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 3pys_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.291 177.300 -0.015 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 3 K N 2.153 122.539 120.400 -0.022 0.000 2.319 3 K HA 0.048 4.368 4.320 0.000 0.000 0.277 3 K C 0.618 177.209 176.600 -0.014 0.000 1.111 3 K CA -0.032 56.234 56.287 -0.035 0.000 1.093 3 K CB 0.481 32.951 32.500 -0.049 0.000 0.910 3 K HN 0.344 nan 8.250 nan 0.000 0.452 4 K N 1.903 122.303 120.400 -0.000 0.000 2.591 4 K HA -0.066 4.255 4.320 0.000 0.000 0.280 4 K C -0.599 176.045 176.600 0.073 0.000 0.964 4 K CA 0.302 56.612 56.287 0.038 0.000 1.014 4 K CB 0.479 33.021 32.500 0.070 0.000 0.877 4 K HN 0.275 nan 8.250 nan 0.000 0.502 5 V N 4.731 124.671 119.914 0.043 0.000 3.049 5 V HA 0.551 4.671 4.120 0.000 0.000 0.309 5 V C -0.926 175.139 176.094 -0.048 0.000 1.148 5 V CA -1.021 61.294 62.300 0.025 0.000 0.990 5 V CB 1.761 33.587 31.823 0.005 0.000 1.039 5 V HN 0.697 nan 8.190 nan 0.000 0.430 6 L N 1.855 123.012 121.223 -0.110 0.000 2.472 6 L HA 0.685 5.025 4.340 0.000 0.000 0.260 6 L C -0.430 176.334 176.870 -0.176 0.000 0.963 6 L CA -0.627 54.099 54.840 -0.189 0.000 0.829 6 L CB 2.755 44.585 42.059 -0.382 0.000 1.348 6 L HN 0.742 nan 8.230 nan 0.000 0.408 7 T N -0.734 113.737 114.554 -0.138 0.000 2.749 7 T HA 0.794 5.144 4.350 0.000 0.000 0.287 7 T C 0.092 174.717 174.700 -0.126 0.000 0.970 7 T CA -0.656 61.371 62.100 -0.120 0.000 0.980 7 T CB 1.645 70.466 68.868 -0.079 0.000 0.924 7 T HN 0.831 nan 8.240 nan 0.000 0.456 8 G N 0.873 109.591 108.800 -0.136 0.000 2.690 8 G HA2 0.587 4.547 3.960 0.000 0.000 0.293 8 G HA3 0.587 4.547 3.960 0.000 0.000 0.293 8 G C -0.971 173.866 174.900 -0.105 0.000 1.399 8 G CA -0.805 44.225 45.100 -0.117 0.000 0.890 8 G HN 0.929 nan 8.290 nan 0.000 0.485 9 V N 1.030 120.893 119.914 -0.086 0.000 2.649 9 V HA 0.614 4.734 4.120 0.000 0.000 0.292 9 V C 0.424 176.471 176.094 -0.080 0.000 1.055 9 V CA -0.477 61.781 62.300 -0.071 0.000 1.023 9 V CB 1.292 33.087 31.823 -0.045 0.000 0.992 9 V HN 0.717 nan 8.190 nan 0.000 0.480 10 V N 5.921 125.799 119.914 -0.060 0.000 2.715 10 V HA 0.247 4.367 4.120 0.000 0.000 0.299 10 V C 0.784 176.866 176.094 -0.021 0.000 1.054 10 V CA 1.100 63.375 62.300 -0.042 0.000 1.077 10 V CB 1.633 33.447 31.823 -0.015 0.000 0.972 10 V HN 0.867 nan 8.190 nan 0.000 0.484 11 V N 4.682 124.585 119.914 -0.018 0.000 3.432 11 V HA 0.421 4.541 4.120 0.000 0.000 0.290 11 V C -0.075 176.067 176.094 0.081 0.000 1.591 11 V CA 0.912 63.221 62.300 0.014 0.000 1.069 11 V CB 0.792 32.528 31.823 -0.145 0.000 0.892 11 V HN 0.948 nan 8.190 nan 0.000 0.436 12 S N 0.367 116.101 115.700 0.056 0.000 2.579 12 S HA 0.260 4.730 4.470 0.000 0.000 0.290 12 S C -0.704 173.928 174.600 0.054 0.000 1.123 12 S CA 0.132 58.373 58.200 0.069 0.000 0.894 12 S CB 1.657 64.908 63.200 0.085 0.000 1.095 12 S HN 0.473 nan 8.310 nan 0.000 0.450 13 D N 2.247 122.678 120.400 0.052 0.000 2.500 13 D HA 0.141 4.781 4.640 0.000 0.000 0.217 13 D C 0.571 176.897 176.300 0.042 0.000 1.159 13 D CA -0.257 53.772 54.000 0.048 0.000 0.828 13 D CB 0.108 40.935 40.800 0.045 0.000 1.039 13 D HN 0.360 nan 8.370 nan 0.000 0.512 14 K N 0.351 120.777 120.400 0.043 0.000 2.585 14 K HA 0.107 4.427 4.320 0.000 0.000 0.194 14 K C 0.863 177.486 176.600 0.038 0.000 1.037 14 K CA 0.404 56.714 