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 1uvz_1_B DATA FIRST_RESID -2 DATA SEQUENCE HGSTTFNIQD GPDFQDRVVN SETPVVVDFH AQWCGPCKIL GPRLEKMVAK DATA SEQUENCE QHGKVVMAKV DIDDHTDLAI EYEVSAVPTV LAMKNGDVVD KFVGIKDEDQ DATA SEQUENCE LEAFLKKLIG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.286 175.328 -0.070 0.000 0.993 -2 H CA 0.000 55.988 56.048 -0.100 0.000 1.023 -2 H CB 0.000 29.700 29.762 -0.103 0.000 1.292 -1 G N 0.469 109.288 108.800 0.032 0.000 2.422 -1 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 -1 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 -1 G C 0.734 175.675 174.900 0.068 0.000 1.140 -1 G CA 0.898 46.012 45.100 0.024 0.000 0.775 -1 G HN 0.324 nan 8.290 nan 0.000 0.545 0 S N -0.114 115.657 115.700 0.119 0.000 2.565 0 S HA 0.317 4.787 4.470 0.000 0.000 0.274 0 S C 1.832 176.568 174.600 0.227 0.000 1.309 0 S CA 0.367 58.658 58.200 0.152 0.000 1.043 0 S CB 1.134 64.435 63.200 0.168 0.000 0.939 0 S HN 0.386 nan 8.310 nan 0.000 0.504 1 T N 1.096 115.764 114.554 0.190 0.000 3.085 1 T HA 0.093 4.443 4.350 0.000 0.000 0.263 1 T C 0.799 175.600 174.700 0.168 0.000 1.127 1 T CA 0.667 62.891 62.100 0.207 0.000 1.103 1 T CB -0.187 68.753 68.868 0.121 0.000 0.921 1 T HN 0.519 nan 8.240 nan 0.000 0.510 2 T N 1.463 116.093 114.554 0.127 0.000 2.841 2 T HA 0.635 4.985 4.350 0.000 0.000 0.283 2 T C -1.614 173.109 174.700 0.038 0.000 1.000 2 T CA -1.048 61.004 62.100 -0.080 0.000 0.977 2 T CB 0.742 69.562 68.868 -0.079 0.000 0.979 2 T HN 0.385 nan 8.240 nan 0.000 0.446 3 F N 1.425 121.359 119.950 -0.027 0.000 2.703 3 F HA 0.562 5.089 4.527 -0.000 0.000 0.308 3 F C -0.835 174.940 175.800 -0.042 0.000 1.126 3 F CA -1.442 56.537 58.000 -0.036 0.000 0.959 3 F CB 0.728 39.703 39.000 -0.042 0.000 1.297 3 F HN 0.272 nan 8.300 nan 0.000 0.441 4 N N 2.550 121.334 118.700 0.141 0.000 2.444 4 N HA 0.284 5.024 4.740 0.000 0.000 0.271 4 N C -0.342 175.264 175.510 0.159 0.000 1.069 4 N CA -0.344 52.758 53.050 0.087 0.000 0.965 4 N CB 1.454 39.985 38.487 0.074 0.000 1.092 4 N HN 0.489 nan 8.380 nan 0.000 0.476 5 I N 2.653 123.267 120.570 0.073 0.000 2.668 5 I HA -0.078 4.092 4.170 0.000 0.000 0.285 5 I C 1.643 177.723 176.117 -0.061 0.000 1.168 5 I CA 0.495 61.800 61.300 0.009 0.000 1.424 5 I CB 0.505 38.447 38.000 -0.098 0.000 1.377 5 I HN 0.377 nan 8.210 nan 0.000 0.560 6 Q N 4.087 123.912 119.800 0.042 0.000 2.391 6 Q HA 0.093 4.433 4.340 0.000 0.000 0.211 6 Q C -0.278 175.880 176.000 0.264 0.000 0.908 6 Q CA 0.456 56.341 55.803 0.137 0.000 0.920 6 Q CB 0.750 29.535 28.738 0.077 0.000 1.056 6 Q HN 0.893 nan 8.270 nan 0.000 0.523 7 D N -3.345 117.190 120.400 0.224 0.000 2.769 7 D HA 0.174 4.814 4.640 0.000 0.000 0.309 7 D C 0.728 177.141 176.300 0.188 0.000 1.315 7 D CA -0.111 54.043 54.000 0.256 0.000 0.780 7 D CB -0.286 40.604 40.800 0.150 0.000 1.312 7 D HN -0.117 nan 8.370 nan 0.000 0.437 8 G N -0.548 108.353 108.800 0.168 0.000 2.459 8 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 8 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 8 G C -0.877 174.127 174.900 0.173 0.000 1.183 8 G CA 1.314 46.508 45.100 0.156 0.000 0.776 8 G HN 0.489 nan 8.290 nan 0.000 0.552 9 P HA -0.069 nan 4.420 nan 0.000 0.216 9 P C 1.210 178.563 177.300 0.089 0.000 1.150 9 P CA 1.520 64.677 63.100 0.096 0.000 0.843 9 P CB 0.025 31.763 31.700 0.064 0.000 0.787 10 D N -1.676 118.779 120.400 0.090 0.000 2.117 10 D HA -0.182 4.458 4.640 0.000 0.000 0.197 10 D C 1.679 178.026 176.300 0.078 0.000 0.987 10 D CA 0.926 54.958 54.000 0.054 0.000 0.829 10 D CB -0.768 40.063 40.800 0.052 0.000 0.961 10 D HN 0.023 nan 8.370 nan 0.000 0.460 11 F N 0.662 120.614 119.950 0.003 0.000 2.134 11 F HA -0.161 4.366 4.527 0.000 0.000 0.299 11 F C 2.371 178.192 175.800 0.035 0.000 1.097 11 F CA 