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 1fim_1_A DATA FIRST_RESID 1 DATA SEQUENCE PAFIVNTNVP RASVPEGFLS ELTQQLAQAT GKPAQYIAVH VVPDQLXTFS DATA SEQUENCE GTSDPCALCS LHSIGKIGGA QNRNYSKLLC GLLSDRLHIS PDRVYINYYD DATA SEQUENCE ANA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.386 177.300 0.143 0.000 1.155 1 P CA 0.000 63.175 63.100 0.125 0.000 0.800 1 P CB 0.000 31.776 31.700 0.127 0.000 0.726 2 A N 0.238 123.181 122.820 0.203 0.000 2.359 2 A HA 0.678 4.995 4.320 -0.004 0.000 0.303 2 A C -1.751 176.042 177.584 0.349 0.000 1.066 2 A CA -0.500 51.659 52.037 0.204 0.000 0.730 2 A CB 1.105 20.163 19.000 0.097 0.000 1.211 2 A HN 0.431 nan 8.150 nan 0.000 0.439 3 F N 4.634 124.649 119.950 0.108 0.000 2.402 3 F HA 0.643 5.168 4.527 -0.003 0.000 0.355 3 F C -0.941 174.917 175.800 0.097 0.000 1.123 3 F CA -1.718 56.340 58.000 0.098 0.000 1.021 3 F CB 1.000 40.014 39.000 0.024 0.000 1.160 3 F HN 0.359 nan 8.300 nan 0.000 0.451 4 I N 7.080 127.462 120.570 -0.314 0.000 2.377 4 I HA 0.435 4.603 4.170 -0.004 0.000 0.293 4 I C -0.614 175.132 176.117 -0.617 0.000 0.987 4 I CA -1.154 59.944 61.300 -0.337 0.000 1.185 4 I CB 1.295 39.221 38.000 -0.123 0.000 1.341 4 I HN 0.201 nan 8.210 nan 0.000 0.455 5 V N 6.293 125.912 119.914 -0.491 0.000 2.444 5 V HA 0.429 4.547 4.120 -0.004 0.000 0.294 5 V C -0.140 175.822 176.094 -0.220 0.000 1.022 5 V CA -0.776 61.301 62.300 -0.372 0.000 0.850 5 V CB 1.843 33.519 31.823 -0.246 0.000 0.992 5 V HN 0.641 nan 8.190 nan 0.000 0.426 6 N N 2.532 121.146 118.700 -0.143 0.000 2.424 6 N HA 0.516 5.254 4.740 -0.004 0.000 0.271 6 N C -0.545 174.939 175.510 -0.043 0.000 0.985 6 N CA -0.110 52.883 53.050 -0.094 0.000 0.921 6 N CB 2.289 40.737 38.487 -0.064 0.000 1.149 6 N HN 0.695 nan 8.380 nan 0.000 0.492 7 T N 0.301 114.831 114.554 -0.040 0.000 2.903 7 T HA 0.230 4.578 4.350 -0.004 0.000 0.299 7 T C 0.544 175.228 174.700 -0.026 0.000 1.093 7 T CA -0.717 61.365 62.100 -0.030 0.000 1.002 7 T CB 0.731 69.577 68.868 -0.037 0.000 1.127 7 T HN 0.540 nan 8.240 nan 0.000 0.488 8 N N 2.127 120.812 118.700 -0.025 0.000 2.336 8 N HA 0.051 4.789 4.740 -0.004 0.000 0.189 8 N C 0.719 176.214 175.510 -0.025 0.000 1.113 8 N CA 0.116 53.154 53.050 -0.019 0.000 0.858 8 N CB -0.623 37.858 38.487 -0.011 0.000 0.970 8 N HN 0.476 nan 8.380 nan 0.000 0.471 9 V N -2.047 117.844 119.914 -0.037 0.000 2.811 9 V HA 0.459 4.577 4.120 -0.004 0.000 0.302 9 V C -2.484 173.589 176.094 -0.035 0.000 1.063 9 V CA -1.943 60.333 62.300 -0.040 0.000 1.088 9 V CB 0.253 32.038 31.823 -0.063 0.000 0.982 9 V HN -0.105 nan 8.190 nan 0.000 0.485 10 P HA 0.157 nan 4.420 nan 0.000 0.269 10 P C 0.655 177.939 177.300 -0.027 0.000 1.215 10 P CA -0.273 62.814 63.100 -0.021 0.000 0.780 10 P CB 0.395 32.086 31.700 -0.015 0.000 0.898 11 R N 2.913 123.403 120.500 -0.016 0.000 2.127 11 R HA -0.146 4.192 4.340 -0.004 0.000 0.238 11 R C 1.508 177.798 176.300 -0.016 