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 3hty_1_M DATA FIRST_RESID 23 DATA SEQUENCE ASIVGSWVEP VPGLEGQVQG IKXEEGGVAS SVNXATLVYE SWKQEGTKLI DATA SEQUENCE LTGKSIGNGQ TIEFVDTXDI KRLTADSLVL DNQGXEIRYA KQ 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.628 177.584 0.073 0.000 1.274 23 A CA 0.000 52.075 52.037 0.064 0.000 0.836 23 A CB 0.000 19.049 19.000 0.081 0.000 0.831 24 S N 0.821 116.572 115.700 0.084 0.000 2.578 24 S HA 0.555 5.026 4.470 -0.000 0.000 0.283 24 S C 0.894 175.569 174.600 0.126 0.000 1.195 24 S CA -0.291 57.962 58.200 0.087 0.000 1.050 24 S CB 0.808 64.053 63.200 0.075 0.000 1.012 24 S HN 1.071 nan 8.310 nan 0.000 0.511 25 I N 4.338 124.949 120.570 0.068 0.000 3.111 25 I HA 0.110 4.280 4.170 -0.000 0.000 0.272 25 I C -0.057 176.085 176.117 0.042 0.000 1.268 25 I CA 0.252 61.583 61.300 0.051 0.000 1.467 25 I CB 0.213 38.104 38.000 -0.181 0.000 1.087 25 I HN 0.389 nan 8.210 nan 0.000 0.467 26 V N 2.424 122.300 119.914 -0.064 0.000 2.529 26 V HA 0.443 4.563 4.120 -0.000 0.000 0.292 26 V C 0.663 176.685 176.094 -0.120 0.000 1.028 26 V CA 0.842 63.069 62.300 -0.121 0.000 1.074 26 V CB -0.145 31.681 31.823 0.005 0.000 0.958 26 V HN 0.590 nan 8.190 nan 0.000 0.481 27 G N 4.156 112.824 108.800 -0.219 0.000 2.350 27 G HA2 0.200 4.160 3.960 -0.000 0.000 0.282 27 G HA3 0.200 4.160 3.960 -0.000 0.000 0.282 27 G C -0.959 173.643 174.900 -0.496 0.000 1.314 27 G CA -0.532 44.335 45.100 -0.389 0.000 0.915 27 G HN 0.601 nan 8.290 nan 0.000 0.499 28 S N -0.192 115.144 115.700 -0.607 0.000 2.433 28 S HA 0.638 5.108 4.470 -0.000 0.000 0.310 28 S C -1.314 172.877 174.600 -0.683 0.000 1.097 28 S CA -0.231 57.681 58.200 -0.480 0.000 1.103 28 S CB 0.738 63.766 63.200 -0.288 0.000 0.992 28 S HN 0.453 nan 8.310 nan 0.000 0.469 29 W N 3.130 124.239 121.300 -0.318 0.000 2.471 29 W HA 0.608 5.268 4.660 0.000 0.000 0.318 29 W C -0.264 175.966 176.519 -0.482 0.000 1.034 29 W CA -0.800 56.308 57.345 -0.395 0.000 1.224 29 W CB 1.285 30.388 29.460 -0.595 0.000 1.335 29 W HN 0.504 nan 8.180 nan 0.000 0.452 30 V N 0.441 120.403 119.914 0.080 0.000 3.040 30 V HA 0.832 4.952 4.120 -0.000 0.000 0.312 30 V C -0.658 175.667 176.094 0.384 0.000 1.115 30 V CA -1.250 61.153 62.300 0.171 0.000 0.998 30 V CB 1.915 33.773 31.823 0.057 0.000 1.042 30 V HN 0.661 nan 8.190 nan 0.000 0.433 31 E N 1.699 122.089 120.200 0.317 0.000 2.429 31 E HA 0.714 5.064 4.350 -0.000 0.000 0.276 31 E C -3.233 173.432 176.600 0.108 0.000 0.953 31 E CA -2.465 54.049 56.400 0.190 0.000 0.787 31 E CB 2.244 32.007 29.700 0.104 0.000 1.307 31 E HN 0.470 nan 8.360 nan 0.000 0.458 32 P HA 0.032 nan 4.420 nan 0.000 0.271 32 P C -0.475 176.849 177.300 0.040 0.000 1.218 32 P CA -0.412 62.714 63.100 0.043 0.000 0.780 32 P CB 0.590 32.305 31.700 0.025 