1.479 59.488 58.000 0.015 0.000 1.264 11 F CB -0.285 38.724 39.000 0.015 0.000 1.001 11 F HN -0.054 nan 8.300 nan 0.000 0.479 12 Q N 0.461 120.373 119.800 0.187 0.000 2.124 12 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 12 Q C 1.700 177.691 176.000 -0.015 0.000 0.977 12 Q CA 2.204 58.066 55.803 0.100 0.000 0.850 12 Q CB -0.449 28.364 28.738 0.125 0.000 0.901 12 Q HN 0.541 nan 8.270 nan 0.000 0.429 13 D N -0.942 119.441 120.400 -0.029 0.000 2.149 13 D HA -0.037 4.603 4.640 0.000 0.000 0.206 13 D C 1.449 177.684 176.300 -0.107 0.000 0.967 13 D CA 0.981 54.947 54.000 -0.056 0.000 0.848 13 D CB 0.117 40.889 40.800 -0.046 0.000 0.998 13 D HN 0.204 nan 8.370 nan 0.000 0.474 14 R N -0.571 119.840 120.500 -0.148 0.000 2.254 14 R HA 0.170 4.510 4.340 0.000 0.000 0.195 14 R C 1.491 177.709 176.300 -0.138 0.000 0.957 14 R CA 0.277 56.270 56.100 -0.178 0.000 1.024 14 R CB 0.849 30.965 30.300 -0.306 0.000 0.952 14 R HN 0.161 nan 8.270 nan 0.000 0.484 15 V N -0.890 118.834 119.914 -0.316 0.000 2.939 15 V HA -0.029 4.091 4.120 0.000 0.000 0.228 15 V C 2.022 177.924 176.094 -0.320 0.000 1.162 15 V CA 0.399 62.422 62.300 -0.463 0.000 1.222 15 V CB -0.267 30.872 31.823 -1.141 0.000 1.053 15 V HN -0.103 nan 8.190 nan 0.000 0.504 16 V N 1.417 121.141 119.914 -0.317 0.000 2.392 16 V HA -0.193 3.927 4.120 0.000 0.000 0.249 16 V C 1.769 177.832 176.094 -0.052 0.000 1.059 16 V CA 2.185 64.430 62.300 -0.092 0.000 1.051 16 V CB -0.700 31.143 31.823 0.033 0.000 0.658 16 V HN 0.558 nan 8.190 nan 0.000 0.455 17 N N -0.618 118.044 118.700 -0.065 0.000 2.230 17 N HA 0.103 4.843 4.740 0.000 0.000 0.202 17 N C 0.626 176.108 175.510 -0.046 0.000 1.119 17 N CA 0.143 53.169 53.050 -0.039 0.000 0.851 17 N CB 0.416 38.885 38.487 -0.030 0.000 0.990 17 N HN 0.326 nan 8.380 nan 0.000 0.497 18 S N 0.469 116.132 115.700 -0.061 0.000 2.552 18 S HA 0.010 4.480 4.470 0.000 0.000 0.289 18 S C 1.217 175.801 174.600 -0.027 0.000 1.304 18 S CA 0.025 58.199 58.200 -0.044 0.000 1.063 18 S CB 0.837 64.014 63.200 -0.039 0.000 0.848 18 S HN 0.186 nan 8.310 nan 0.000 0.499 19 E N 1.611 121.800 120.200 -0.019 0.000 2.447 19 E HA 0.018 4.368 4.350 0.000 0.000 0.195 19 E C 0.717 177.312 176.600 -0.008 0.000 1.028 19 E CA 0.299 56.691 56.400 -0.013 0.000 0.876 19 E CB 0.353 30.046 29.700 -0.012 0.000 0.885 19 E HN 0.820 nan 8.360 nan 0.000 0.500 20 T N -0.536 114.015 114.554 -0.005 0.000 2.952 20 T HA 0.421 4.771 4.350 0.000 0.000 0.286 20 T C -2.711 171.985 174.700 -0.007 0.000 1.024 20 T CA -2.235 59.864 62.100 -0.001 0.000 1.029 20 T CB 1.952 70.827 68.868 0.011 0.000 1.094 20 T HN -0.242 nan 8.240 nan 0.000 0.515 21 P HA 0.363 nan 4.420 nan 0.000 0.271 21 P C -0.951 176.338 177.300 -0.019 0.000 1.218 21 P CA -0.380 62.706 63.100 -0.024 0.000 0.780 21 P CB 0.643 32.319 31.700 -0.039 0.000 0.901 22 V N 2.453 122.349 119.914 -0.029 0.000 2.735 22 V HA 0.310 4.430 4.120 0.000 0.000 0.310 22 V C 0.124 176.202 176.094 -0.027 0.000 1.061 22 V CA -0.891 61.388 62.300 -0.034 0.000 0.913 22 V CB 2.437 34.224 31.823 -0.060 0.000 1.005 22 V HN 0.236 nan 8.190 nan 0.000 0.428 23 V N 4.498 124.398 119.914 -0.024 0.000 2.370 23 V HA 0.420 4.540 4.120 0.000 0.000 0.283 23 V C -0.263 175.784 176.094 -0.079 0.000 1.023 23 V CA -0.364 61.950 62.300 0.023 0.000 0.857 23 V CB 1.865 33.761 31.823 0.121 0.000 0.985 23 V HN 0.656 nan 8.190 nan 0.000 0.443 24 V N 4.438 124.303 119.914 -0.082 0.000 2.370 24 V HA 0.400 4.520 4.120 0.000 0.000 0.283 24 V C -0.361 175.603 176.094 -0.217 0.000 1.023 24 V CA -0.561 61.615 62.300 -0.206 0.000 0.857 24 V CB 1.789 33.499 31.823 -0.189 0.000 0.985 24 V HN 0.932 nan 8.190 nan 0.000 0.443 25 D N 4.300 124.530 120.400 -0.284 0.000 2.460 25 D HA 0.363 5.003 4.640 0.000 0.000 0.232 25 D C -0.756 175.401 176.300 -0.238 0.000 1.079 25 D CA -0.384 53.517 54.000 -0.164 0.000 0.864 25 D CB 0.590 41.343 40.800 -0.078 0.000 1.048 25 D HN 0.258 nan 8.370 nan 0.000 0.523 26 F N 5.007 124.877 119.950 -0.133 0.000 2.444 26 F HA 0.261 4.788 4.527 0.000 0.000 0.360 26 F C 1.147 176.843 175.800 -0.173 0.000 1.106 26 F CA -0.007 57.876 58.000 -0.194 0.000 1.170 26 F CB 0.497 39.408 39.000 -0.149 0.000 1.113 26 F HN 0.401 nan 8.300 nan 0.000 0.521 27 H N 1.277 120.325 119.070 -0.036 0.000 2.931 27 H HA 0.961 5.518 4.556 0.000 0.000 0.331 27 H C -1.593 173.587 175.328 -0.245 0.000 1.273 27 H CA -1.554 54.409 56.048 -0.142 0.000 1.171 27 H CB 1.636 31.309 29.762 -0.147 0.000 1.898 27 H HN 0.592 nan 8.280 nan 0.000 0.562 28 A N 0.434 123.128 122.820 -0.211 0.000 2.612 28 A HA 0.217 4.537 4.320 0.000 0.000 0.293 28 A C 0.146 177.443 177.584 -0.478 0.000 1.075 28 A CA -0.718 51.031 52.037 -0.480 0.000 0.680 28 A CB 2.024 20.309 19.000 -1.191 0.000 1.279 28 A HN 0.596 nan 8.150 nan 0.000 0.411 29 Q N 0.627 120.228 119.800 -0.331 0.000 2.230 29 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 29 Q C 1.547 177.497 176.000 -0.083 0.000 0.963 29 Q CA 1.769 57.488 55.803 -0.141 0.000 0.866 29 Q CB -0.112 28.618 28.738 -0.013 0.000 0.931 29 Q HN 0.947 nan 8.270 nan 0.000 0.452 30 W N -0.808 120.519 121.300 0.046 0.000 3.077 30 W HA 0.169 4.829 4.660 0.000 0.000 0.245 30 W C 0.282 176.821 176.519 0.033 0.000 1.316 30 W CA -0.575 56.789 57.345 0.033 0.000 1.537 30 W CB -0.618 28.858 29.460 0.027 0.000 1.131 30 W HN 0.006 nan 8.180 nan 0.000 0.695 31 C N 3.515 122.728 119.300 -0.144 0.000 2.223 31 C HA 0.594 5.054 4.460 0.000 0.000 0.324 31 C C 2.125 177.101 174.990 -0.022 0.000 1.196 31 C CA 0.300 59.285 59.018 -0.055 0.000 1.628 31 C CB -0.191 27.355 27.740 -0.324 0.000 2.229 31 C HN 0.458 nan 8.230 nan 0.000 0.486 32 G N 6.420 115.249 108.800 0.048 0.000 2.514 32 G HA2 -0.142 3.818 3.960 0.000 0.000 0.217 32 G HA3 -0.142 3.818 3.960 0.000 0.000 0.217 32 G C -0.582 174.321 174.900 0.006 0.000 1.198 32 G CA 1.209 46.325 45.100 0.028 0.000 0.780 32 G HN 0.637 nan 8.290 nan 0.000 0.565 33 P HA -0.047 nan 4.420 nan 0.000 0.218 33 P C 1.800 179.096 177.300 -0.006 0.000 1.146 33 P CA 0.915 64.022 63.100 0.010 0.000 0.813 33 P CB -0.156 31.560 31.700 0.027 0.000 0.778 34 C N -0.357 118.926 119.300 -0.028 0.000 2.411 34 C HA -0.116 4.344 4.460 0.000 0.000 0.279 34 C C 2.326 177.274 174.990 -0.070 0.000 1.288 34 C CA 0.791 59.779 59.018 -0.049 0.000 1.764 34 C CB -1.350 26.345 27.740 -0.076 0.000 1.974 34 C HN 0.331 nan 8.230 nan 0.000 0.498 35 K N 0.606 120.967 120.400 -0.064 0.000 2.283 35 K HA -0.024 4.296 4.320 0.000 0.000 0.202 35 K C 1.580 178.153 176.600 -0.045 0.000 1.048 35 K CA 1.085 57.334 56.287 -0.063 0.000 0.948 35 K CB -0.143 32.330 32.500 -0.045 0.000 0.742 35 K HN 0.584 nan 8.250 nan 0.000 0.458 36 I N 0.123 120.675 120.570 -0.030 0.000 2.385 36 I HA -0.175 3.995 4.170 0.000 0.000 0.244 36 I C 2.230 178.335 176.117 -0.021 0.000 1.089 36 I CA 0.316 61.602 61.300 -0.022 0.000 1.410 36 I CB -0.192 37.800 38.000 -0.012 0.000 1.117 36 I HN -0.001 nan 8.210 nan 0.000 0.429 37 L N 1.563 122.779 121.223 -0.011 0.000 2.017 37 L HA -0.060 4.280 4.340 0.000 0.000 0.208 37 L C 2.358 179.221 176.870 -0.011 0.000 1.073 37 L CA 2.255 57.099 54.840 0.007 0.000 0.745 37 L CB -1.181 40.904 42.059 0.044 0.000 0.894 37 L HN 0.219 nan 8.230 nan 0.000 0.432 38 G N -0.335 108.438 108.800 -0.045 0.000 2.545 38 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 38 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 38 G C -0.594 174.265 174.900 -0.069 0.000 1.218 38 G CA 1.105 46.156 45.100 -0.083 0.000 0.787 38 G HN 0.390 nan 8.290 nan 0.000 0.571 39 P HA -0.018 nan 4.420 nan 0.000 0.218 39 P C 1.865 179.146 