0.000 1.134 11 R CA 2.052 58.146 56.100 -0.011 0.000 0.975 11 R CB -1.117 29.184 30.300 0.003 0.000 0.865 11 R HN 0.538 nan 8.270 nan 0.000 0.447 12 A N 0.156 122.967 122.820 -0.015 0.000 2.206 12 A HA -0.041 4.277 4.320 -0.004 0.000 0.211 12 A C 1.830 179.398 177.584 -0.025 0.000 1.158 12 A CA 1.090 53.119 52.037 -0.014 0.000 0.761 12 A CB -0.234 18.762 19.000 -0.007 0.000 0.801 12 A HN 0.500 nan 8.150 nan 0.000 0.473 13 S N -0.994 114.681 115.700 -0.041 0.000 2.575 13 S HA 0.222 4.690 4.470 -0.004 0.000 0.215 13 S C 0.231 174.754 174.600 -0.130 0.000 0.966 13 S CA -0.045 58.121 58.200 -0.058 0.000 0.911 13 S CB -0.306 62.868 63.200 -0.043 0.000 0.780 13 S HN 0.066 nan 8.310 nan 0.000 0.514 14 V N 4.013 123.852 119.914 -0.126 0.000 2.385 14 V HA 0.375 4.493 4.120 -0.004 0.000 0.269 14 V C -2.199 173.832 176.094 -0.104 0.000 1.043 14 V CA -1.878 60.305 62.300 -0.195 0.000 0.906 14 V CB 0.550 32.306 31.823 -0.113 0.000 0.995 14 V HN 0.241 nan 8.190 nan 0.000 0.467 15 P HA 0.088 nan 4.420 nan 0.000 0.270 15 P C -0.112 177.224 177.300 0.060 0.000 1.223 15 P CA -0.251 62.838 63.100 -0.019 0.000 0.785 15 P CB 0.570 32.261 31.700 -0.014 0.000 0.923 16 E N 0.835 121.066 120.200 0.052 0.000 2.316 16 E HA 0.298 4.645 4.350 -0.004 0.000 0.275 16 E C 0.853 177.502 176.600 0.081 0.000 1.029 16 E CA 0.454 56.891 56.400 0.061 0.000 0.871 16 E CB -0.289 29.434 29.700 0.039 0.000 1.022 16 E HN 0.739 nan 8.360 nan 0.000 0.418 17 G N 4.270 113.125 108.800 0.092 0.000 2.176 17 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.232 17 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.232 17 G C 0.417 175.394 174.900 0.129 0.000 0.986 17 G CA 0.183 45.334 45.100 0.085 0.000 0.643 17 G HN 0.639 nan 8.290 nan 0.000 0.522 18 F N 1.378 121.332 119.950 0.006 0.000 2.134 18 F HA 0.105 4.629 4.527 -0.005 0.000 0.299 18 F C 2.407 178.221 175.800 0.023 0.000 1.097 18 F CA 1.981 59.987 58.000 0.009 0.000 1.264 18 F CB -0.158 38.845 39.000 0.004 0.000 1.001 18 F HN 0.160 nan 8.300 nan 0.000 0.479 19 L N -0.120 121.087 121.223 -0.026 0.000 2.141 19 L HA -0.162 4.176 4.340 -0.004 0.000 0.209 19 L C 2.598 179.404 176.870 -0.108 0.000 1.094 19 L CA 1.790 56.563 54.840 -0.112 0.000 0.763 19 L CB -1.646 40.413 42.059 -0.000 0.000 0.908 19 L HN 0.337 nan 8.230 nan 0.000 0.437 20 S N -0.863 114.805 115.700 -0.054 0.000 2.371 20 S HA -0.211 4.256 4.470 -0.004 0.000 0.224 20 S C 1.785 176.344 174.600 -0.070 0.000 1.029 20 S CA 1.012 59.185 58.200 -0.044 0.000 0.978 20 S CB -0.291 62.901 63.200 -0.012 0.000 0.833 20 S HN 0.435 nan 8.310 nan 0.000 0.466 21 E N 0.938 121.090 120.200 -0.079 0.000 2.017 21 E HA -0.166 4.181 4.350 -0.004 0.000 0.193 21 E C 2.093 178.603 176.600 -0.149 0.000 0.997 21 E CA 1.256 57.606 56.400 -0.083 0.000 0.804 21 E CB -0.287 29.392 29.700 -0.034 0.000 0.757 21 E HN 0.378 nan 8.360 nan 0.000 0.448 22 L N 1.133 122.181 121.223 -0.292 0.000 