56.287 0.038 0.000 0.964 14 K CB -0.202 32.322 32.500 0.039 0.000 0.787 14 K HN 0.280 nan 8.250 nan 0.000 0.488 15 M N 0.748 120.374 119.600 0.043 0.000 2.342 15 M HA 0.105 4.585 4.480 0.000 0.000 0.332 15 M C -0.348 175.978 176.300 0.043 0.000 1.166 15 M CA -0.278 55.049 55.300 0.045 0.000 1.086 15 M CB 1.263 33.896 32.600 0.054 0.000 1.541 15 M HN -0.009 nan 8.290 nan 0.000 0.462 16 Q N 2.967 122.793 119.800 0.044 0.000 2.324 16 Q HA 0.106 4.446 4.340 0.000 0.000 0.257 16 Q C -0.437 175.597 176.000 0.055 0.000 1.080 16 Q CA 0.135 55.963 55.803 0.043 0.000 0.907 16 Q CB 0.145 28.907 28.738 0.041 0.000 1.274 16 Q HN 0.581 nan 8.270 nan 0.000 0.434 17 K N -0.242 120.180 120.400 0.037 0.000 3.341 17 K HA -0.152 4.168 4.320 0.000 0.000 0.305 17 K C -0.526 176.100 176.600 0.044 0.000 1.270 17 K CA 0.988 57.285 56.287 0.017 0.000 0.897 17 K CB -1.450 31.080 32.500 0.050 0.000 1.264 17 K HN 0.527 nan 8.250 nan 0.000 0.468 18 T N 0.043 114.637 114.554 0.067 0.000 2.907 18 T HA 0.694 5.044 4.350 0.000 0.000 0.292 18 T C -0.561 174.180 174.700 0.068 0.000 1.043 18 T CA -0.469 61.685 62.100 0.091 0.000 1.003 18 T CB 2.529 71.460 68.868 0.105 0.000 1.084 18 T HN 0.164 nan 8.240 nan 0.000 0.483 19 V N -0.835 119.121 119.914 0.070 0.000 2.932 19 V HA 0.697 4.817 4.120 0.000 0.000 0.307 19 V C -0.437 175.681 176.094 0.039 0.000 1.147 19 V CA -0.990 61.341 62.300 0.052 0.000 0.951 19 V CB 1.681 33.532 31.823 0.047 0.000 1.031 19 V HN 0.854 nan 8.190 nan 0.000 0.426 20 T N 3.469 118.038 114.554 0.025 0.000 2.743 20 T HA 0.619 4.969 4.350 0.000 0.000 0.293 20 T C -0.153 174.525 174.700 -0.037 0.000 0.945 20 T CA -0.257 61.844 62.100 0.002 0.000 1.030 20 T CB 1.112 69.983 68.868 0.004 0.000 0.912 20 T HN 0.709 nan 8.240 nan 0.000 0.483 21 V N 4.914 124.804 119.914 -0.040 0.000 2.448 21 V HA 0.492 4.612 4.120 0.000 0.000 0.295 21 V C -0.408 175.642 176.094 -0.075 0.000 1.025 21 V CA -0.989 61.267 62.300 -0.073 0.000 0.859 21 V CB 1.628 33.398 31.823 -0.089 0.000 0.988 21 V HN 0.645 nan 8.190 nan 0.000 0.431 22 L N 6.724 127.868 121.223 -0.131 0.000 2.307 22 L HA 0.773 5.113 4.340 0.000 0.000 0.284 22 L C -0.497 176.321 176.870 -0.087 0.000 1.023 22 L CA -0.042 54.714 54.840 -0.141 0.000 0.810 22 L CB 1.795 43.679 42.059 -0.292 0.000 1.231 22 L HN 0.487 nan 8.230 nan 0.000 0.423 23 V N 3.840 123.733 119.914 -0.035 0.000 2.398 23 V HA 0.401 4.521 4.120 0.000 0.000 0.282 23 V C -0.262 175.829 176.094 -0.004 0.000 1.014 23 V CA -0.825 61.450 62.300 -0.041 0.000 0.838 23 V CB 0.973 32.741 31.823 -0.093 0.000 1.018 23 V HN 0.734 nan 8.190 nan 0.000 0.432 24 E N 4.554 124.752 120.200 -0.004 0.000 2.299 24 E HA 0.321 4.671 4.350 0.000 0.000 0.272 24 E C 0.210 176.826 176.600 0.027 0.000 1.043 24 E CA -0.326 56.090 56.400 0.025 0.000 0.895 24 E CB 1.075 30.793 29.700 0.031 0.000 1.011 24 E HN 0.766 nan 8.360 nan 0.000 0.432 25 R N 2.148 122.676 120.500 0.047 0.000 2.606 25 R HA 0.396 4.736 4.340 0.000 0.000 0.249 25 R C -0.154 176.232 176.300 0.143 0.000 1.127 25 R CA -0.806 55.329 56.100 0.058 0.000 1.133 25 R CB 0.800 31.107 30.300 0.011 0.000 1.243 25 R HN 0.486 nan 8.270 nan 0.000 0.558 26 Q N -0.026 119.888 119.800 0.191 0.000 2.501 26 Q HA 0.632 4.972 4.340 0.000 0.000 0.288 26 Q C -1.128 175.140 176.000 0.446 0.000 1.051 26 Q CA -1.111 54.876 55.803 0.306 0.000 0.788 26 Q CB 2.482 