177.300 -0.032 0.000 1.149 39 P CA 1.062 64.132 63.100 -0.049 0.000 0.817 39 P CB -0.044 31.629 31.700 -0.045 0.000 0.785 40 R N -0.255 120.231 120.500 -0.025 0.000 2.070 40 R HA -0.107 4.233 4.340 0.000 0.000 0.233 40 R C 2.219 178.515 176.300 -0.007 0.000 1.137 40 R CA 1.332 57.423 56.100 -0.016 0.000 0.945 40 R CB -1.036 29.255 30.300 -0.015 0.000 0.845 40 R HN 0.156 nan 8.270 nan 0.000 0.430 41 L N 0.643 121.867 121.223 0.003 0.000 2.056 41 L HA -0.163 4.177 4.340 0.000 0.000 0.207 41 L C 2.348 179.219 176.870 0.002 0.000 1.078 41 L CA 1.636 56.489 54.840 0.022 0.000 0.749 41 L CB -0.363 41.723 42.059 0.045 0.000 0.901 41 L HN 0.381 nan 8.230 nan 0.000 0.433 42 E N 0.169 120.355 120.200 -0.023 0.000 2.086 42 E HA -0.356 3.994 4.350 0.000 0.000 0.200 42 E C 2.163 178.751 176.600 -0.021 0.000 1.012 42 E CA 2.114 58.492 56.400 -0.037 0.000 0.812 42 E CB 0.004 29.672 29.700 -0.053 0.000 0.743 42 E HN 0.305 nan 8.360 nan 0.000 0.453 43 K N -0.245 120.146 120.400 -0.017 0.000 2.057 43 K HA -0.132 4.188 4.320 0.000 0.000 0.206 43 K C 2.113 178.703 176.600 -0.016 0.000 1.050 43 K CA 1.591 57.871 56.287 -0.012 0.000 0.935 43 K CB -0.019 32.474 32.500 -0.012 0.000 0.715 43 K HN 0.148 nan 8.250 nan 0.000 0.439 44 M N -0.005 119.587 119.600 -0.012 0.000 2.175 44 M HA -0.130 4.350 4.480 0.000 0.000 0.264 44 M C 2.066 178.356 176.300 -0.017 0.000 1.063 44 M CA 0.959 56.251 55.300 -0.014 0.000 1.119 44 M CB 0.017 32.620 32.600 0.004 0.000 1.377 44 M HN -0.014 nan 8.290 nan 0.000 0.415 45 V N 0.663 120.574 119.914 -0.005 0.000 2.295 45 V HA -0.266 3.854 4.120 0.000 0.000 0.246 45 V C 2.693 178.778 176.094 -0.014 0.000 1.049 45 V CA 2.083 64.379 62.300 -0.006 0.000 1.024 45 V CB -1.116 30.701 31.823 -0.009 0.000 0.648 45 V HN 0.523 nan 8.190 nan 0.000 0.447 46 A N -0.337 122.479 122.820 -0.006 0.000 1.927 46 A HA -0.327 3.993 4.320 0.000 0.000 0.220 46 A C 2.239 179.799 177.584 -0.041 0.000 1.185 46 A CA 2.376 54.427 52.037 0.022 0.000 0.639 46 A CB -0.556 18.464 19.000 0.032 0.000 0.820 46 A HN 0.573 nan 8.150 nan 0.000 0.451 47 K N -0.775 119.547 120.400 -0.130 0.000 2.280 47 K HA -0.107 4.213 4.320 0.000 0.000 0.202 47 K C 1.815 178.122 176.600 -0.488 0.000 1.047 47 K CA 1.096 57.193 56.287 -0.317 0.000 0.942 47 K CB -0.052 32.344 32.500 -0.174 0.000 0.739 47 K HN 0.440 nan 8.250 nan 0.000 0.457 48 Q N 0.032 119.689 119.800 -0.239 0.000 2.472 48 Q HA -0.048 4.292 4.340 0.000 0.000 0.208 48 Q C -0.472 175.497 176.000 -0.052 0.000 0.958 48 Q CA 0.598 56.313 55.803 -0.147 0.000 0.932 48 Q CB -0.199 28.506 28.738 -0.055 0.000 1.007 48 Q HN 0.501 nan 8.270 nan 0.000 0.508 49 H N -0.834 118.243 119.070 0.012 0.000 2.692 49 H HA -0.240 4.315 4.556 -0.001 0.000 0.316 49 H C 1.000 176.337 175.328 0.015 0.000 1.176 49 H CA -0.028 56.028 56.048 0.013 0.000 1.142 49 H CB -1.390 28.377 29.762 0.009 0.000 1.475 49 H HN 0.558 nan 8.280 nan 0.000 0.423 50 G N -0.627 108.245 108.800 0.121 0.000 2.194 50 G HA2 -0.327 3.633 3.960 0.000 0.000 0.236 50 G HA3 -0.327 3.633 3.960 0.000 0.000 0.236 50 G C 1.036 175.967 174.900 0.051 0.000 0.987 50 G CA 0.409 45.557 45.100 0.079 0.000 0.635 50 G HN 0.490 nan 8.290 nan 0.000 0.520 51 K N -0.622 119.802 120.400 0.040 0.000 2.288 51 K HA 0.435 4.755 4.320 0.000 0.000 0.201 51 K C 0.822 177.427 176.600 0.009 0.000 1.048 51 K CA 1.236 57.533 56.287 0.018 0.000 0.956 51 K CB 0.632 33.136 32.500 0.006 0.000 0.746 51 K HN 0.441 nan 8.250 nan 0.000 0.461 52 V N 0.024 119.947 119.914 0.015 0.000 3.114 52 V HA 0.413 4.533 4.120 0.000 0.000 0.308 52 V C -1.519 174.592 176.094 0.028 0.000 1.168 52 V CA -0.906 61.401 62.300 0.011 0.000 1.015 52 V CB 2.337 34.157 31.823 -0.004 0.000 1.050 52 V HN -0.252 nan 8.190 nan 0.000 0.433 53 V N 5.465 125.396 119.914 0.028 0.000 2.960 