0.000 0.901 33 V N 5.748 125.685 119.914 0.038 0.000 2.439 33 V HA 0.117 4.237 4.120 -0.000 0.000 0.271 33 V C -1.867 174.240 176.094 0.023 0.000 1.040 33 V CA -1.340 60.982 62.300 0.036 0.000 1.002 33 V CB 0.056 31.900 31.823 0.035 0.000 1.000 33 V HN 0.557 nan 8.190 nan 0.000 0.477 34 P HA 0.151 nan 4.420 nan 0.000 0.261 34 P C 1.054 178.360 177.300 0.010 0.000 1.183 34 P CA 1.385 64.490 63.100 0.009 0.000 0.761 34 P CB 0.493 32.196 31.700 0.005 0.000 0.785 35 G N 2.574 111.379 108.800 0.007 0.000 2.212 35 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.266 35 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.266 35 G C -0.072 174.833 174.900 0.009 0.000 0.978 35 G CA -0.135 44.969 45.100 0.007 0.000 0.632 35 G HN 0.505 nan 8.290 nan 0.000 0.537 36 L N 1.078 122.309 121.223 0.012 0.000 2.401 36 L HA 0.416 4.756 4.340 -0.000 0.000 0.263 36 L C 0.353 177.231 176.870 0.013 0.000 1.004 36 L CA -0.639 54.209 54.840 0.013 0.000 0.881 36 L CB 1.615 43.684 42.059 0.017 0.000 1.219 36 L HN 0.279 nan 8.230 nan 0.000 0.441 37 E N 2.000 122.206 120.200 0.010 0.000 2.414 37 E HA 0.225 4.575 4.350 -0.000 0.000 0.263 37 E C 1.151 177.758 176.600 0.011 0.000 1.000 37 E CA 1.047 57.452 56.400 0.010 0.000 0.914 37 E CB 0.679 30.383 29.700 0.007 0.000 0.948 37 E HN 0.765 nan 8.360 nan 0.000 0.444 38 G N 3.178 111.985 108.800 0.011 0.000 2.179 38 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 38 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 38 G C 0.049 174.957 174.900 0.013 0.000 0.977 38 G CA 0.113 45.220 45.100 0.011 0.000 0.641 38 G HN 0.503 nan 8.290 nan 0.000 0.533 39 Q N -0.206 119.605 119.800 0.017 0.000 2.306 39 Q HA 0.666 5.006 4.340 -0.000 0.000 0.265 39 Q C 0.210 176.228 176.000 0.029 0.000 1.022 39 Q CA -0.283 55.533 55.803 0.021 0.000 0.853 39 Q CB 2.660 31.411 28.738 0.023 0.000 1.327 39 Q HN 0.905 nan 8.270 nan 0.000 0.449 40 V N -0.823 119.110 119.914 0.033 0.000 3.001 40 V HA 0.783 4.903 4.120 -0.000 0.000 0.314 40 V C -0.923 175.204 176.094 0.054 0.000 1.099 40 V CA -0.807 61.522 62.300 0.047 0.000 0.989 40 V CB 2.038 33.887 31.823 0.043 0.000 1.040 40 V HN 0.898 nan 8.190 nan 0.000 0.434 41 Q N 1.956 121.805 119.800 0.081 0.000 2.462 41 Q HA 0.954 5.294 4.340 -0.000 0.000 0.285 41 Q C -0.370 175.699 176.000 0.116 0.000 1.035 41 Q CA -0.403 55.452 55.803 0.087 0.000 0.799 41 Q CB 2.404 31.201 28.738 0.099 0.000 1.452 41 Q HN 1.648 nan 8.270 nan 0.000 0.404 42 G N 0.453 109.288 108.800 0.059 0.000 2.392 42 G HA2 0.417 4.377 3.960 -0.000 0.000 0.260 42 G HA3 0.417 4.377 3.960 -0.000 0.000 0.260 42 G C -1.754 173.052 174.900 -0.156 0.000 1.226 42 G CA -0.737 44.331 45.100 -0.053 0.000 0.913 42 G HN 0.602 nan 8.290 nan 0.000 0.483 43 I N 0.824 121.206 120.570 -0.314 0.000 2.569 43 