0.000 0.236 60 W C 0.568 176.979 176.519 -0.179 0.000 0.973 60 W CA 0.463 57.758 57.345 -0.083 0.000 0.390 60 W CB -2.267 27.123 29.460 -0.117 0.000 1.977 60 W HN 0.195 nan 8.180 nan 0.000 1.223 61 S N 1.109 116.861 115.700 0.086 0.000 2.576 61 S HA 0.537 5.007 4.470 -0.000 0.000 0.276 61 S C -0.236 174.220 174.600 -0.239 0.000 1.339 61 S CA -0.469 57.736 58.200 0.008 0.000 1.039 61 S CB 0.740 63.974 63.200 0.055 0.000 0.902 61 S HN 0.079 nan 8.310 nan 0.000 0.516 62 F N 1.657 121.378 119.950 -0.381 0.000 2.378 62 F HA 0.582 5.109 4.527 -0.000 0.000 0.325 62 F C 0.235 175.653 175.800 -0.637 0.000 1.097 62 F CA -0.561 57.070 58.000 -0.615 0.000 1.079 62 F CB 0.944 39.319 39.000 -1.042 0.000 1.240 62 F HN 0.763 nan 8.300 nan 0.000 0.519 63 Y N 0.457 120.657 120.300 -0.168 0.000 2.562 63 Y HA 0.833 5.383 4.550 -0.000 0.000 0.345 63 Y C -1.506 174.521 175.900 0.211 0.000 1.045 63 Y CA -1.665 56.444 58.100 0.015 0.000 1.028 63 Y CB 1.609 40.045 38.460 -0.041 0.000 1.297 63 Y HN 0.621 nan 8.280 nan 0.000 0.463 64 I N 2.583 123.398 120.570 0.408 0.000 2.908 64 I HA 0.481 4.651 4.170 -0.000 0.000 0.300 64 I C -2.280 174.053 176.117 0.359 0.000 1.385 64 I CA -1.145 60.346 61.300 0.320 0.000 1.004 64 I CB 2.356 40.518 38.000 0.271 0.000 1.309 64 I HN 0.794 nan 8.210 nan 0.000 0.449 65 L N 6.497 127.914 121.223 0.323 0.000 2.325 65 L HA 0.851 5.191 4.340 -0.000 0.000 0.281 65 L C -0.596 176.386 176.870 0.187 0.000 1.004 65 L CA -0.067 54.961 54.840 0.314 0.000 0.823 65 L CB 1.322 43.550 42.059 0.281 0.000 1.236 65 L HN 0.621 nan 8.230 nan 0.000 0.415 66 A N 4.871 127.763 122.820 0.120 0.000 2.312 66 A HA 0.785 5.105 4.320 -0.000 0.000 0.326 66 A C -0.932 176.670 177.584 0.030 0.000 1.172 66 A CA -0.353 51.700 52.037 0.027 0.000 0.821 66 A CB 0.434 19.414 19.000 -0.033 0.000 1.166 66 A HN 0.939 nan 8.150 nan 0.000 0.493 67 H N -0.417 118.593 119.070 -0.100 0.000 3.016 67 H HA 0.798 5.354 4.556 -0.000 0.000 0.362 67 H C -1.753 173.495 175.328 -0.134 0.000 1.233 67 H CA -0.334 55.620 56.048 -0.156 0.000 1.124 67 H CB 1.596 31.266 29.762 -0.152 0.000 1.850 67 H HN 0.612 nan 8.280 nan 0.000 0.549 68 T N 0.677 115.170 114.554 -0.101 0.000 2.923 68 T HA 0.219 4.569 4.350 -0.000 0.000 0.311 68 T C -1.091 173.604 174.700 -0.007 0.000 1.183 68 T CA -0.651 61.385 62.100 -0.106 0.000 1.020 68 T CB 1.679 70.467 68.868 -0.133 0.000 1.165 68 T HN 0.656 nan 8.240 nan 0.000 0.482 69 E N 2.480 122.711 120.200 0.051 0.000 2.360 69 E HA 0.478 4.827 4.350 -0.000 0.000 0.269 69 E C -0.726 175.980 176.600 0.176 0.000 1.022 69 E CA -0.088 56.377 56.400 0.109 0.000 0.887 69 E CB 0.540 30.286 29.700 0.077 0.000 0.990 69 E HN 0.444 nan 8.360 nan 0.000 0.426 70 