2.013 22 L HA -0.217 4.121 4.340 -0.004 0.000 0.212 22 L C 2.361 179.131 176.870 -0.167 0.000 1.073 22 L CA 2.328 56.989 54.840 -0.298 0.000 0.753 22 L CB -0.987 40.771 42.059 -0.502 0.000 0.890 22 L HN 0.209 nan 8.230 nan 0.000 0.432 23 T N -0.797 113.680 114.554 -0.129 0.000 2.684 23 T HA -0.263 4.085 4.350 -0.004 0.000 0.267 23 T C 1.788 176.442 174.700 -0.076 0.000 1.036 23 T CA 1.933 63.988 62.100 -0.076 0.000 1.148 23 T CB -0.237 68.598 68.868 -0.055 0.000 0.863 23 T HN 0.517 nan 8.240 nan 0.000 0.436 24 Q N 0.271 120.025 119.800 -0.076 0.000 2.119 24 Q HA -0.075 4.262 4.340 -0.004 0.000 0.201 24 Q C 2.694 178.649 176.000 -0.075 0.000 0.972 24 Q CA 0.837 56.602 55.803 -0.063 0.000 0.847 24 Q CB -0.091 28.617 28.738 -0.049 0.000 0.903 24 Q HN 0.463 nan 8.270 nan 0.000 0.433 25 Q N 0.621 120.364 119.800 -0.095 0.000 2.016 25 Q HA -0.102 4.236 4.340 -0.004 0.000 0.200 25 Q C 2.246 178.156 176.000 -0.150 0.000 0.978 25 Q CA 1.098 56.835 55.803 -0.109 0.000 0.833 25 Q CB -0.241 28.426 28.738 -0.119 0.000 0.895 25 Q HN 0.421 nan 8.270 nan 0.000 0.427 26 L N 0.264 121.380 121.223 -0.180 0.000 2.083 26 L HA -0.192 4.145 4.340 -0.004 0.000 0.209 26 L C 2.419 179.190 176.870 -0.165 0.000 1.083 26 L CA 1.045 55.747 54.840 -0.230 0.000 0.752 26 L CB -0.510 41.427 42.059 -0.203 0.000 0.899 26 L HN 0.148 nan 8.230 nan 0.000 0.433 27 A N -0.781 121.978 122.820 -0.101 0.000 1.933 27 A HA -0.249 4.068 4.320 -0.004 0.000 0.218 27 A C 2.191 179.740 177.584 -0.058 0.000 1.175 27 A CA 1.534 53.534 52.037 -0.063 0.000 0.628 27 A CB -0.369 18.603 19.000 -0.048 0.000 0.814 27 A HN 0.455 nan 8.150 nan 0.000 0.444 28 Q N -0.766 118.994 119.800 -0.066 0.000 1.990 28 Q HA -0.051 4.287 4.340 -0.004 0.000 0.200 28 Q C 2.530 178.501 176.000 -0.047 0.000 0.980 28 Q CA 1.367 57.142 55.803 -0.046 0.000 0.832 28 Q CB -0.407 28.306 28.738 -0.043 0.000 0.897 28 Q HN 0.644 nan 8.270 nan 0.000 0.427 29 A N 0.743 123.506 122.820 -0.094 0.000 1.892 29 A HA -0.242 4.075 4.320 -0.004 0.000 0.218 29 A C 2.230 179.784 177.584 -0.051 0.000 1.188 29 A CA 2.338 54.317 52.037 -0.097 0.000 0.631 29 A CB -1.131 17.693 19.000 -0.293 0.000 0.822 29 A HN 0.582 nan 8.150 nan 0.000 0.447 30 T N -4.642 109.829 114.554 -0.138 0.000 3.100 30 T HA 0.390 4.737 4.350 -0.004 0.000 0.253 30 T C 1.458 176.185 174.700 0.045 0.000 1.118 30 T CA 1.074 63.163 62.100 -0.018 0.000 1.058 30 T CB -0.025 68.794 68.868 -0.081 0.000 0.953 30 T HN 1.817 nan 8.240 nan 0.000 0.515 31 G N 1.682 110.495 108.800 0.021 0.000 2.155 31 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.257 31 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.257 31 G C -0.004 174.921 174.900 0.042 0.000 0.983 31 G CA 0.245 45.364 45.100 0.032 0.000 0.676 31 G HN 0.619 nan 8.290 nan 0.000 0.528 32 K N 0.995 121.422 120.400 0.046 0.000 2.110 32 K HA 0.456 4.773 4.320 -0.004 0.000 0.263 32 K C -2.282 174.337 176.600 0.032 