53 V HA 0.658 4.778 4.120 0.000 0.000 0.315 53 V C -0.389 175.661 176.094 -0.074 0.000 1.087 53 V CA -0.679 61.648 62.300 0.045 0.000 0.982 53 V CB 2.025 33.950 31.823 0.169 0.000 1.039 53 V HN 0.920 nan 8.190 nan 0.000 0.437 54 M N 4.116 123.568 119.600 -0.247 0.000 2.142 54 M HA 0.756 5.236 4.480 0.000 0.000 0.299 54 M C -0.788 175.013 176.300 -0.833 0.000 0.960 54 M CA -0.575 54.508 55.300 -0.362 0.000 0.920 54 M CB 1.425 33.885 32.600 -0.233 0.000 1.541 54 M HN 0.714 nan 8.290 nan 0.000 0.429 55 A N 5.619 128.034 122.820 -0.675 0.000 2.252 55 A HA 0.554 4.874 4.320 0.000 0.000 0.309 55 A C -0.794 176.544 177.584 -0.409 0.000 1.285 55 A CA -0.589 51.033 52.037 -0.693 0.000 0.900 55 A CB 0.474 19.298 19.000 -0.294 0.000 1.157 55 A HN 0.871 nan 8.150 nan 0.000 0.536 56 K N 1.458 121.659 120.400 -0.332 0.000 2.172 56 K HA 0.561 4.881 4.320 0.000 0.000 0.276 56 K C -1.145 175.343 176.600 -0.187 0.000 1.013 56 K CA -0.409 55.787 56.287 -0.152 0.000 0.913 56 K CB 1.896 34.386 32.500 -0.016 0.000 1.055 56 K HN 0.385 nan 8.250 nan 0.000 0.461 57 V N 2.954 122.642 119.914 -0.378 0.000 2.447 57 V HA 0.059 4.179 4.120 0.000 0.000 0.292 57 V C -0.672 175.007 176.094 -0.691 0.000 1.021 57 V CA -0.947 61.044 62.300 -0.516 0.000 0.850 57 V CB 1.527 32.899 31.823 -0.751 0.000 1.005 57 V HN 0.757 nan 8.190 nan 0.000 0.426 58 D N 4.724 124.874 120.400 -0.418 0.000 2.325 58 D HA 0.178 4.818 4.640 0.000 0.000 0.251 58 D C 0.992 177.251 176.300 -0.069 0.000 1.196 58 D CA -0.378 53.393 54.000 -0.382 0.000 0.866 58 D CB 1.435 42.241 40.800 0.010 0.000 1.101 58 D HN 0.267 nan 8.370 nan 0.000 0.476 59 I N 3.424 123.938 120.570 -0.094 0.000 2.315 59 I HA -0.209 3.961 4.170 0.000 0.000 0.248 59 I C 1.588 177.762 176.117 0.095 0.000 1.117 59 I CA 0.814 62.158 61.300 0.073 0.000 1.404 59 I CB -0.728 37.333 38.000 0.101 0.000 1.071 59 I HN 0.426 nan 8.210 nan 0.000 0.419 60 D N 1.018 121.471 120.400 0.089 0.000 2.144 60 D HA -0.166 4.474 4.640 0.000 0.000 0.199 60 D C 1.560 177.866 176.300 0.011 0.000 0.984 60 D CA 1.195 55.255 54.000 0.101 0.000 0.834 60 D CB -0.205 40.683 40.800 0.146 0.000 0.955 60 D HN 0.360 nan 8.370 nan 0.000 0.465 61 D N -0.513 119.863 120.400 -0.040 0.000 2.347 61 D HA -0.041 4.599 4.640 0.000 0.000 0.213 61 D C 0.496 176.428 176.300 -0.613 0.000 0.985 61 D CA 0.657 54.511 54.000 -0.243 0.000 0.879 61 D CB 0.175 40.865 40.800 -0.184 0.000 0.919 61 D HN 0.413 nan 8.370 nan 0.000 0.526 62 H N -0.088 118.985 119.070 0.006 0.000 2.716 62 H HA 0.184 4.740 4.556 0.000 0.000 0.230 62 H C 0.814 176.158 175.328 0.025 0.000 1.401 62 H CA -0.062 55.988 56.048 0.003 0.000 1.168 62 H CB 0.359 30.105 29.762 -0.026 0.000 1.935 62 H HN -0.135 nan 8.280 nan 0.000 0.538 63 T N 0.787 115.371 114.554 0.050 0.000 2.699 63 T HA -0.196 4.154 4.350 0.000 0.000 0.268 63 T C 1.908 176.638 174.700 0.049 0.000 1.036 63 T CA 1.979 64.111 62.100 0.054 0.000 1.147 63 T CB -0.010 68.873 68.868 0.025 0.000 0.862 63 T HN 0.618 nan 8.240 nan 0.000 0.446 64 D N 1.460 121.883 120.400 0.039 0.000 2.149 64 D HA -0.140 4.500 4.640 0.000 0.000 0.194 64 D C 1.952 178.268 176.300 0.027 0.000 1.001 64 D CA 0.987 55.002 54.000 0.024 0.000 0.849 64 D CB -0.710 40.103 40.800 0.021 0.000 0.939 64 D HN 0.235 nan 8.370 nan 0.000 0.449 65 L N 0.766 122.028 121.223 0.064 0.000 2.072 65 L HA 0.147 4.487 4.340 0.000 0.000 0.205 65 L C 2.708 179.689 176.870 0.186 0.000 1.079 65 L CA 1.350 56.244 54.840 0.090 0.000 0.752 65 L CB -1.412 40.643 42.059 -0.008 0.000 0.906 65 L HN 0.183 nan 8.230 nan 0.000 0.436 66 A N -0.662 122.235 122.820 0.128 0.000 1.969 66 A HA -0.149 4.171 4.320 0.000 0.000 0.218 66 A C 2.309 179.853 177.584 -0.068 0.000 1.169 66 A CA 1.410 53.419 52.037 -0.048 0.000 0.635 66 A CB -0.548 18.450 19.000 -0.004 