31.308 28.738 0.146 0.000 1.469 26 Q HN 0.768 nan 8.270 nan 0.000 0.416 27 F N -3.676 116.290 119.950 0.026 0.000 3.032 27 F HA 0.646 5.173 4.527 0.000 0.000 0.331 27 F C -3.317 172.507 175.800 0.039 0.000 1.125 27 F CA -2.001 56.014 58.000 0.024 0.000 0.873 27 F CB 0.827 39.835 39.000 0.013 0.000 1.374 27 F HN 0.333 nan 8.300 nan 0.000 0.452 28 P HA 0.217 nan 4.420 nan 0.000 0.301 28 P C -1.364 175.814 177.300 -0.203 0.000 1.337 28 P CA -0.126 62.869 63.100 -0.174 0.000 0.889 28 P CB 1.124 32.816 31.700 -0.012 0.000 1.050 29 H N 5.998 124.915 119.070 -0.255 0.000 3.026 29 H HA 0.043 4.599 4.556 0.000 0.000 0.289 29 H C -1.185 174.114 175.328 -0.049 0.000 1.022 29 H CA -1.203 54.764 56.048 -0.135 0.000 1.477 29 H CB 0.432 30.179 29.762 -0.025 0.000 1.510 29 H HN 0.223 nan 8.280 nan 0.000 0.535 30 P HA -0.227 nan 4.420 nan 0.000 0.219 30 P C 1.101 178.362 177.300 -0.064 0.000 1.147 30 P CA 1.058 64.069 63.100 -0.148 0.000 0.821 30 P CB 0.340 31.907 31.700 -0.223 0.000 0.771 31 L N -4.777 116.506 121.223 0.100 0.000 3.017 31 L HA 0.267 4.607 4.340 0.000 0.000 0.265 31 L C 1.376 177.981 176.870 -0.442 0.000 1.128 31 L CA 0.670 55.350 54.840 -0.267 0.000 0.984 31 L CB 0.074 41.766 42.059 -0.612 0.000 1.464 31 L HN -0.239 nan 8.230 nan 0.000 0.556 32 Y N -1.243 119.198 120.300 0.235 0.000 2.500 32 Y HA 0.496 5.046 4.550 0.000 0.000 0.246 32 Y C 1.896 177.793 175.900 -0.006 0.000 1.146 32 Y CA 0.076 58.139 58.100 -0.061 0.000 1.230 32 Y CB 0.696 38.911 38.460 -0.408 0.000 1.214 32 Y HN 0.137 nan 8.280 nan 0.000 0.526 33 G N 1.617 110.510 108.800 0.155 0.000 4.328 33 G HA2 -0.497 3.463 3.960 0.000 0.000 0.222 33 G HA3 -0.497 3.463 3.960 0.000 0.000 0.222 33 G C 0.628 175.550 174.900 0.038 0.000 1.366 33 G CA 0.672 45.816 45.100 0.073 0.000 1.115 33 G HN 0.381 nan 8.290 nan 0.000 0.667 34 K N 1.440 121.861 120.400 0.034 0.000 2.419 34 K HA 0.088 4.408 4.320 0.000 0.000 0.258 34 K C 0.562 177.135 176.600 -0.044 0.000 1.089 34 K CA 0.305 56.590 56.287 -0.004 0.000 1.180 34 K CB -0.082 32.411 32.500 -0.013 0.000 0.778 34 K HN 0.479 nan 8.250 nan 0.000 0.492 35 V N 7.434 127.316 119.914 -0.055 0.000 2.509 35 V HA -0.055 4.065 4.120 0.000 0.000 0.297 35 V C 0.808 176.819 176.094 -0.137 0.000 1.014 35 V CA 0.430 62.669 62.300 -0.101 0.000 1.127 35 V CB -0.723 31.075 31.823 -0.041 0.000 0.925 35 V HN 0.630 nan 8.190 nan 0.000 0.480 36 I N 2.329 122.719 120.570 -0.300 0.000 2.863 36 I HA 0.719 4.889 4.170 0.000 0.000 0.311 36 I C -0.294 175.757 176.117 -0.110 0.000 1.026 36 I CA -1.140 60.025 61.300 -0.226 0.000 1.077 36 I CB 1.953 39.799 38.000 -0.257 0.000 1.262 36 I HN 0.362 nan 8.210 nan 0.000 0.461 37 K N 2.727 123.155 120.400 0.045 0.000 2.426 37 K HA 0.618 4.938 4.320 0.000 0.000 0.254 37 K C -1.068 175.647 176.600 0.191 0.000 0.936 37 K CA -0.689 55.686 56.287 0.146 0.000 0.801 37 K CB 2.433 34.983 32.500 0.084 0.000 1.139 37 K HN 0.603 nan 8.250 nan 0.000 0.424 38 R N 0.353 120.999 120.500 0.244 0.000 2.855 38 R HA 0.512 4.852 4.340 0.000 0.000 0.266 38 R C -1.357 175.008 176.300 0.108 0.000 1.034 38 R CA -0.473 55.734 56.100 0.177 0.000 0.944 38 R CB 2.065 32.492 30.300 0.212 0.000 1.219 38 R HN 0.782 nan 8.270 nan 0.000 0.474 39 S N 0.312 116.056 115.700 0.074 0.000 2.570 39 S HA 0.575 5.045 4.470 0.000 0.000 0.270 39 S C -1.558 173.056 174.600 0.024 0.000 1.149 