0.000 0.975 32 K CA -1.794 54.547 56.287 0.089 0.000 0.895 32 K CB 2.162 34.750 32.500 0.147 0.000 1.060 32 K HN 0.144 nan 8.250 nan 0.000 0.448 33 P HA 0.042 nan 4.420 nan 0.000 0.275 33 P C 0.308 177.553 177.300 -0.093 0.000 1.228 33 P CA -0.047 62.996 63.100 -0.094 0.000 0.786 33 P CB 0.831 32.413 31.700 -0.198 0.000 0.927 34 A N 3.109 125.884 122.820 -0.075 0.000 2.054 34 A HA -0.271 4.046 4.320 -0.004 0.000 0.223 34 A C 2.185 179.735 177.584 -0.057 0.000 1.169 34 A CA 2.229 54.234 52.037 -0.052 0.000 0.655 34 A CB -1.318 17.652 19.000 -0.050 0.000 0.812 34 A HN 0.758 nan 8.150 nan 0.000 0.462 35 Q N -2.280 117.436 119.800 -0.140 0.000 2.226 35 Q HA -0.190 4.148 4.340 -0.004 0.000 0.204 35 Q C 0.825 176.805 176.000 -0.033 0.000 0.975 35 Q CA 1.621 57.325 55.803 -0.165 0.000 0.866 35 Q CB -0.413 28.114 28.738 -0.351 0.000 0.915 35 Q HN 0.658 nan 8.270 nan 0.000 0.440 36 Y N 0.696 120.997 120.300 0.001 0.000 2.532 36 Y HA 0.442 4.989 4.550 -0.004 0.000 0.283 36 Y C 0.314 176.221 175.900 0.012 0.000 1.181 36 Y CA -1.052 57.053 58.100 0.008 0.000 1.256 36 Y CB 0.403 38.869 38.460 0.011 0.000 1.112 36 Y HN 0.057 nan 8.280 nan 0.000 0.521 37 I N 0.155 120.811 120.570 0.143 0.000 2.530 37 I HA 0.695 4.862 4.170 -0.004 0.000 0.297 37 I C -0.334 175.825 176.117 0.071 0.000 1.011 37 I CA -1.149 60.206 61.300 0.091 0.000 1.107 37 I CB 1.934 39.962 38.000 0.048 0.000 1.285 37 I HN -0.085 nan 8.210 nan 0.000 0.436 38 A N 5.489 128.356 122.820 0.078 0.000 2.422 38 A HA 0.829 5.147 4.320 -0.004 0.000 0.302 38 A C -1.210 176.432 177.584 0.096 0.000 1.041 38 A CA -0.493 51.583 52.037 0.065 0.000 0.708 38 A CB 1.818 20.847 19.000 0.049 0.000 1.257 38 A HN 0.401 nan 8.150 nan 0.000 0.414 39 V N 2.374 122.338 119.914 0.083 0.000 2.656 39 V HA 0.514 4.631 4.120 -0.004 0.000 0.307 39 V C -0.516 175.654 176.094 0.126 0.000 1.051 39 V CA -0.412 61.955 62.300 0.111 0.000 0.893 39 V CB 1.842 33.708 31.823 0.071 0.000 0.999 39 V HN 0.992 nan 8.190 nan 0.000 0.426 40 H N 2.947 122.005 119.070 -0.021 0.000 2.924 40 H HA 0.695 5.249 4.556 -0.004 0.000 0.333 40 H C -1.915 173.382 175.328 -0.050 0.000 0.979 40 H CA -0.539 55.489 56.048 -0.033 0.000 1.326 40 H CB 1.970 31.706 29.762 -0.044 0.000 1.600 40 H HN 0.475 nan 8.280 nan 0.000 0.520 41 V N 6.417 126.410 119.914 0.132 0.000 2.417 41 V HA 0.228 4.345 4.120 -0.004 0.000 0.291 41 V C -0.337 175.754 176.094 -0.006 0.000 1.024 41 V CA -0.709 61.603 62.300 0.020 0.000 0.861 41 V CB 1.573 33.482 31.823 0.144 0.000 0.985 41 V HN 0.528 nan 8.190 nan 0.000 0.436 42 V N 7.678 127.522 119.914 -0.117 0.000 2.325 42 V HA 0.418 4.536 4.120 -0.004 0.000 0.280 42 V C -2.094 173.974 176.094 -0.043 0.000 1.016 42 V CA -1.323 60.927 62.300 -0.083 0.000 0.818 42 V CB 1.376 33.095 31.823 -0.173 0.000 1.019 42 V HN 0.714 nan 8.190 nan 0.000 0.434 43 P HA 0.415 nan 4.420 nan 0.000 0.301 43 P C -0.422 176.872 177.300 -0.011 0.000 