0.000 0.810 66 A HN 0.377 nan 8.150 nan 0.000 0.445 67 I N -0.578 119.977 120.570 -0.025 0.000 2.202 67 I HA -0.253 3.917 4.170 0.000 0.000 0.242 67 I C 2.545 178.611 176.117 -0.085 0.000 1.091 67 I CA 1.800 63.071 61.300 -0.047 0.000 1.368 67 I CB -0.269 37.712 38.000 -0.031 0.000 1.058 67 I HN 0.551 nan 8.210 nan 0.000 0.410 68 E N 0.641 120.781 120.200 -0.099 0.000 2.077 68 E HA -0.242 4.108 4.350 0.000 0.000 0.193 68 E C 1.667 178.023 176.600 -0.405 0.000 0.989 68 E CA 1.508 57.762 56.400 -0.243 0.000 0.800 68 E CB -0.076 29.454 29.700 -0.283 0.000 0.746 68 E HN 0.544 nan 8.360 nan 0.000 0.452 69 Y N 0.681 120.914 120.300 -0.112 0.000 2.466 69 Y HA 0.182 4.733 4.550 0.000 0.000 0.272 69 Y C -0.093 175.698 175.900 -0.181 0.000 1.169 69 Y CA 0.570 58.587 58.100 -0.138 0.000 1.285 69 Y CB 0.370 38.730 38.460 -0.167 0.000 1.078 69 Y HN 0.041 nan 8.280 nan 0.000 0.523 70 E N -0.709 119.435 120.200 -0.093 0.000 2.389 70 E HA -0.177 4.173 4.350 0.000 0.000 0.243 70 E C -0.808 175.723 176.600 -0.116 0.000 1.154 70 E CA 0.082 56.430 56.400 -0.087 0.000 0.723 70 E CB -1.770 27.895 29.700 -0.060 0.000 1.261 70 E HN 0.050 nan 8.360 nan 0.000 0.390 71 V N 1.491 121.285 119.914 -0.200 0.000 2.508 71 V HA 0.089 4.209 4.120 0.000 0.000 0.281 71 V C 1.335 177.357 176.094 -0.120 0.000 1.041 71 V CA 1.022 63.170 62.300 -0.252 0.000 1.016 71 V CB 1.515 33.025 31.823 -0.521 0.000 0.984 71 V HN 0.447 nan 8.190 nan 0.000 0.478 72 S N 2.194 117.852 115.700 -0.070 0.000 2.666 72 S HA 0.697 5.167 4.470 0.000 0.000 0.239 72 S C 0.232 174.844 174.600 0.019 0.000 1.031 72 S CA 0.269 58.457 58.200 -0.019 0.000 1.015 72 S CB 0.718 63.908 63.200 -0.017 0.000 0.981 72 S HN 1.204 nan 8.310 nan 0.000 0.547 73 A N 0.969 123.801 122.820 0.020 0.000 2.608 73 A HA 0.722 5.042 4.320 0.000 0.000 0.292 73 A C -1.027 176.591 177.584 0.057 0.000 1.066 73 A CA -0.542 51.539 52.037 0.072 0.000 0.676 73 A CB 1.003 20.038 19.000 0.059 0.000 1.277 73 A HN 0.986 nan 8.150 nan 0.000 0.413 74 V N -1.207 118.763 119.914 0.092 0.000 2.864 74 V HA 0.890 5.010 4.120 0.000 0.000 0.314 74 V C -2.756 173.354 176.094 0.027 0.000 1.073 74 V CA -2.344 59.971 62.300 0.025 0.000 0.956 74 V CB 1.424 33.202 31.823 -0.076 0.000 1.023 74 V HN 0.759 nan 8.190 nan 0.000 0.435 75 P HA 0.335 nan 4.420 nan 0.000 0.271 75 P C -0.382 176.901 177.300 -0.029 0.000 1.216 75 P CA 0.309 63.411 63.100 0.002 0.000 0.776 75 P CB 0.716 32.424 31.700 0.013 0.000 0.881 76 T N 1.846 116.381 114.554 -0.032 0.000 2.824 76 T HA 0.395 4.745 4.350 0.000 0.000 0.282 76 T C -0.432 174.186 174.700 -0.137 0.000 0.993 76 T CA -0.421 61.608 62.100 -0.117 0.000 0.967 76 T CB 1.166 69.972 68.868 -0.103 0.000 0.960 76 T HN 0.064 nan 8.240 nan 0.000 0.441 77 V N 5.024 124.641 119.914 -0.495 0.000 2.409 77 V HA 0.472 4.592 4.120 0.000 0.000 0.291 77 V C -0.387 175.539 176.094 -0.279 0.000 1.020 77 V CA -0.845 61.163 62.300 -0.487 0.000 0.848 77 V CB 1.363 32.562 31.823 -1.039 0.000 0.990 77 V HN 0.715 nan 8.190 nan 0.000 0.430 78 L N 4.201 125.426 121.223 0.003 0.000 2.295 78 L HA 0.762 5.102 4.340 0.000 0.000 0.285 78 L C 0.561 177.522 176.870 0.152 0.000 1.035 78 L CA -0.566 54.333 54.840 0.098 0.000 0.806 78 L CB 1.614 43.738 42.059 0.108 0.000 1.214 78 L HN 0.700 nan 8.230 nan 0.000 0.426 79 A N 5.562 128.511 122.820 0.216 0.000 2.320 79 A HA 0.744 5.064 4.320 0.000 0.000 0.287 79 A C -0.207 177.403 177.584 0.044 0.000 1.181 79 A CA -0.259 51.832 52.037 0.089 0.000 0.831 79 A CB 0.379 19.347 19.000 -0.054 0.000 1.102 79 A HN 0.777 nan 8.150 nan 0.000 0.513 80 M N 2.397 122.003 119.600 0.011 0.000 2.530 80 M HA 0.534 5.014 4.480 0.000 0.000 0.307 80 M C -0.436 175.860 176.300 -0.007 0.000 1.161 80 M CA -0.569 54.739 55.300 0.013 0.000 0.903 80 M CB 2.512 35.117 32.600 