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 43 I C -0.096 175.906 176.117 -0.192 0.000 1.088 43 I CA -0.707 60.426 61.300 -0.278 0.000 1.047 43 I CB 2.471 40.200 38.000 -0.452 0.000 1.237 43 I HN 0.624 nan 8.210 nan 0.000 0.421 47 E N 0.270 120.636 120.200 0.277 0.000 2.452 47 E HA 0.198 4.548 4.350 -0.000 0.000 0.261 47 E C 0.956 177.650 176.600 0.157 0.000 0.987 47 E CA 1.630 58.173 56.400 0.239 0.000 0.926 47 E CB 0.906 30.685 29.700 0.132 0.000 0.934 47 E HN 0.854 nan 8.360 nan 0.000 0.452 48 G N 2.070 110.914 108.800 0.074 0.000 2.213 48 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.226 48 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.226 48 G C 0.881 175.706 174.900 -0.126 0.000 0.992 48 G CA 0.180 45.270 45.100 -0.018 0.000 0.632 48 G HN 1.221 nan 8.290 nan 0.000 0.511 49 G N -1.776 106.909 108.800 -0.191 0.000 2.176 49 G HA2 0.009 3.969 3.960 -0.000 0.000 0.232 49 G HA3 0.009 3.969 3.960 -0.000 0.000 0.232 49 G C 0.486 175.252 174.900 -0.222 0.000 0.986 49 G CA 0.552 45.276 45.100 -0.627 0.000 0.643 49 G HN 1.624 nan 8.290 nan 0.000 0.522 50 V N 1.314 121.283 119.914 0.091 0.000 2.572 50 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 50 V C 0.836 177.153 176.094 0.371 0.000 1.039 50 V CA 0.581 62.983 62.300 0.170 0.000 1.055 50 V CB 1.259 33.154 31.823 0.120 0.000 0.969 50 V HN 1.233 nan 8.190 nan 0.000 0.482 51 A N 4.463 127.479 122.820 0.327 0.000 2.374 51 A HA 0.929 5.249 4.320 -0.000 0.000 0.317 51 A C -0.184 177.527 177.584 0.211 0.000 1.094 51 A CA -0.326 51.892 52.037 0.303 0.000 0.765 51 A CB 1.855 21.069 19.000 0.355 0.000 1.268 51 A HN 1.068 nan 8.150 nan 0.000 0.438 52 S N 0.448 116.240 115.700 0.153 0.000 2.564 52 S HA 0.716 5.186 4.470 -0.000 0.000 0.274 52 S C -0.438 174.242 174.600 0.133 0.000 1.124 52 S CA -0.569 57.721 58.200 0.150 0.000 0.869 52 S CB 1.359 64.616 63.200 0.095 0.000 1.105 52 S HN 0.756 nan 8.310 nan 0.000 0.472 53 S N 1.049 116.865 115.700 0.194 0.000 2.565 53 S HA 0.464 4.934 4.470 -0.000 0.000 0.276 53 S C -0.325 174.328 174.600 0.089 0.000 1.326 53 S CA -0.605 57.709 58.200 0.190 0.000 1.045 53 S CB 0.744 64.104 63.200 0.266 0.000 0.918 53 S HN 0.658 nan 8.310 nan 0.000 0.505 54 V N 4.959 124.903 119.914 0.050 0.000 2.313 54 V HA 0.367 4.487 4.120 -0.000 0.000 0.278 54 V C 0.351 176.474 176.094 0.048 0.000 1.017 54 V CA -0.559 61.757 62.300 0.026 0.000 0.823 54 V CB 0.314 32.126 31.823 -0.018 0.000 1.010 54 V HN 1.048 nan 8.190 nan 0.000 0.443 58 T N 0.985 115.571 114.554 0.052 0.000 3.051 58 T HA 0.386 4.736 4.350 -0.000 0.000 0.255 58 T C 0.450 175.182 174.700 0.054 0.000 1.085 58 T CA 0.533 62.660 62.100 0.044 0.000 1.109 58 T CB -0.150 68.737 68.868 0.031 0.000 0.921 58 T HN 0.266 nan 8.240 nan 0.000 0.488 59 L N 2.054 123.321 