1.309 43 P CA -0.188 62.904 63.100 -0.014 0.000 0.782 43 P CB 0.874 32.568 31.700 -0.009 0.000 1.282 44 D N -2.450 117.942 120.400 -0.013 0.000 2.870 44 D HA -0.108 4.529 4.640 -0.004 0.000 0.228 44 D C -0.163 176.134 176.300 -0.006 0.000 1.147 44 D CA 1.002 54.998 54.000 -0.008 0.000 0.757 44 D CB -0.890 39.908 40.800 -0.002 0.000 1.091 44 D HN 0.382 nan 8.370 nan 0.000 0.429 45 Q N -0.238 119.558 119.800 -0.008 0.000 2.227 45 Q HA 0.549 4.886 4.340 -0.004 0.000 0.245 45 Q C 1.150 177.151 176.000 0.002 0.000 0.926 45 Q CA -0.402 55.398 55.803 -0.004 0.000 0.895 45 Q CB 1.629 30.362 28.738 -0.008 0.000 1.230 45 Q HN 0.323 nan 8.270 nan 0.000 0.450 49 F N 1.446 121.388 119.950 -0.013 0.000 2.605 49 F HA 0.581 5.105 4.527 -0.005 0.000 0.320 49 F C 0.458 176.250 175.800 -0.013 0.000 1.159 49 F CA -0.226 57.764 58.000 -0.018 0.000 0.999 49 F CB 1.908 40.905 39.000 -0.004 0.000 1.258 49 F HN 1.072 nan 8.300 nan 0.000 0.464 50 S N 3.673 119.400 115.700 0.046 0.000 3.581 50 S HA -0.078 4.390 4.470 -0.004 0.000 0.354 50 S C 1.133 175.776 174.600 0.071 0.000 1.059 50 S CA 1.594 59.824 58.200 0.050 0.000 1.060 50 S CB -1.736 61.570 63.200 0.177 0.000 0.908 50 S HN 2.293 nan 8.310 nan 0.000 0.475 51 G N -0.771 108.058 108.800 0.048 0.000 2.241 51 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.244 51 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.244 51 G C 0.179 175.111 174.900 0.053 0.000 0.998 51 G CA 0.642 45.766 45.100 0.040 0.000 0.621 51 G HN 1.761 nan 8.290 nan 0.000 0.519 52 T N -2.169 112.435 114.554 0.083 0.000 2.887 52 T HA 0.680 5.028 4.350 -0.004 0.000 0.292 52 T C 0.790 175.531 174.700 0.068 0.000 1.087 52 T CA 0.641 62.779 62.100 0.062 0.000 1.009 52 T CB 1.639 70.537 68.868 0.049 0.000 1.203 52 T HN 1.207 nan 8.240 nan 0.000 0.518 53 S N -0.641 115.084 115.700 0.041 0.000 2.573 53 S HA 0.235 4.702 4.470 -0.004 0.000 0.244 53 S C -0.153 174.454 174.600 0.011 0.000 0.984 53 S CA -0.605 57.613 58.200 0.031 0.000 1.001 53 S CB -0.665 62.549 63.200 0.023 0.000 0.788 53 S HN 0.647 nan 8.310 nan 0.000 0.456 54 D N 3.658 124.062 120.400 0.008 0.000 2.378 54 D HA 0.250 4.888 4.640 -0.004 0.000 0.238 54 D C -2.491 173.784 176.300 -0.042 0.000 1.180 54 D CA -1.243 52.748 54.000 -0.014 0.000 0.895 54 D CB 0.379 41.170 40.800 -0.015 0.000 1.192 54 D HN 0.146 nan 8.370 nan 0.000 0.438 55 P HA -0.013 nan 4.420 nan 0.000 0.262 55 P C -0.484 176.732 177.300 -0.139 0.000 1.182 55 P CA 0.157 63.215 63.100 -0.069 0.000 0.761 55 P CB 0.269 31.941 31.700 -0.046 0.000 0.795 56 C N 1.463 120.666 119.300 -0.161 0.000 3.336 56 C HA 0.955 5.413 4.460 -0.004 0.000 0.339 56 C C -1.244 173.642 174.990 -0.173 0.000 1.468 56 C CA -1.071 57.763 59.018 -0.307 0.000 1.287 56 C CB 1.148 28.595 27.740 -0.488 0.000 1.682 56 C HN 0.630 nan 8.230 nan 0.000 0.451 57 A N 0.757 123.477 122.820 -0.168 0.000 2.456 57 A HA 0.711 5.028 4.320 -0.004 0.000 0.288 