39 S CA -1.025 57.203 58.200 0.046 0.000 0.837 39 S CB 2.170 65.392 63.200 0.036 0.000 1.124 39 S HN 0.506 nan 8.310 nan 0.000 0.465 40 K N 0.473 120.885 120.400 0.020 0.000 2.477 40 K HA 0.463 4.783 4.320 0.000 0.000 0.255 40 K C -1.509 175.059 176.600 -0.054 0.000 0.952 40 K CA -0.726 55.533 56.287 -0.045 0.000 0.826 40 K CB 1.827 34.264 32.500 -0.104 0.000 1.331 40 K HN 0.751 nan 8.250 nan 0.000 0.437 41 K N 2.285 122.591 120.400 -0.157 0.000 2.156 41 K HA 0.292 4.612 4.320 0.000 0.000 0.271 41 K C -1.171 175.290 176.600 -0.230 0.000 0.995 41 K CA -0.578 55.631 56.287 -0.130 0.000 0.890 41 K CB 0.899 33.324 32.500 -0.125 0.000 1.073 41 K HN 0.346 nan 8.250 nan 0.000 0.454 42 Y N 1.111 121.309 120.300 -0.169 0.000 2.485 42 Y HA 0.286 4.836 4.550 0.000 0.000 0.345 42 Y C -0.406 175.438 175.900 -0.092 0.000 0.998 42 Y CA -1.141 56.852 58.100 -0.179 0.000 1.059 42 Y CB 1.243 39.464 38.460 -0.398 0.000 1.234 42 Y HN 0.289 nan 8.280 nan 0.000 0.461 43 L N 3.236 124.531 121.223 0.120 0.000 2.315 43 L HA 0.572 4.912 4.340 0.000 0.000 0.278 43 L C 0.190 177.162 176.870 0.170 0.000 1.088 43 L CA -0.511 54.397 54.840 0.114 0.000 0.899 43 L CB -0.487 41.626 42.059 0.089 0.000 1.277 43 L HN 0.751 nan 8.230 nan 0.000 0.431 44 A N 2.636 125.540 122.820 0.140 0.000 2.286 44 A HA 0.485 4.805 4.320 0.000 0.000 0.286 44 A C -0.629 177.068 177.584 0.190 0.000 1.097 44 A CA -0.327 51.810 52.037 0.166 0.000 0.821 44 A CB 0.250 19.298 19.000 0.080 0.000 1.076 44 A HN 0.716 nan 8.150 nan 0.000 0.490 45 H N -0.251 118.878 119.070 0.098 0.000 2.472 45 H HA 0.574 5.130 4.556 0.000 0.000 0.335 45 H C -1.335 174.054 175.328 0.101 0.000 1.136 45 H CA -0.299 55.801 56.048 0.086 0.000 1.264 45 H CB 1.440 31.247 29.762 0.075 0.000 1.486 45 H HN 0.512 nan 8.280 nan 0.000 0.517 46 D N 5.176 125.254 120.400 -0.537 0.000 2.823 46 D HA 0.141 4.781 4.640 0.000 0.000 0.255 46 D C -2.194 173.889 176.300 -0.362 0.000 1.257 46 D CA -1.567 52.260 54.000 -0.289 0.000 0.803 46 D CB 0.767 41.576 40.800 0.016 0.000 1.384 46 D HN 0.389 nan 8.370 nan 0.000 0.541 47 P HA -0.107 nan 4.420 nan 0.000 0.223 47 P C 0.558 177.801 177.300 -0.095 0.000 1.144 47 P CA 0.902 63.869 63.100 -0.221 0.000 0.783 47 P CB 0.450 32.126 31.700 -0.040 0.000 0.771 48 E N -0.406 119.733 120.200 -0.102 0.000 2.474 48 E HA 0.024 4.374 4.350 0.000 0.000 0.195 48 E C 0.225 176.770 176.600 -0.092 0.000 1.039 48 E CA -0.241 56.108 56.400 -0.086 0.000 0.881 48 E CB -0.191 29.448 29.700 -0.101 0.000 0.970 48 E HN 0.223 nan 8.360 nan 0.000 0.486 49 E N 0.627 120.778 120.200 -0.081 0.000 2.604 49 E HA -0.331 4.019 4.350 0.000 0.000 0.255 49 E C 1.106 177.654 176.600 -0.086 0.000 1.164 49 E CA 0.923 57.290 56.400 -0.054 0.000 0.737 49 E CB -0.802 28.879 29.700 -0.032 0.000 1.317 49 E HN 0.447 nan 8.360 nan 0.000 0.417 50 K N -0.554 119.736 120.400 -0.183 0.000 1.991 50 K HA -0.125 4.195 4.320 0.000 0.000 0.207 50 K C 0.679 177.108 176.600 -0.285 0.000 1.045 50 K CA 1.040 57.142 56.287 -0.309 0.000 0.937 50 K CB -0.356 31.823 32.500 -0.536 0.000 0.720 50 K HN 0.120 nan 8.250 nan 0.000 0.438 51 Y N 3.840 124.127 120.300 -0.022 0.000 2.620 51 Y HA -0.022 4.528 4.550 0.000 0.000 0.330 51 Y C 0.903 176.797 175.900 -0.011 0.000 1.186 51 Y CA -0.503 57.588 58.100 -0.015 0.000 1.467 51 Y CB 0.467 38.917 38.460 -0.017 0.000 1.262 51 Y HN 0.165 nan 