121.223 0.074 0.000 2.295 59 L HA 0.503 4.843 4.340 -0.000 0.000 0.285 59 L C -0.772 176.150 176.870 0.086 0.000 1.035 59 L CA -0.809 54.075 54.840 0.074 0.000 0.806 59 L CB 1.808 43.912 42.059 0.076 0.000 1.214 59 L HN -0.109 nan 8.230 nan 0.000 0.426 60 V N 3.669 123.603 119.914 0.032 0.000 2.275 60 V HA 0.243 4.363 4.120 -0.000 0.000 0.272 60 V C -0.339 175.724 176.094 -0.052 0.000 1.028 60 V CA -0.630 61.689 62.300 0.031 0.000 0.810 60 V CB 0.294 32.124 31.823 0.012 0.000 1.043 60 V HN 0.420 nan 8.190 nan 0.000 0.453 61 Y N 2.506 122.872 120.300 0.111 0.000 2.480 61 Y HA 0.140 4.690 4.550 0.000 0.000 0.338 61 Y C 1.420 177.338 175.900 0.029 0.000 1.220 61 Y CA 0.468 58.620 58.100 0.088 0.000 1.430 61 Y CB 1.034 39.578 38.460 0.140 0.000 1.311 61 Y HN 0.630 nan 8.280 nan 0.000 0.575 62 E N 0.100 120.376 120.200 0.127 0.000 2.502 62 E HA 0.111 4.461 4.350 -0.000 0.000 0.206 62 E C -0.419 176.241 176.600 0.099 0.000 0.821 62 E CA 0.325 56.764 56.400 0.065 0.000 1.354 62 E CB 0.767 30.444 29.700 -0.039 0.000 1.336 62 E HN 0.502 nan 8.360 nan 0.000 0.675 63 S N 0.206 115.982 115.700 0.127 0.000 2.579 63 S HA 0.591 5.061 4.470 -0.000 0.000 0.272 63 S C -1.669 173.075 174.600 0.239 0.000 1.141 63 S CA -1.081 57.190 58.200 0.119 0.000 0.843 63 S CB 1.498 64.691 63.200 -0.012 0.000 1.122 63 S HN 0.316 nan 8.310 nan 0.000 0.468 64 W N 0.113 121.445 121.300 0.053 0.000 2.950 64 W HA 0.830 5.490 4.660 0.000 0.000 0.340 64 W C -1.930 174.611 176.519 0.036 0.000 1.139 64 W CA -0.995 56.381 57.345 0.051 0.000 1.188 64 W CB 1.093 30.579 29.460 0.042 0.000 1.426 64 W HN 0.742 nan 8.180 nan 0.000 0.531 65 K N 1.628 122.096 120.400 0.113 0.000 2.501 65 K HA 0.361 4.681 4.320 -0.000 0.000 0.252 65 K C -1.278 175.436 176.600 0.189 0.000 0.934 65 K CA -0.754 55.496 56.287 -0.062 0.000 0.797 65 K CB 2.661 35.112 32.500 -0.082 0.000 1.270 65 K HN 0.606 nan 8.250 nan 0.000 0.431 66 Q N 1.364 121.279 119.800 0.192 0.000 2.333 66 Q HA 0.337 4.677 4.340 -0.000 0.000 0.268 66 Q C -1.199 174.862 176.000 0.101 0.000 1.007 66 Q CA -0.293 55.635 55.803 0.209 0.000 0.810 66 Q CB 1.258 30.182 28.738 0.309 0.000 1.264 66 Q HN 0.668 nan 8.270 nan 0.000 0.452 67 E N 3.152 123.395 120.200 0.071 0.000 2.186 67 E HA 0.419 4.769 4.350 -0.000 0.000 0.255 67 E C 0.148 176.772 176.600 0.040 0.000 0.881 67 E CA -0.095 56.330 56.400 0.042 0.000 0.752 67 E CB 1.572 31.289 29.700 0.028 0.000 1.176 67 E HN 0.990 nan 8.360 nan 0.000 0.421 68 G N 2.970 111.792 108.800 0.037 0.000 2.565 68 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.295 68 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.295 68 G C 0.832 175.752 174.900 0.033 0.000 1.165 68 G CA 0.610 45.728 45.100 0.030 0.000 0.977 68 G HN 0.651 nan 8.290 nan 0.000 0.546 69 T N -1.478 113.090 