F N -1.230 118.643 119.950 -0.128 0.000 2.678 70 F HA 0.413 4.939 4.527 -0.000 0.000 0.308 70 F C -1.288 174.443 175.800 -0.115 0.000 1.118 70 F CA -1.216 56.693 58.000 -0.152 0.000 0.959 70 F CB 1.183 39.949 39.000 -0.390 0.000 1.305 70 F HN 0.060 nan 8.300 nan 0.000 0.443 71 T N 4.805 119.178 114.554 -0.302 0.000 2.842 71 T HA 0.474 4.824 4.350 -0.000 0.000 0.308 71 T C -2.752 171.716 174.700 -0.388 0.000 1.041 71 T CA -1.129 60.722 62.100 -0.414 0.000 0.964 71 T CB 1.224 70.004 68.868 -0.146 0.000 0.972 71 T HN 0.459 nan 8.240 nan 0.000 0.460 72 P HA 0.257 nan 4.420 nan 0.000 0.269 72 P C -0.166 177.176 177.300 0.071 0.000 1.215 72 P CA -0.183 62.839 63.100 -0.131 0.000 0.780 72 P CB 0.684 32.368 31.700 -0.026 0.000 0.898 73 T N -2.766 111.918 114.554 0.217 0.000 2.864 73 T HA 0.275 4.625 4.350 -0.000 0.000 0.289 73 T C 0.986 175.789 174.700 0.171 0.000 1.082 73 T CA -0.487 61.703 62.100 0.150 0.000 1.009 73 T CB 1.558 70.503 68.868 0.128 0.000 1.234 73 T HN 0.220 nan 8.240 nan 0.000 0.526 74 E N 0.434 120.700 120.200 0.111 0.000 2.153 74 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 74 E C 1.872 178.532 176.600 0.101 0.000 0.988 74 E CA 2.381 58.835 56.400 0.091 0.000 0.811 74 E CB -0.470 29.264 29.700 0.056 0.000 0.746 74 E HN 0.858 nan 8.360 nan 0.000 0.466 75 T N -2.894 111.725 114.554 0.108 0.000 2.985 75 T HA 0.156 4.506 4.350 -0.000 0.000 0.254 75 T C 0.235 175.002 174.700 0.112 0.000 1.021 75 T CA -0.420 61.735 62.100 0.092 0.000 0.957 75 T CB 0.070 68.973 68.868 0.058 0.000 1.047 75 T HN -0.144 nan 8.240 nan 0.000 0.511 76 D N 2.718 123.216 120.400 0.165 0.000 2.382 76 D HA 0.335 4.975 4.640 -0.000 0.000 0.245 76 D C -0.332 176.075 176.300 0.178 0.000 1.120 76 D CA 0.432 54.504 54.000 0.120 0.000 0.890 76 D CB 1.455 42.340 40.800 0.142 0.000 1.201 76 D HN 0.151 nan 8.370 nan 0.000 0.433 77 T N 1.915 116.479 114.554 0.017 0.000 2.823 77 T HA 0.428 4.778 4.350 -0.000 0.000 0.279 77 T C -0.654 174.017 174.700 -0.049 0.000 0.998 77 T CA -0.430 61.757 62.100 0.145 0.000 0.994 77 T CB 0.520 69.481 68.868 0.155 0.000 0.960 77 T HN 0.125 nan 8.240 nan 0.000 0.448 78 Y N 0.791 121.282 120.300 0.319 0.000 2.485 78 Y HA 0.728 5.278 4.550 -0.000 0.000 0.345 78 Y C 0.207 176.150 175.900 0.071 0.000 0.998 78 Y CA -0.894 57.288 58.100 0.137 0.000 1.059 78 Y CB 2.017 40.469 38.460 -0.012 0.000 1.234 78 Y HN 0.840 nan 8.280 nan 0.000 0.461 79 A N 0.613 123.438 122.820 0.008 0.000 2.593 79 A HA 0.725 5.045 4.320 -0.000 0.000 0.290 79 A C -1.838 175.644 177.584 -0.169 0.000 1.126 79 A CA -0.740 51.150 52.037 -0.244 0.000 0.695 79 A CB 1.261 19.795 19.000 -0.777 0.000 1.290 79 A HN 0.831 nan 8.150 nan 0.000 0.414 80 c N 0.611 