8.280 nan 0.000 0.550 52 K N 2.970 123.448 120.400 0.131 0.000 2.416 52 K HA 0.477 4.797 4.320 0.000 0.000 0.244 52 K C -0.626 176.021 176.600 0.078 0.000 1.044 52 K CA -0.944 55.389 56.287 0.077 0.000 0.972 52 K CB 0.842 33.368 32.500 0.044 0.000 1.286 52 K HN 0.561 nan 8.250 nan 0.000 0.500 53 L N 0.180 121.436 121.223 0.055 0.000 2.479 53 L HA 0.181 4.521 4.340 0.000 0.000 0.270 53 L C 1.198 178.093 176.870 0.043 0.000 1.236 53 L CA 2.313 57.182 54.840 0.048 0.000 0.823 53 L CB -0.410 41.676 42.059 0.044 0.000 1.098 53 L HN 1.035 nan 8.230 nan 0.000 0.500 54 G N 0.992 109.813 108.800 0.035 0.000 2.196 54 G HA2 -0.274 3.686 3.960 0.000 0.000 0.268 54 G HA3 -0.274 3.686 3.960 0.000 0.000 0.268 54 G C 0.075 174.989 174.900 0.022 0.000 0.975 54 G CA 0.448 45.564 45.100 0.027 0.000 0.648 54 G HN 0.761 nan 8.290 nan 0.000 0.538 55 D N 0.004 120.422 120.400 0.029 0.000 2.382 55 D HA 0.457 5.097 4.640 0.000 0.000 0.245 55 D C 0.477 176.765 176.300 -0.021 0.000 1.120 55 D CA -0.066 53.949 54.000 0.025 0.000 0.890 55 D CB 1.824 42.666 40.800 0.070 0.000 1.201 55 D HN 0.116 nan 8.370 nan 0.000 0.433 56 V N 2.352 122.249 119.914 -0.029 0.000 2.398 56 V HA 0.435 4.555 4.120 0.000 0.000 0.286 56 V C 0.161 176.201 176.094 -0.091 0.000 1.026 56 V CA -0.606 61.660 62.300 -0.056 0.000 0.868 56 V CB 1.543 33.344 31.823 -0.037 0.000 0.982 56 V HN 0.381 nan 8.190 nan 0.000 0.443 57 V N 1.805 121.640 119.914 -0.133 0.000 2.925 57 V HA 0.588 4.708 4.120 0.000 0.000 0.311 57 V C -0.484 175.512 176.094 -0.164 0.000 1.104 57 V CA -1.060 61.124 62.300 -0.194 0.000 0.954 57 V CB 1.951 33.575 31.823 -0.333 0.000 1.022 57 V HN 0.789 nan 8.190 nan 0.000 0.427 58 E N 1.931 122.044 120.200 -0.145 0.000 2.313 58 E HA 0.552 4.902 4.350 0.000 0.000 0.276 58 E C -1.375 175.158 176.600 -0.111 0.000 1.031 58 E CA -0.446 55.889 56.400 -0.108 0.000 0.857 58 E CB 1.833 31.494 29.700 -0.064 0.000 1.040 58 E HN 0.514 nan 8.360 nan 0.000 0.408 59 I N 3.678 124.194 120.570 -0.090 0.000 2.498 59 I HA 0.347 4.517 4.170 0.000 0.000 0.290 59 I C -0.781 175.404 176.117 0.114 0.000 1.032 59 I CA -0.459 60.823 61.300 -0.031 0.000 1.073 59 I CB 1.647 39.542 38.000 -0.176 0.000 1.251 59 I HN 0.470 nan 8.210 nan 0.000 0.426 60 I N 5.528 126.214 120.570 0.193 0.000 2.474 60 I HA 0.334 4.504 4.170 0.000 0.000 0.294 60 I C 0.250 176.395 176.117 0.047 0.000 1.005 60 I CA -0.664 60.728 61.300 0.154 0.000 1.113 60 I CB 1.272 39.298 38.000 0.044 0.000 1.289 60 I HN 0.627 nan 8.210 nan 0.000 0.436 61 E N 5.143 125.217 120.200 -0.210 0.000 2.529 61 E HA 0.063 4.413 4.350 0.000 0.000 0.259 61 E C -1.119 175.252 176.600 -0.383 0.000 0.966 61 E CA 0.531 56.496 56.400 -0.725 0.000 0.937 61 E CB 0.567 30.019 29.700 -0.414 0.000 0.923 61 E HN 0.608 nan 8.360 nan 0.000 0.468 62 S N 3.202 118.660 115.700 -0.402 0.000 2.705 62 S HA 0.333 4.803 4.470 0.000 0.000 0.280 62 S C -0.925 173.582 174.600 -0.155 0.000 1.174 62 S CA -0.932 57.153 58.200 -0.190 0.000 0.823 62 S CB 1.349 64.489 63.200 -0.100 0.000 1.162 62 S HN 0.603 nan 8.310 nan 0.000 0.487 63 R N 1.458 121.899 120.500 -0.097 0.000 2.570 63 R HA 0.168 4.508 4.340 0.000 0.000 0.277 63 R C -2.693 173.557 176.300 -0.082 0.000 1.039 63 R CA -1.022 55.029 56.100 -0.081 0.000 1.065 63 R CB -0.211 30.052 30.300 -0.061 0.000 0.964 63 R HN 0.228 nan 8.270 nan 0.000 0.428 64 P HA -0.019 nan 4.420 nan 0.000 0.265 64 P C 0.279 177.540 177.300 -0.065 0.000 1.222 64 P CA 0.020 63.086 63.100 -0.056 0.000 0.767 64 P CB 0.395 32.070 31.700 -0.041 0.000 0.801 65 I N 0.966 121.492 120.570 -0.073 0.000 2.867 65 I HA 0.031 4.201 4.170 0.000 0.000 0.265 65 I C 1.213 177.293 176.117 -0.062 0.000 1.162 65 I CA 1.128 62.359 61.300 -0.116 0.000 1.471 65 I CB -0.664 37.211 38.000 -0.207 0.000 1.123 65 I HN 0.391 nan 8.210 nan 0.000 0.440 66 S N -0.782 114.904 115.700 -0.023 0.000 2.727 66 S HA 0.289 4.759 4.470 0.000 0.000 0.278 66 S C 0.604 175.209 174.600 0.008 0.000 1.186 66 S CA -0.651 57.547 58.200 -0.003 0.000 0.836 66 S CB 2.219 65.427 63.200 0.014 0.000 1.186 66 S HN 0.003 nan 8.310 nan 0.000 0.499 67 K N 0.358 120.766 120.400 0.012 0.000 2.074 67 K HA -0.023 4.297 4.320 0.000 0.000 0.209 67 K C 1.612 178.224 176.600 0.020 0.000 1.048 67 K CA 1.517 57.811 56.287 0.012 0.000 0.926 67 K CB -0.151 32.355 32.500 0.011 0.000 0.713 67 K HN 0.570 nan 8.250 nan 0.000 0.444 68 R N -0.258 120.261 120.500 0.032 0.000 2.437 68 R HA 0.130 4.470 4.340 0.000 0.000 0.257 68 R C -0.301 176.052 176.300 0.088 0.000 0.927 68 R CA -0.056 56.070 56.100 0.044 0.000 1.078 68 R CB 0.742 31.059 30.300 0.028 0.000 1.161 68 R HN -0.044 nan 8.270 nan 0.000 0.529 69 K N 1.288 121.740 120.400 0.088 0.000 2.264 69 K HA 0.280 4.600 4.320 0.000 0.000 0.277 69 K C 0.057 176.722 176.600 0.109 0.000 1.067 69 K CA -0.257 56.109 56.287 0.132 0.000 0.900 69 K CB 1.335 33.899 32.500 0.107 0.000 1.124 69 K HN -0.250 nan 8.250 nan 0.000 0.469 70 R N 2.166 122.778 120.500 0.187 0.000 2.668 70 R HA 0.298 4.638 4.340 0.000 0.000 0.435 70 R C -1.194 174.968 176.300 -0.230 0.000 1.059 70 R CA -0.206 55.891 56.100 -0.004 0.000 1.073 70 R CB 0.274 30.539 30.300 -0.058 0.000 1.401 70 R HN 0.413 nan 8.270 nan 0.000 0.590 71 F N -0.867 119.125 119.950 0.069 0.000 2.626 71 F HA 0.590 5.117 4.527 0.000 0.000 0.311 71 F C 0.169 176.009 175.800 0.067 0.000 1.088 71 F CA -0.973 57.057 58.000 0.049 0.000 0.949 71 F CB 1.941 40.963 39.000 0.037 0.000 1.322 71 F HN -0.315 nan 8.300 nan 0.000 0.461 72 R N 0.482 121.120 120.500 0.231 0.000 2.795 72 R HA 0.697 5.037 4.340 0.000 0.000 0.275 72 R C -1.645 174.719 176.300 0.106 0.000 0.981 72 R CA -1.231 54.979 56.100 0.183 0.000 0.917 72 R CB 2.436 32.837 30.300 0.168 0.000 1.202 72 R HN 0.344 nan 8.270 nan 0.000 0.469 73 V N 3.820 123.768 119.914 0.056 0.000 2.521 73 V HA -0.040 4.080 4.120 0.000 0.000 0.286 73 V C 1.229 177.308 176.094 -0.027 0.000 1.034 73 V CA 0.126 62.378 62.300 -0.080 0.000 1.045 73 V CB 0.737 32.417 31.823 -0.239 0.000 0.974 73 V HN 0.643 nan 8.190 nan 0.000 0.480 74 L N 5.169 126.351 121.223 -0.067 0.000 2.115 74 L HA 0.297 4.637 4.340 0.000 0.000 0.200 74 L C 1.011 177.893 176.870 0.020 0.000 1.094 74 L CA 1.591 56.427 54.840 -0.006 0.000 0.769 74 L CB 0.079 42.130 42.059 -0.014 0.000 0.931 74 L HN 0.945 nan 8.230 nan 0.000 0.455 75 R N -1.539 118.935 120.500 -0.043 0.000 2.690 75 R HA 0.379 4.719 4.340 0.000 0.000 0.269 75 R C -1.105 175.182 176.300 -0.021 0.000 1.037 75 R CA -0.868 55.255 56.100 0.040 0.000 0.877 75 R CB 0.984 31.314 30.300 0.051 0.000 1.255 75 R HN -0.074 nan 8.270 nan 0.000 0.467 76 L N 1.058 122.351 121.223 0.118 0.000 2.474 76 L HA 0.229 4.569 4.340 0.000 0.000 0.259 76 L C 0.023 176.907 176.870 0.025 0.000 