114.554 0.024 0.000 3.176 69 T HA 0.555 4.905 4.350 -0.000 0.000 0.263 69 T C 0.469 175.180 174.700 0.017 0.000 1.021 69 T CA 1.001 63.110 62.100 0.016 0.000 0.905 69 T CB 0.369 69.240 68.868 0.005 0.000 1.057 69 T HN 0.612 nan 8.240 nan 0.000 0.558 70 K N 1.216 121.634 120.400 0.031 0.000 2.156 70 K HA 0.597 4.917 4.320 -0.000 0.000 0.271 70 K C -1.260 175.377 176.600 0.061 0.000 0.995 70 K CA -1.040 55.269 56.287 0.037 0.000 0.890 70 K CB 0.956 33.477 32.500 0.036 0.000 1.073 70 K HN 0.179 nan 8.250 nan 0.000 0.454 71 L N 5.582 126.844 121.223 0.064 0.000 2.322 71 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 71 L C -1.539 175.402 176.870 0.117 0.000 1.014 71 L CA -0.444 54.458 54.840 0.103 0.000 0.815 71 L CB 1.371 43.471 42.059 0.067 0.000 1.247 71 L HN 0.561 nan 8.230 nan 0.000 0.421 72 I N 5.951 126.611 120.570 0.150 0.000 2.389 72 I HA 0.462 4.632 4.170 -0.000 0.000 0.288 72 I C -0.754 175.481 176.117 0.198 0.000 0.999 72 I CA -0.103 61.283 61.300 0.144 0.000 1.129 72 I CB 1.575 39.632 38.000 0.096 0.000 1.288 72 I HN 0.416 nan 8.210 nan 0.000 0.444 73 L N 5.606 126.973 121.223 0.240 0.000 2.346 73 L HA 0.810 5.150 4.340 -0.000 0.000 0.274 73 L C 0.013 177.060 176.870 0.295 0.000 1.007 73 L CA -0.549 54.489 54.840 0.331 0.000 0.818 73 L CB 2.263 44.591 42.059 0.448 0.000 1.284 73 L HN 0.670 nan 8.230 nan 0.000 0.424 74 T N -0.991 113.672 114.554 0.180 0.000 2.906 74 T HA 0.947 5.297 4.350 -0.000 0.000 0.295 74 T C -0.278 174.178 174.700 -0.406 0.000 1.075 74 T CA -0.253 61.759 62.100 -0.146 0.000 1.005 74 T CB 2.553 71.349 68.868 -0.121 0.000 1.136 74 T HN 0.943 nan 8.240 nan 0.000 0.498 75 G N 0.830 109.008 108.800 -1.038 0.000 2.356 75 G HA2 0.558 4.518 3.960 -0.000 0.000 0.281 75 G HA3 0.558 4.518 3.960 -0.000 0.000 0.281 75 G C -2.075 172.162 174.900 -1.105 0.000 1.246 75 G CA -0.615 43.900 45.100 -0.975 0.000 0.889 75 G HN 1.046 nan 8.290 nan 0.000 0.486 76 K N -1.002 119.073 120.400 -0.542 0.000 2.502 76 K HA 0.748 5.068 4.320 -0.000 0.000 0.257 76 K C -0.752 175.929 176.600 0.135 0.000 0.938 76 K CA -0.601 55.602 56.287 -0.141 0.000 0.819 76 K CB 2.119 34.558 32.500 -0.101 0.000 1.333 76 K HN 0.991 nan 8.250 nan 0.000 0.434 77 S N 1.990 117.813 115.700 0.204 0.000 2.549 77 S HA 0.602 5.072 4.470 -0.000 0.000 0.297 77 S C -0.055 174.583 174.600 0.064 0.000 1.115 77 S CA -0.920 57.356 58.200 0.127 0.000 1.059 77 S CB 0.580 63.833 63.200 0.089 0.000 1.046 77 S HN 0.561 nan 8.310 nan 0.000 0.506 78 I N 2.340 122.935 120.570 0.043 0.000 2.354 78 I HA 0.547 4.717 4.170 -0.000 0.000 0.292 78 I C 0.935 177.065 176.117 0.022 0.000 0.989 78 I CA -0.567 60.750 61.300 0.028 0.000 1.188 78 I CB 1.473 39.488 38.000 0.025 0.000 1.342 78 I HN 0.907 nan 8.210 nan 0.000 0.457 79 G N 3.257 112.067 