119.104 118.600 -0.179 0.000 2.408 80 c HA 0.862 5.432 4.570 -0.000 0.000 0.321 80 c C -0.145 173.865 174.090 -0.134 0.000 1.245 80 c CA -0.445 55.807 56.329 -0.127 0.000 1.523 80 c CB 0.561 43.020 42.510 -0.084 0.000 2.178 80 c HN 0.927 nan 8.230 nan 0.000 0.488 81 R N 4.488 124.919 120.500 -0.114 0.000 2.480 81 R HA 0.798 5.137 4.340 -0.000 0.000 0.306 81 R C -1.889 174.358 176.300 -0.088 0.000 0.958 81 R CA -0.367 55.675 56.100 -0.096 0.000 0.861 81 R CB 1.592 31.840 30.300 -0.086 0.000 1.171 81 R HN 0.621 nan 8.270 nan 0.000 0.445 82 V N 4.611 124.477 119.914 -0.081 0.000 2.531 82 V HA 0.368 4.488 4.120 -0.000 0.000 0.301 82 V C -0.600 175.453 176.094 -0.069 0.000 1.034 82 V CA -0.809 61.429 62.300 -0.102 0.000 0.865 82 V CB 1.729 33.473 31.823 -0.132 0.000 0.995 82 V HN 0.702 nan 8.190 nan 0.000 0.424 83 K N 4.359 124.715 120.400 -0.073 0.000 2.235 83 K HA 0.571 4.891 4.320 -0.000 0.000 0.266 83 K C -1.060 175.538 176.600 -0.003 0.000 0.980 83 K CA -0.534 55.735 56.287 -0.031 0.000 0.849 83 K CB 0.891 33.371 32.500 -0.033 0.000 1.098 83 K HN 0.931 nan 8.250 nan 0.000 0.445 84 H N 2.060 121.082 119.070 -0.080 0.000 3.038 84 H HA 0.122 4.677 4.556 -0.000 0.000 0.362 84 H C 0.126 175.457 175.328 0.005 0.000 1.167 84 H CA 0.505 56.512 56.048 -0.067 0.000 1.197 84 H CB 2.091 31.788 29.762 -0.107 0.000 1.840 84 H HN 0.869 nan 8.280 nan 0.000 0.540 85 D N 1.522 121.621 120.400 -0.502 0.000 2.271 85 D HA -0.196 4.444 4.640 -0.000 0.000 0.207 85 D C 1.732 177.966 176.300 -0.109 0.000 0.983 85 D CA 1.898 55.741 54.000 -0.262 0.000 0.878 85 D CB -0.221 40.428 40.800 -0.252 0.000 0.920 85 D HN 0.524 nan 8.370 nan 0.000 0.479 86 S N -1.482 114.223 115.700 0.007 0.000 2.515 86 S HA 0.175 4.645 4.470 -0.000 0.000 0.231 86 S C 0.815 175.493 174.600 0.130 0.000 0.987 86 S CA 0.226 58.533 58.200 0.179 0.000 0.936 86 S CB -0.325 63.106 63.200 0.384 0.000 0.766 86 S HN 0.615 nan 8.310 nan 0.000 0.528 87 M N 0.325 119.989 119.600 0.108 0.000 2.465 87 M HA 0.623 5.103 4.480 -0.000 0.000 0.316 87 M C 0.963 177.288 176.300 0.042 0.000 1.121 87 M CA -0.409 54.935 55.300 0.073 0.000 0.934 87 M CB 2.034 34.680 32.600 0.076 0.000 1.692 87 M HN 0.053 nan 8.290 nan 0.000 0.444 88 A N 1.048 123.888 122.820 0.033 0.000 2.015 88 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 88 A C 0.564 178.160 177.584 0.019 0.000 1.163 88 A CA 1.354 53.403 52.037 0.021 0.000 0.646 88 A CB 0.026 19.037 19.000 0.020 0.000 0.806 88 A HN 0.764 nan 8.150 nan 0.000 0.448 89 E N -0.754 119.459 120.200 0.023 0.000 2.317 89 E HA 0.456 4.806 4.350 -0.000 0.000 0.270 89 E C -2.934 173.678 176.600 0.020 0.000 0.885 89 E CA -2.500 53.912 56.400 0.019 0.000 0.760 89 E CB 