57 A C -1.513 176.143 177.584 0.119 0.000 1.042 57 A CA -0.255 51.775 52.037 -0.013 0.000 0.738 57 A CB 0.784 19.783 19.000 -0.002 0.000 1.266 57 A HN 1.032 nan 8.150 nan 0.000 0.407 58 L N 2.365 123.670 121.223 0.138 0.000 2.280 58 L HA 0.512 4.850 4.340 -0.004 0.000 0.287 58 L C -0.649 176.268 176.870 0.078 0.000 1.023 58 L CA -0.414 54.545 54.840 0.199 0.000 0.819 58 L CB 1.106 43.266 42.059 0.167 0.000 1.212 58 L HN 0.850 nan 8.230 nan 0.000 0.420 59 C N 1.312 120.662 119.300 0.084 0.000 2.848 59 C HA 0.850 5.307 4.460 -0.004 0.000 0.317 59 C C 0.070 175.062 174.990 0.003 0.000 1.260 59 C CA -0.842 58.133 59.018 -0.072 0.000 1.656 59 C CB 1.828 29.486 27.740 -0.137 0.000 2.174 59 C HN 0.813 nan 8.230 nan 0.000 0.479 60 S N 0.475 116.158 115.700 -0.028 0.000 2.546 60 S HA 0.728 5.196 4.470 -0.004 0.000 0.272 60 S C -1.468 173.260 174.600 0.213 0.000 1.140 60 S CA -0.529 57.723 58.200 0.087 0.000 0.920 60 S CB 1.327 64.701 63.200 0.290 0.000 1.083 60 S HN 0.823 nan 8.310 nan 0.000 0.476 61 L N 3.483 124.774 121.223 0.114 0.000 2.313 61 L HA 0.589 4.926 4.340 -0.004 0.000 0.283 61 L C -0.994 175.959 176.870 0.137 0.000 1.013 61 L CA -0.136 54.885 54.840 0.301 0.000 0.816 61 L CB 1.005 43.205 42.059 0.235 0.000 1.236 61 L HN 0.884 nan 8.230 nan 0.000 0.419 62 H N 3.734 122.963 119.070 0.265 0.000 2.511 62 H HA 0.541 5.095 4.556 -0.003 0.000 0.328 62 H C -0.814 174.622 175.328 0.180 0.000 1.044 62 H CA -0.761 55.430 56.048 0.239 0.000 1.212 62 H CB 1.609 31.476 29.762 0.175 0.000 1.428 62 H HN 0.603 nan 8.280 nan 0.000 0.483 63 S N 2.206 118.056 115.700 0.250 0.000 2.638 63 S HA 0.342 4.810 4.470 -0.004 0.000 0.302 63 S C 0.310 174.987 174.600 0.128 0.000 1.096 63 S CA -0.741 57.563 58.200 0.173 0.000 0.953 63 S CB 1.527 64.827 63.200 0.165 0.000 1.107 63 S HN 0.381 nan 8.310 nan 0.000 0.503 64 I N 2.439 123.055 120.570 0.078 0.000 2.410 64 I HA 0.535 4.703 4.170 -0.004 0.000 0.288 64 I C 0.749 176.889 176.117 0.037 0.000 1.106 64 I CA 0.442 61.769 61.300 0.045 0.000 1.389 64 I CB -0.316 37.684 38.000 0.001 0.000 1.561 64 I HN 0.745 nan 8.210 nan 0.000 0.605 65 G N 1.135 109.967 108.800 0.054 0.000 2.338 65 G HA2 0.214 4.172 3.960 -0.004 0.000 0.295 65 G HA3 0.214 4.172 3.960 -0.004 0.000 0.295 65 G C -1.566 173.360 174.900 0.044 0.000 1.461 65 G CA -0.949 44.174 45.100 0.039 0.000 0.817 65 G HN -0.036 nan 8.290 nan 0.000 0.556 66 K N 0.937 121.349 120.400 0.021 0.000 2.201 66 K HA 0.442 4.759 4.320 -0.004 0.000 0.278 66 K C -0.194 176.392 176.600 -0.024 0.000 1.027 66 K CA -0.590 55.700 56.287 0.005 0.000 0.909 66 K CB 1.294 33.790 32.500 -0.006 0.000 1.062 66 K HN 0.540 nan 8.250 nan 0.000 0.465 67 I N 2.878 123.416 120.570 -0.053 0.000 2.581 67 I HA 0.239 4.406 4.170 -0.004 0.000 0.288 67 I C 0.401 176.410 176.117 -0.179 0.000 1.047 67 I CA -0.088 61.131 61.300 -0.135 0.000 1.374 67 I CB 1.041 38.914 38.000 -0.212 0.000 1.423 67 I