108.800 0.018 0.000 2.782 79 G HA2 0.081 4.041 3.960 -0.000 0.000 0.201 79 G HA3 0.081 4.041 3.960 -0.000 0.000 0.201 79 G C 0.564 175.471 174.900 0.011 0.000 1.374 79 G CA -0.214 44.894 45.100 0.014 0.000 1.039 79 G HN 0.540 nan 8.290 nan 0.000 0.576 80 N N -0.574 118.132 118.700 0.009 0.000 2.043 80 N HA -0.018 4.722 4.740 -0.000 0.000 0.193 80 N C 1.866 177.381 175.510 0.008 0.000 1.037 80 N CA 2.505 55.560 53.050 0.008 0.000 0.851 80 N CB -0.207 38.284 38.487 0.007 0.000 1.027 80 N HN 0.487 nan 8.380 nan 0.000 0.422 81 G N -2.159 106.646 108.800 0.008 0.000 2.798 81 G HA2 0.158 4.118 3.960 -0.000 0.000 0.202 81 G HA3 0.158 4.118 3.960 -0.000 0.000 0.202 81 G C 0.113 175.018 174.900 0.009 0.000 1.149 81 G CA 0.471 45.575 45.100 0.008 0.000 0.713 81 G HN 0.565 nan 8.290 nan 0.000 0.749 82 Q N 1.668 121.473 119.800 0.009 0.000 2.275 82 Q HA 0.439 4.779 4.340 -0.000 0.000 0.293 82 Q C 0.513 176.522 176.000 0.014 0.000 1.129 82 Q CA 0.628 56.437 55.803 0.010 0.000 0.971 82 Q CB -1.384 27.360 28.738 0.010 0.000 1.098 82 Q HN 0.849 nan 8.270 nan 0.000 0.386 83 T N 0.448 115.010 114.554 0.012 0.000 2.806 83 T HA 0.735 5.085 4.350 -0.000 0.000 0.290 83 T C -0.035 174.675 174.700 0.017 0.000 0.966 83 T CA -0.751 61.358 62.100 0.015 0.000 1.060 83 T CB 0.632 69.504 68.868 0.006 0.000 0.927 83 T HN 0.573 nan 8.240 nan 0.000 0.485 84 I N 2.034 122.623 120.570 0.033 0.000 2.499 84 I HA 0.369 4.539 4.170 -0.000 0.000 0.288 84 I C 0.276 176.423 176.117 0.049 0.000 1.048 84 I CA -0.943 60.381 61.300 0.039 0.000 1.062 84 I CB 1.879 39.912 38.000 0.055 0.000 1.238 84 I HN 0.720 nan 8.210 nan 0.000 0.426 85 E N 4.997 125.198 120.200 0.000 0.000 2.390 85 E HA 0.390 4.740 4.350 -0.000 0.000 0.261 85 E C -0.961 175.652 176.600 0.023 0.000 1.076 85 E CA 0.107 56.463 56.400 -0.073 0.000 0.905 85 E CB 1.309 30.951 29.700 -0.096 0.000 0.984 85 E HN 0.421 nan 8.360 nan 0.000 0.427 86 F N -1.680 118.246 119.950 -0.040 0.000 2.626 86 F HA 0.648 5.175 4.527 -0.000 0.000 0.311 86 F C -1.147 174.648 175.800 -0.008 0.000 1.088 86 F CA -1.221 56.763 58.000 -0.027 0.000 0.949 86 F CB 0.959 39.934 39.000 -0.040 0.000 1.322 86 F HN 0.000 nan 8.300 nan 0.000 0.461 87 V N 1.973 122.062 119.914 0.291 0.000 2.525 87 V HA 0.416 4.536 4.120 -0.000 0.000 0.299 87 V C -1.472 174.788 176.094 0.277 0.000 1.034 87 V CA -0.534 61.894 62.300 0.213 0.000 0.863 87 V CB 1.548 33.429 31.823 0.097 0.000 0.999 87 V HN 0.769 nan 8.190 nan 0.000 0.423 88 D N 2.579 123.170 120.400 0.320 0.000 2.362 88 D HA 0.704 5.344 4.640 -0.000 0.000 0.247 88 D C -0.044 176.359 176.300 0.173 0.000 1.050 88 D CA -0.116 54.020 54.000 0.227 0.000 0.839 88 D CB 2.525 43.473 40.800 0.247 0.000 1.283 88 D HN 0.513 nan 8.370 nan 0.000 0.477 92 I N 2.652 123.206 120.570 -0.028 0.000 