1.232 76 L CA 0.501 55.392 54.840 0.085 0.000 0.821 76 L CB 1.381 43.550 42.059 0.183 0.000 1.108 76 L HN 0.702 nan 8.230 nan 0.000 0.495 77 V N -0.007 119.913 119.914 0.010 0.000 3.332 77 V HA 0.266 4.386 4.120 0.000 0.000 0.263 77 V C -0.912 175.187 176.094 0.008 0.000 1.562 77 V CA 0.484 62.784 62.300 0.000 0.000 1.040 77 V CB -0.001 31.810 31.823 -0.021 0.000 0.857 77 V HN 0.926 nan 8.190 nan 0.000 0.428 78 E N -1.232 118.978 120.200 0.015 0.000 3.337 78 E HA 0.248 4.598 4.350 0.000 0.000 0.344 78 E C -0.244 176.371 176.600 0.025 0.000 1.073 78 E CA 0.205 56.616 56.400 0.018 0.000 0.873 78 E CB 0.814 30.520 29.700 0.009 0.000 1.231 78 E HN -0.157 nan 8.360 nan 0.000 0.474 79 S N 2.314 118.032 115.700 0.030 0.000 2.404 79 S HA 0.105 4.575 4.470 0.000 0.000 0.191 79 S C 1.144 175.759 174.600 0.024 0.000 1.254 79 S CA 0.927 59.147 58.200 0.033 0.000 1.821 79 S CB -0.662 62.556 63.200 0.030 0.000 0.822 79 S HN 0.788 nan 8.310 nan 0.000 0.370 80 G N 1.520 110.332 108.800 0.020 0.000 2.230 80 G HA2 0.151 4.111 3.960 0.000 0.000 0.282 80 G HA3 0.151 4.111 3.960 0.000 0.000 0.282 80 G C 0.011 174.919 174.900 0.014 0.000 0.999 80 G CA 0.177 45.287 45.100 0.017 0.000 1.326 80 G HN 0.507 nan 8.290 nan 0.000 0.397 81 R N 2.994 123.503 120.500 0.015 0.000 2.583 81 R HA 0.061 4.401 4.340 0.000 0.000 0.282 81 R C 0.857 177.167 176.300 0.017 0.000 1.288 81 R CA -0.659 55.448 56.100 0.013 0.000 1.415 81 R CB 0.422 30.727 30.300 0.009 0.000 1.331 81 R HN 0.440 nan 8.270 nan 0.000 0.719 82 M N 0.714 120.325 119.600 0.019 0.000 2.296 82 M HA -0.137 4.343 4.480 0.000 0.000 0.265 82 M C 1.740 178.054 176.300 0.024 0.000 1.064 82 M CA 1.455 56.769 55.300 0.023 0.000 1.109 82 M CB -0.827 31.786 32.600 0.021 0.000 1.396 82 M HN 0.304 nan 8.290 nan 0.000 0.430 83 D N 0.516 120.926 120.400 0.018 0.000 2.239 83 D HA -0.218 4.422 4.640 0.000 0.000 0.202 83 D C 1.811 178.125 176.300 0.022 0.000 0.993 83 D CA 1.276 55.285 54.000 0.016 0.000 0.874 83 D CB -0.547 40.260 40.800 0.012 0.000 0.922 83 D HN 0.397 nan 8.370 nan 0.000 0.464 84 L N 0.129 121.368 121.223 0.027 0.000 2.127 84 L HA -0.029 4.311 4.340 0.000 0.000 0.203 84 L C 2.890 179.798 176.870 0.063 0.000 1.080 84 L CA 0.224 55.085 54.840 0.034 0.000 0.768 84 L CB -0.346 41.726 42.059 0.021 0.000 0.924 84 L HN -0.100 nan 8.230 nan 0.000 0.444 85 V N -0.164 119.790 119.914 0.067 0.000 2.515 85 V HA -0.197 3.923 4.120 0.000 0.000 0.250 85 V C 2.581 178.729 176.094 0.090 0.000 1.058 85 V CA 1.373 63.740 62.300 0.111 0.000 1.064 85 V CB -0.298 31.578 31.823 0.089 0.000 0.675 85 V HN 0.396 nan 8.190 nan 0.000 0.461 86 E N 0.258 120.487 120.200 0.048 0.000 2.055 86 E HA -0.267 4.083 4.350 0.000 0.000 0.209 86 E C 2.338 178.948 176.600 0.017 0.000 1.036 86 E CA 1.527 57.940 56.400 0.020 0.000 0.849 86 E CB -0.325 29.383 29.700 0.012 0.000 0.767 86 E HN 0.418 nan 8.360 nan 0.000 0.461 87 K N 0.291 120.711 120.400 0.034 0.000 2.020 87 K HA -0.201 4.119 4.320 0.000 0.000 0.212 87 K C 2.193 178.819 176.600 0.044 0.000 1.050 87 K CA 1.295 57.600 56.287 0.030 0.000 0.929 87 K CB -1.112 31.415 32.500 0.044 0.000 0.714 87 K HN 0.274 nan 8.250 nan 0.000 0.443 88 Y N 1.823 122.105 120.300 -0.029 0.000 2.315 88 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 88 Y C 1.924 177.795 175.900 -0.049 0.000 1.154 88 Y CA 1.149 59.230 58.100 -0.033 