0.774 30.487 29.700 0.021 0.000 1.227 89 E HN -0.031 nan 8.360 nan 0.000 0.434 90 P HA 0.032 nan 4.420 nan 0.000 0.267 90 P C -0.448 176.856 177.300 0.007 0.000 1.200 90 P CA -0.011 63.090 63.100 0.003 0.000 0.772 90 P CB 0.454 32.150 31.700 -0.007 0.000 0.855 91 K N 1.710 122.109 120.400 -0.001 0.000 2.185 91 K HA 0.458 4.778 4.320 -0.000 0.000 0.269 91 K C -0.893 175.698 176.600 -0.014 0.000 0.987 91 K CA -0.182 56.109 56.287 0.006 0.000 0.865 91 K CB 0.390 32.896 32.500 0.009 0.000 1.090 91 K HN 0.302 nan 8.250 nan 0.000 0.450 92 T N 3.263 117.818 114.554 0.001 0.000 2.797 92 T HA 0.487 4.836 4.350 -0.000 0.000 0.279 92 T C -1.003 173.676 174.700 -0.035 0.000 0.991 92 T CA -0.700 61.364 62.100 -0.059 0.000 0.979 92 T CB 1.215 70.046 68.868 -0.062 0.000 0.943 92 T HN 0.287 nan 8.240 nan 0.000 0.444 93 V N 3.902 123.751 119.914 -0.107 0.000 2.444 93 V HA 0.393 4.513 4.120 -0.000 0.000 0.294 93 V C -1.068 174.967 176.094 -0.098 0.000 1.022 93 V CA -1.013 61.283 62.300 -0.005 0.000 0.850 93 V CB 1.019 32.870 31.823 0.046 0.000 0.992 93 V HN 0.803 nan 8.190 nan 0.000 0.426 94 Y N 2.344 122.710 120.300 0.110 0.000 2.299 94 Y HA 0.310 4.860 4.550 -0.000 0.000 0.326 94 Y C 0.109 176.147 175.900 0.231 0.000 1.164 94 Y CA -0.124 58.068 58.100 0.154 0.000 1.234 94 Y CB 0.903 39.429 38.460 0.110 0.000 1.219 94 Y HN 0.753 nan 8.280 nan 0.000 0.497 95 W N 5.189 126.602 121.300 0.189 0.000 2.308 95 W HA 0.127 4.787 4.660 -0.000 0.000 0.324 95 W C -0.588 176.037 176.519 0.178 0.000 1.387 95 W CA -0.667 56.769 57.345 0.151 0.000 1.250 95 W CB 0.256 29.792 29.460 0.127 0.000 1.257 95 W HN 0.402 nan 8.180 nan 0.000 0.554 96 D N 6.156 126.452 120.400 -0.173 0.000 2.414 96 D HA 0.132 4.772 4.640 -0.000 0.000 0.232 96 D C 1.379 177.247 176.300 -0.720 0.000 1.070 96 D CA -0.481 53.305 54.000 -0.357 0.000 0.839 96 D CB 1.013 41.754 40.800 -0.100 0.000 1.079 96 D HN 0.659 nan 8.370 nan 0.000 0.521 97 R N 2.277 122.166 120.500 -1.019 0.000 2.328 97 R HA -0.019 4.321 4.340 -0.000 0.000 0.207 97 R C -0.328 175.803 176.300 -0.283 0.000 1.056 97 R CA 0.601 56.142 56.100 -0.932 0.000 1.016 97 R CB 0.173 29.940 30.300 -0.890 0.000 0.872 97 R HN 0.150 nan 8.270 nan 0.000 0.471 98 D N 0.401 120.679 120.400 -0.204 0.000 2.340 98 D HA 0.196 4.836 4.640 -0.000 0.000 0.217 98 D C 0.450 176.735 176.300 -0.025 0.000 1.081 98 D CA 0.477 54.431 54.000 -0.076 0.000 0.842 98 D CB 0.338 41.098 40.800 -0.068 0.000 0.934 98 D HN 0.291 nan 8.370 nan 0.000 0.511 99 M N 0.000 119.593 119.600 -0.011 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.328 55.300 0.046 0.000 0.988 99 M CB 0.000 32.624 32.600 0.041 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411