2.379 92 I HA 0.082 4.252 4.170 -0.000 0.000 0.290 92 I C 1.519 177.606 176.117 -0.050 0.000 1.063 92 I CA -0.183 61.083 61.300 -0.057 0.000 1.351 92 I CB 0.750 38.712 38.000 -0.062 0.000 1.410 92 I HN 0.073 nan 8.210 nan 0.000 0.505 93 K N 5.514 125.879 120.400 -0.060 0.000 2.334 93 K HA 0.216 4.536 4.320 -0.000 0.000 0.195 93 K C 0.558 177.129 176.600 -0.048 0.000 1.045 93 K CA 0.412 56.671 56.287 -0.047 0.000 1.004 93 K CB 0.342 32.814 32.500 -0.046 0.000 0.837 93 K HN 0.529 nan 8.250 nan 0.000 0.510 94 R N 0.274 120.733 120.500 -0.068 0.000 2.561 94 R HA 0.336 4.676 4.340 -0.000 0.000 0.266 94 R C -2.093 174.150 176.300 -0.094 0.000 1.091 94 R CA -0.608 55.456 56.100 -0.060 0.000 0.927 94 R CB 1.119 31.391 30.300 -0.047 0.000 1.240 94 R HN -0.029 nan 8.270 nan 0.000 0.449 95 L N 3.677 124.862 121.223 -0.064 0.000 2.611 95 L HA 0.469 4.809 4.340 -0.000 0.000 0.263 95 L C -1.195 175.682 176.870 0.012 0.000 0.969 95 L CA 0.138 54.935 54.840 -0.073 0.000 0.894 95 L CB 1.809 43.819 42.059 -0.082 0.000 1.229 95 L HN 0.884 nan 8.230 nan 0.000 0.416 96 T N 0.694 115.289 114.554 0.069 0.000 2.724 96 T HA 0.756 5.106 4.350 -0.000 0.000 0.274 96 T C 1.069 175.875 174.700 0.176 0.000 0.984 96 T CA -0.130 62.028 62.100 0.097 0.000 1.024 96 T CB 1.196 70.110 68.868 0.076 0.000 1.320 96 T HN 0.580 nan 8.240 nan 0.000 0.555 97 A N -0.073 122.819 122.820 0.120 0.000 2.070 97 A HA 0.036 4.356 4.320 -0.000 0.000 0.220 97 A C 1.516 179.163 177.584 0.104 0.000 1.159 97 A CA 1.604 53.700 52.037 0.098 0.000 0.656 97 A CB -0.727 18.297 19.000 0.041 0.000 0.800 97 A HN 0.828 nan 8.150 nan 0.000 0.453 98 D N -1.964 118.529 120.400 0.154 0.000 2.500 98 D HA 0.189 4.829 4.640 -0.000 0.000 0.217 98 D C -0.183 176.305 176.300 0.314 0.000 1.159 98 D CA 0.440 54.529 54.000 0.148 0.000 0.828 98 D CB 0.661 41.508 40.800 0.077 0.000 1.039 98 D HN 0.256 nan 8.370 nan 0.000 0.512 99 S N 0.756 116.685 115.700 0.382 0.000 2.548 99 S HA 0.581 5.051 4.470 -0.000 0.000 0.276 99 S C -1.924 172.690 174.600 0.023 0.000 1.129 99 S CA -0.686 57.672 58.200 0.264 0.000 0.931 99 S CB 1.373 64.641 63.200 0.114 0.000 1.068 99 S HN 0.023 nan 8.310 nan 0.000 0.480 100 L N 5.693 126.804 121.223 -0.187 0.000 2.406 100 L HA 0.737 5.077 4.340 -0.000 0.000 0.270 100 L C -1.567 175.170 176.870 -0.222 0.000 0.982 100 L CA -0.344 54.196 54.840 -0.500 0.000 0.843 100 L CB 1.580 42.865 42.059 -1.289 0.000 1.225 100 L HN 0.505 nan 8.230 nan 0.000 0.412 101 V N 6.332 126.142 119.914 -0.172 0.000 2.417 101 V HA 0.583 4.703 4.120 -0.000 0.000 0.291 101 V C -0.133 175.887 176.094 -0.123 0.000 1.024 101 V CA -0.465 61.760 62.300 -0.126 0.000 0.861 101 V CB 1.652 33.423 31.823 -0.086 0.000 0.985 101 V HN 0.636 nan 8.190 nan 0.000 0.436 102 L N 3.730 124.882 121.223 -0.118 