0.000 1.229 88 Y CB -0.275 38.177 38.460 -0.014 0.000 0.980 88 Y HN -0.027 nan 8.280 nan 0.000 0.540 89 L N -1.067 120.024 121.223 -0.221 0.000 2.049 89 L HA -0.174 4.166 4.340 0.000 0.000 0.203 89 L C 2.308 179.025 176.870 -0.255 0.000 1.074 89 L CA 0.549 55.210 54.840 -0.297 0.000 0.749 89 L CB -0.643 41.339 42.059 -0.127 0.000 0.907 89 L HN 0.140 nan 8.230 nan 0.000 0.439 90 I N 0.412 120.885 120.570 -0.161 0.000 2.087 90 I HA -0.357 3.813 4.170 0.000 0.000 0.240 90 I C 2.705 178.689 176.117 -0.222 0.000 1.054 90 I CA 1.626 62.838 61.300 -0.147 0.000 1.311 90 I CB -1.320 36.626 38.000 -0.091 0.000 1.024 90 I HN 0.361 nan 8.210 nan 0.000 0.402 91 R N 0.798 121.155 120.500 -0.239 0.000 2.115 91 R HA -0.200 4.140 4.340 0.000 0.000 0.239 91 R C 2.262 178.179 176.300 -0.638 0.000 1.133 91 R CA 1.695 57.590 56.100 -0.343 0.000 0.935 91 R CB -0.192 29.981 30.300 -0.213 0.000 0.853 91 R HN 0.193 nan 8.270 nan 0.000 0.433 92 R N 0.536 120.682 120.500 -0.590 0.000 2.377 92 R HA -0.092 4.248 4.340 0.000 0.000 0.207 92 R C 1.512 177.593 176.300 -0.365 0.000 1.075 92 R CA 1.052 56.813 56.100 -0.564 0.000 1.035 92 R CB -0.008 29.981 30.300 -0.518 0.000 0.857 92 R HN 0.599 nan 8.270 nan 0.000 0.475 93 Q N -1.085 118.517 119.800 -0.329 0.000 2.391 93 Q HA 0.114 4.454 4.340 0.000 0.000 0.243 93 Q C 1.076 176.999 176.000 -0.127 0.000 0.874 93 Q CA -0.122 55.580 55.803 -0.168 0.000 0.950 93 Q CB 0.397 29.057 28.738 -0.131 0.000 1.103 93 Q HN 0.255 nan 8.270 nan 0.000 0.544 94 N N 0.491 119.074 118.700 -0.196 0.000 2.381 94 N HA -0.143 4.597 4.740 0.000 0.000 0.182 94 N C 1.279 176.803 175.510 0.024 0.000 1.025 94 N CA 1.107 54.098 53.050 -0.098 0.000 0.888 94 N CB -0.145 38.272 38.487 -0.118 0.000 0.965 94 N HN 0.408 nan 8.380 nan 0.000 0.438 95 Y N 1.533 121.816 120.300 -0.029 0.000 2.097 95 Y HA -0.213 4.337 4.550 0.000 0.000 0.282 95 Y C 2.765 178.654 175.900 -0.019 0.000 1.152 95 Y CA 0.713 58.799 58.100 -0.022 0.000 1.136 95 Y CB -0.179 38.266 38.460 -0.026 0.000 0.975 95 Y HN 0.104 nan 8.280 nan 0.000 0.498 96 Q N 1.101 120.993 119.800 0.154 0.000 2.325 96 Q HA -0.202 4.138 4.340 0.000 0.000 0.211 96 Q C 0.816 176.847 176.000 0.052 0.000 0.988 96 Q CA 1.632 57.480 55.803 0.076 0.000 0.887 96 Q CB -0.281 28.481 28.738 0.040 0.000 0.915 96 Q HN 0.374 nan 8.270 nan 0.000 0.440 97 S N -0.659 115.073 115.700 0.053 0.000 3.334 97 S HA 0.411 4.881 4.470 0.000 0.000 0.188 97 S C 0.583 175.211 174.600 0.047 0.000 1.404 97 S CA -0.654 57.568 58.200 0.037 0.000 1.040 97 S CB 0.460 63.672 63.200 0.020 0.000 1.352 97 S HN 0.402 nan 8.310 nan 0.000 0.501 98 L N 0.472 121.724 121.223 0.048 0.000 2.824 98 L HA 0.130 4.470 4.340 0.000 0.000 0.284 98 L C 1.309 178.191 176.870 0.020 0.000 1.031 98 L CA 0.342 55.207 54.840 0.041 0.000 1.226 98 L CB -0.390 41.706 42.059 0.061 0.000 2.283 98 L HN 0.603 nan 8.230 nan 0.000 0.569 99 S N 1.215 116.925 115.700 0.016 0.000 2.695 99 S HA 0.184 4.654 4.470 0.000 0.000 0.250 99 S C 0.026 174.628 174.600 0.005 0.000 1.355 99 S CA -0.111 58.092 58.200 0.004 0.000 0.965 99 S CB 0.384 63.586 63.200 0.003 0.000 0.987 99 S HN 0.111 nan 8.310 nan 0.000 0.576 100 K N 0.000 120.401 120.400 0.001 0.000 2.780 100 K HA 0.000 4.320 4.320 0.000 0.000 0.191 100 K CA 0.000 56.288 56.287 0.001 0.000 0.838 100 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543