0.007 0.000 1.711 80 M HN 0.538 nan 8.290 nan 0.000 0.451 81 K N 1.887 122.291 120.400 0.007 0.000 2.550 81 K HA 0.285 4.605 4.320 0.000 0.000 0.252 81 K C -1.065 175.542 176.600 0.011 0.000 0.943 81 K CA -0.401 55.886 56.287 -0.001 0.000 0.806 81 K CB 1.631 34.127 32.500 -0.007 0.000 1.289 81 K HN 0.832 nan 8.250 nan 0.000 0.435 82 N N 1.508 120.210 118.700 0.003 0.000 2.708 82 N HA -0.253 4.487 4.740 0.000 0.000 0.251 82 N C 0.654 176.178 175.510 0.024 0.000 1.017 82 N CA 1.684 54.740 53.050 0.009 0.000 0.742 82 N CB -1.109 37.385 38.487 0.010 0.000 0.943 82 N HN 1.065 nan 8.380 nan 0.000 0.539 83 G N -1.730 107.088 108.800 0.030 0.000 2.175 83 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 83 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 83 G C -0.450 174.517 174.900 0.112 0.000 0.982 83 G CA 0.477 45.616 45.100 0.065 0.000 0.641 83 G HN 0.529 nan 8.290 nan 0.000 0.527 84 D N -0.530 119.928 120.400 0.096 0.000 2.419 84 D HA 0.549 5.189 4.640 0.000 0.000 0.234 84 D C 0.030 176.406 176.300 0.126 0.000 1.014 84 D CA -0.500 53.572 54.000 0.120 0.000 0.919 84 D CB 2.176 43.024 40.800 0.080 0.000 1.366 84 D HN 0.087 nan 8.370 nan 0.000 0.490 85 V N 1.491 121.500 119.914 0.157 0.000 2.432 85 V HA 0.105 4.225 4.120 0.000 0.000 0.271 85 V C 1.361 177.513 176.094 0.096 0.000 1.046 85 V CA -0.270 62.116 62.300 0.143 0.000 0.945 85 V CB 1.109 33.049 31.823 0.196 0.000 0.992 85 V HN 0.538 nan 8.190 nan 0.000 0.471 86 V N 0.114 120.072 119.914 0.072 0.000 3.645 86 V HA 0.520 4.640 4.120 0.000 0.000 0.275 86 V C 0.148 176.275 176.094 0.056 0.000 1.356 86 V CA 0.399 62.727 62.300 0.047 0.000 1.051 86 V CB 0.632 32.463 31.823 0.014 0.000 0.828 86 V HN 0.769 nan 8.190 nan 0.000 0.441 87 D N -0.158 120.300 120.400 0.097 0.000 2.694 87 D HA 0.502 5.142 4.640 0.000 0.000 0.260 87 D C -1.472 174.982 176.300 0.257 0.000 1.250 87 D CA -0.398 53.705 54.000 0.172 0.000 0.763 87 D CB 2.463 43.347 40.800 0.139 0.000 1.311 87 D HN 0.316 nan 8.370 nan 0.000 0.420 88 K N 1.138 121.720 120.400 0.303 0.000 2.562 88 K HA 0.610 4.930 4.320 0.000 0.000 0.267 88 K C -1.694 175.045 176.600 0.230 0.000 0.938 88 K CA -0.738 55.666 56.287 0.196 0.000 0.840 88 K CB 1.380 33.940 32.500 0.101 0.000 1.390 88 K HN 0.346 nan 8.250 nan 0.000 0.428 89 F N -0.155 119.787 119.950 -0.014 0.000 2.643 89 F HA 0.764 5.292 4.527 0.000 0.000 0.314 89 F C -1.751 174.013 175.800 -0.061 0.000 1.096 89 F CA -1.076 56.881 58.000 -0.071 0.000 0.953 89 F CB 1.325 40.214 39.000 -0.185 0.000 1.345 89 F HN 0.070 nan 8.300 nan 0.000 0.468 90 V N 1.516 121.524 119.914 0.156 0.000 2.735 90 V HA 0.912 5.032 4.120 0.000 0.000 0.310 90 V C 0.323 176.531 176.094 0.191 0.000 1.061 90 V CA -0.038 62.308 62.300 0.077 0.000 0.913 90 V CB 0.750 32.598 31.823 0.042 0.000 1.005 90 V HN 1.626 nan 8.190 nan 0.000 0.428 91 G N 3.810 112.697 108.800 0.145 0.000 2.685 91 G HA2 -0.122 3.838 3.960 0.000 0.000 0.387 91 G HA3 -0.122 3.838 3.960 0.000 0.000 0.387 91 G C -0.717 174.284 174.900 0.169 0.000 1.324 91 G CA -0.455 44.720 45.100 0.124 0.000 0.878 91 G HN 0.797 nan 8.290 nan 0.000 0.527 92 I N 0.751 121.371 120.570 0.083 0.000 2.581 92 I HA 0.435 4.605 4.170 0.000 0.000 0.288 92 I C 0.502 176.592 176.117 -0.044 0.000 1.047 92 I CA -0.275 61.050 61.300 0.042 0.000 1.374 92 I CB 1.117 39.124 38.000 0.011 0.000 1.423 92 I HN 0.286 nan 8.210 nan 0.000 0.549 93 K N 3.494 123.818 120.400 -0.125 0.000 2.426 93 K HA 0.343 4.663 4.320 0.000 0.000 0.251 93 K C -1.027 175.487 176.600 -0.145 0.000 0.941 93 K CA -0.799 55.348 56.287 -0.234 0.000 0.808 93 K CB 2.228 34.395 32.500 -0.556 0.000 1.265 93 K HN 0.648 nan 8.250 nan 0.000 0.432 94 D N 0.007 120.334 120.400 -0.121 0.000 2.398 94 D HA 0.018 4.658 4.640 0.000 0.000 0.264 94 D C 0.703 176.956 