0.000 2.354 102 L HA 0.676 5.016 4.340 -0.000 0.000 0.264 102 L C -0.680 176.147 176.870 -0.071 0.000 1.008 102 L CA -0.503 54.285 54.840 -0.087 0.000 0.819 102 L CB 2.396 44.413 42.059 -0.070 0.000 1.339 102 L HN 0.564 nan 8.230 nan 0.000 0.420 103 D N 1.686 122.058 120.400 -0.046 0.000 2.492 103 D HA 0.154 4.794 4.640 -0.000 0.000 0.248 103 D C -1.423 174.865 176.300 -0.019 0.000 1.101 103 D CA -0.343 53.635 54.000 -0.036 0.000 0.840 103 D CB 1.793 42.575 40.800 -0.031 0.000 1.209 103 D HN 0.379 nan 8.370 nan 0.000 0.524 104 N N 3.551 122.240 118.700 -0.018 0.000 2.707 104 N HA 0.060 4.800 4.740 -0.000 0.000 0.235 104 N C -0.601 174.905 175.510 -0.007 0.000 1.028 104 N CA -0.035 53.013 53.050 -0.003 0.000 0.906 104 N CB 0.433 38.921 38.487 0.002 0.000 1.131 104 N HN 0.473 nan 8.380 nan 0.000 0.509 105 Q N 1.246 121.044 119.800 -0.003 0.000 2.423 105 Q HA -0.221 4.119 4.340 -0.000 0.000 0.332 105 Q C 0.443 176.437 176.000 -0.010 0.000 1.355 105 Q CA 1.061 56.862 55.803 -0.004 0.000 0.947 105 Q CB -1.680 27.058 28.738 0.000 0.000 1.189 105 Q HN 0.996 nan 8.270 nan 0.000 0.418 109 I N 3.408 123.886 120.570 -0.154 0.000 2.433 109 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 109 I C -0.143 175.788 176.117 -0.310 0.000 1.001 109 I CA -0.442 60.695 61.300 -0.272 0.000 1.119 109 I CB 1.736 39.515 38.000 -0.369 0.000 1.289 109 I HN 0.320 nan 8.210 nan 0.000 0.438 110 R N 5.324 125.625 120.500 -0.332 0.000 2.360 110 R HA 0.560 4.900 4.340 -0.000 0.000 0.318 110 R C -1.498 174.666 176.300 -0.228 0.000 0.950 110 R CA -0.741 55.230 56.100 -0.216 0.000 0.837 110 R CB 1.260 31.495 30.300 -0.108 0.000 1.165 110 R HN 0.413 nan 8.270 nan 0.000 0.458 111 Y N 0.574 120.870 120.300 -0.007 0.000 2.487 111 Y HA 0.612 5.162 4.550 -0.000 0.000 0.337 111 Y C 0.265 176.297 175.900 0.221 0.000 1.076 111 Y CA -0.936 57.224 58.100 0.101 0.000 1.115 111 Y CB 2.086 40.626 38.460 0.134 0.000 1.235 111 Y HN 0.585 nan 8.280 nan 0.000 0.468 112 A N 2.208 125.300 122.820 0.454 0.000 2.337 112 A HA 0.645 4.965 4.320 -0.000 0.000 0.329 112 A C -0.858 176.866 177.584 0.233 0.000 1.146 112 A CA -1.022 51.208 52.037 0.322 0.000 0.800 112 A CB 0.932 20.027 19.000 0.160 0.000 1.220 112 A HN 0.665 nan 8.150 nan 0.000 0.472 113 K N 1.544 121.947 120.400 0.006 0.000 2.368 113 K HA 0.183 4.503 4.320 -0.000 0.000 0.282 113 K C 0.451 176.877 176.600 -0.290 0.000 1.035 113 K CA 0.166 56.139 56.287 -0.525 0.000 0.973 113 K CB 0.400 32.517 32.500 -0.638 0.000 0.957 113 K HN 0.800 nan 8.250 nan 0.000 0.474 114 Q N 0.000 119.603 119.800 -0.329 0.000 2.315 114 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 114 Q CA 0.000 55.685 55.803 -0.196 0.000 1.022 114 Q CB 0.000 28.631 28.738 -0.178 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481