HN 0.743 nan 8.210 nan 0.000 0.549 68 G N 3.654 112.330 108.800 -0.207 0.000 2.502 68 G HA2 0.360 4.317 3.960 -0.004 0.000 0.305 68 G HA3 0.360 4.317 3.960 -0.004 0.000 0.305 68 G C 0.813 175.572 174.900 -0.236 0.000 1.190 68 G CA -0.091 44.900 45.100 -0.182 0.000 0.933 68 G HN 0.880 nan 8.290 nan 0.000 0.503 69 G N -0.205 108.487 108.800 -0.180 0.000 2.422 69 G HA2 0.031 3.989 3.960 -0.004 0.000 0.218 69 G HA3 0.031 3.989 3.960 -0.004 0.000 0.218 69 G C 1.881 176.658 174.900 -0.205 0.000 1.146 69 G CA 1.743 46.734 45.100 -0.182 0.000 0.769 69 G HN 0.913 nan 8.290 nan 0.000 0.547 70 A N 0.268 122.975 122.820 -0.188 0.000 1.930 70 A HA -0.023 4.295 4.320 -0.004 0.000 0.217 70 A C 2.322 179.737 177.584 -0.281 0.000 1.175 70 A CA 1.800 53.727 52.037 -0.183 0.000 0.627 70 A CB -0.355 18.563 19.000 -0.137 0.000 0.815 70 A HN 0.444 nan 8.150 nan 0.000 0.443 71 Q N -0.480 119.082 119.800 -0.397 0.000 2.050 71 Q HA -0.187 4.151 4.340 -0.004 0.000 0.202 71 Q C 2.205 177.662 176.000 -0.906 0.000 0.980 71 Q CA 1.331 56.691 55.803 -0.739 0.000 0.840 71 Q CB -0.291 27.972 28.738 -0.791 0.000 0.898 71 Q HN 0.747 nan 8.270 nan 0.000 0.424 72 N N 1.294 119.576 118.700 -0.696 0.000 2.036 72 N HA -0.221 4.516 4.740 -0.004 0.000 0.195 72 N C 1.665 176.962 175.510 -0.355 0.000 1.037 72 N CA 1.641 54.272 53.050 -0.698 0.000 0.855 72 N CB 0.011 38.161 38.487 -0.560 0.000 1.033 72 N HN 0.184 nan 8.380 nan 0.000 0.423 73 R N 0.279 120.629 120.500 -0.251 0.000 2.094 73 R HA -0.130 4.208 4.340 -0.004 0.000 0.239 73 R C 2.139 178.390 176.300 -0.083 0.000 1.137 73 R CA 1.882 57.905 56.100 -0.127 0.000 0.943 73 R CB -0.556 29.680 30.300 -0.108 0.000 0.850 73 R HN 0.363 nan 8.270 nan 0.000 0.433 74 N N -0.421 118.204 118.700 -0.126 0.000 2.166 74 N HA -0.174 4.564 4.740 -0.004 0.000 0.186 74 N C 1.393 176.987 175.510 0.139 0.000 1.019 74 N CA 1.239 54.275 53.050 -0.024 0.000 0.856 74 N CB -0.016 38.441 38.487 -0.051 0.000 0.993 74 N HN 0.199 nan 8.380 nan 0.000 0.426 75 Y N 0.414 120.677 120.300 -0.063 0.000 2.184 75 Y HA 0.058 4.607 4.550 -0.002 0.000 0.290 75 Y C 2.702 178.609 175.900 0.013 0.000 1.129 75 Y CA 0.670 58.752 58.100 -0.030 0.000 1.144 75 Y CB -0.921 37.544 38.460 0.008 0.000 0.995 75 Y HN 0.047 nan 8.280 nan 0.000 0.513 76 S N 0.298 116.134 115.700 0.227 0.000 2.353 76 S HA -0.194 4.273 4.470 -0.004 0.000 0.222 76 S C 1.992 176.645 174.600 0.089 0.000 1.035 76 S CA 1.442 59.738 58.200 0.160 0.000 1.025 76 S CB -0.253 63.021 63.200 0.124 0.000 0.902 76 S HN 0.412 nan 8.310 nan 0.000 0.440 77 K N 0.732 121.171 120.400 0.066 0.000 2.001 77 K HA -0.144 4.173 4.320 -0.004 0.000 0.214 77 K C 2.225 178.853 176.600 0.046 0.000 1.050 77 K CA 1.454 57.769 56.287 0.047 0.000 0.934 77 K CB -0.584 31.935 32.500 0.032 0.000 0.718 77 K HN 0.209 nan 8.250 nan 0.000 0.443 78 L N 1.468 122.720 121.223 0.048 0.000 2.017 78 L HA -0.172 4.166 4.340 -0.004 0.000 0.208 