176.300 -0.079 0.000 1.263 94 D CA 0.030 53.982 54.000 -0.080 0.000 1.037 94 D CB 0.645 41.409 40.800 -0.060 0.000 1.101 94 D HN 0.488 nan 8.370 nan 0.000 0.551 95 E N -1.103 119.066 120.200 -0.052 0.000 2.076 95 E HA -0.115 4.235 4.350 0.000 0.000 0.190 95 E C 1.315 177.894 176.600 -0.036 0.000 0.979 95 E CA 0.869 57.246 56.400 -0.039 0.000 0.807 95 E CB -0.007 29.678 29.700 -0.026 0.000 0.761 95 E HN 0.430 nan 8.360 nan 0.000 0.454 96 D N 0.854 121.231 120.400 -0.037 0.000 2.144 96 D HA -0.153 4.487 4.640 0.000 0.000 0.199 96 D C 1.882 178.161 176.300 -0.036 0.000 0.984 96 D CA 1.037 55.019 54.000 -0.030 0.000 0.834 96 D CB -0.130 40.653 40.800 -0.029 0.000 0.955 96 D HN 0.195 nan 8.370 nan 0.000 0.465 97 Q N -0.209 119.550 119.800 -0.068 0.000 2.079 97 Q HA -0.005 4.335 4.340 0.000 0.000 0.200 97 Q C 2.431 178.375 176.000 -0.094 0.000 0.974 97 Q CA 0.595 56.337 55.803 -0.101 0.000 0.840 97 Q CB 0.004 28.631 28.738 -0.185 0.000 0.898 97 Q HN 0.304 nan 8.270 nan 0.000 0.430 98 L N 0.469 121.634 121.223 -0.097 0.000 2.093 98 L HA -0.178 4.162 4.340 0.000 0.000 0.208 98 L C 2.452 179.374 176.870 0.085 0.000 1.085 98 L CA 1.086 55.917 54.840 -0.015 0.000 0.755 98 L CB -0.375 41.673 42.059 -0.018 0.000 0.904 98 L HN 0.305 nan 8.230 nan 0.000 0.435 99 E N 0.602 120.822 120.200 0.035 0.000 2.051 99 E HA -0.241 4.109 4.350 0.000 0.000 0.192 99 E C 2.253 178.880 176.600 0.046 0.000 0.991 99 E CA 1.202 57.622 56.400 0.033 0.000 0.799 99 E CB 0.017 29.721 29.700 0.006 0.000 0.748 99 E HN 0.442 nan 8.360 nan 0.000 0.449 100 A N 0.695 123.542 122.820 0.045 0.000 1.902 100 A HA -0.187 4.133 4.320 0.000 0.000 0.217 100 A C 2.015 179.654 177.584 0.093 0.000 1.181 100 A CA 1.364 53.430 52.037 0.048 0.000 0.623 100 A CB -0.952 18.069 19.000 0.034 0.000 0.818 100 A HN 0.517 nan 8.150 nan 0.000 0.443 101 F N 0.586 120.518 119.950 -0.029 0.000 2.126 101 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 101 F C 1.915 177.734 175.800 0.032 0.000 1.096 101 F CA 1.804 59.809 58.000 0.010 0.000 1.255 101 F CB -0.206 38.801 39.000 0.011 0.000 0.997 101 F HN 0.143 nan 8.300 nan 0.000 0.479 102 L N -0.059 121.208 121.223 0.073 0.000 2.072 102 L HA -0.188 4.152 4.340 0.000 0.000 0.205 102 L C 2.426 179.255 176.870 -0.067 0.000 1.079 102 L CA 1.359 56.182 54.840 -0.028 0.000 0.752 102 L CB -0.696 41.396 42.059 0.054 0.000 0.906 102 L HN 0.044 nan 8.230 nan 0.000 0.436 103 K N 0.300 120.681 120.400 -0.032 0.000 2.147 103 K HA -0.179 4.141 4.320 0.000 0.000 0.205 103 K C 2.094 178.659 176.600 -0.059 0.000 1.049 103 K CA 1.195 57.459 56.287 -0.038 0.000 0.936 103 K CB -0.027 32.462 32.500 -0.018 0.000 0.722 103 K HN 0.276 nan 8.250 nan 0.000 0.446 104 K N 0.545 120.896 120.400 -0.082 0.000 2.097 104 K HA -0.115 4.205 4.320 0.000 0.000 0.205 104 K C 2.038 178.562 176.600 -0.127 0.000 1.050 104 K CA 0.735 56.967 56.287 -0.090 0.000 0.938 104 K CB -0.068 32.379 32.500 -0.088 0.000 0.718 104 K HN -0.003 nan 8.250 nan 0.000 0.442 105 L N 1.156 122.258 121.223 -0.202 0.000 2.044 105 L HA -0.055 4.285 4.340 0.000 0.000 0.205 105 L C 1.815 178.619 176.870 -0.109 0.000 1.075 105 L CA 1.579 56.302 54.840 -0.194 0.000 0.747 105 L CB -0.126 41.753 42.059 -0.301 0.000 0.903 105 L HN 0.104 nan 8.230 nan 0.000 0.435 106 I N -0.690 119.827 120.570 -0.089 0.000 2.406 106 I HA 0.176 4.346 4.170 0.000 0.000 0.249 106 I C 1.290 177.382 176.117 -0.041 0.000 1.122 106 I CA 0.607 61.874 61.300 -0.054 0.000 1.431 106 I CB -0.591 37.385 38.000 -0.041 0.000 1.087 106 I HN 0.462 nan 8.210 nan 0.000 0.424 107 G N 0.000 108.775 108.800 -0.042 0.000 5.446 107 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 107 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 107 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925