78 L C 2.112 178.986 176.870 0.008 0.000 1.073 78 L CA 1.462 56.317 54.840 0.024 0.000 0.745 78 L CB -0.220 41.847 42.059 0.013 0.000 0.894 78 L HN 0.129 nan 8.230 nan 0.000 0.432 79 L N -1.692 119.527 121.223 -0.007 0.000 2.072 79 L HA -0.224 4.114 4.340 -0.004 0.000 0.205 79 L C 2.585 179.500 176.870 0.075 0.000 1.079 79 L CA 1.113 55.939 54.840 -0.023 0.000 0.752 79 L CB -0.763 41.199 42.059 -0.162 0.000 0.906 79 L HN 0.384 nan 8.230 nan 0.000 0.436 80 C N 0.101 119.448 119.300 0.079 0.000 2.429 80 C HA -0.077 4.380 4.460 -0.004 0.000 0.277 80 C C 2.922 177.956 174.990 0.073 0.000 1.262 80 C CA 0.865 59.934 59.018 0.086 0.000 1.733 80 C CB -1.528 26.255 27.740 0.072 0.000 2.010 80 C HN 0.699 nan 8.230 nan 0.000 0.483 81 G N 0.162 108.997 108.800 0.060 0.000 2.422 81 G HA2 -0.179 3.778 3.960 -0.004 0.000 0.218 81 G HA3 -0.179 3.778 3.960 -0.004 0.000 0.218 81 G C 1.505 176.443 174.900 0.063 0.000 1.146 81 G CA 0.801 45.932 45.100 0.052 0.000 0.769 81 G HN 0.431 nan 8.290 nan 0.000 0.547 82 L N 0.521 121.791 121.223 0.078 0.000 2.027 82 L HA 0.146 4.484 4.340 -0.004 0.000 0.206 82 L C 2.738 179.710 176.870 0.170 0.000 1.074 82 L CA 1.305 56.214 54.840 0.116 0.000 0.745 82 L CB -0.569 41.551 42.059 0.103 0.000 0.898 82 L HN 0.203 nan 8.230 nan 0.000 0.433 83 L N -0.902 120.429 121.223 0.181 0.000 2.056 83 L HA -0.179 4.158 4.340 -0.004 0.000 0.207 83 L C 2.668 179.556 176.870 0.029 0.000 1.078 83 L CA 1.424 56.366 54.840 0.170 0.000 0.749 83 L CB -0.916 41.257 42.059 0.191 0.000 0.901 83 L HN 0.478 nan 8.230 nan 0.000 0.433 84 S N -0.680 115.040 115.700 0.033 0.000 2.355 84 S HA -0.179 4.288 4.470 -0.004 0.000 0.222 84 S C 1.565 176.155 174.600 -0.016 0.000 1.031 84 S CA 1.261 59.465 58.200 0.007 0.000 0.993 84 S CB -0.428 62.788 63.200 0.028 0.000 0.859 84 S HN 0.329 nan 8.310 nan 0.000 0.453 85 D N 1.677 122.076 120.400 -0.001 0.000 2.084 85 D HA -0.017 4.621 4.640 -0.004 0.000 0.194 85 D C 2.371 178.565 176.300 -0.177 0.000 0.990 85 D CA 1.125 55.117 54.000 -0.014 0.000 0.826 85 D CB -0.265 40.550 40.800 0.025 0.000 0.971 85 D HN 0.299 nan 8.370 nan 0.000 0.453 86 R N 0.010 120.402 120.500 -0.180 0.000 2.115 86 R HA 0.087 4.425 4.340 -0.004 0.000 0.226 86 R C 1.995 177.925 176.300 -0.617 0.000 1.100 86 R CA 0.455 56.354 56.100 -0.335 0.000 0.980 86 R CB -0.216 29.973 30.300 -0.185 0.000 0.875 86 R HN 0.308 nan 8.270 nan 0.000 0.445 87 L N -0.852 120.055 121.223 -0.526 0.000 2.766 87 L HA 0.203 4.541 4.340 -0.004 0.000 0.242 87 L C -0.548 176.135 176.870 -0.312 0.000 1.136 87 L CA -0.186 54.378 54.840 -0.460 0.000 0.933 87 L CB -0.228 41.628 42.059 -0.339 0.000 1.241 87 L HN 0.290 nan 8.230 nan 0.000 0.522 88 H N 0.206 119.227 119.070 -0.082 0.000 2.702 88 H HA -0.117 4.437 4.556 -0.004 0.000 0.328 88 H C -0.439 174.854 175.328 -0.059 0.000 1.111 88 H CA 0.076 56.089 56.048 -0.058 0.000 1.109 88 H CB -1.621 28.108 29.762 -0.055 0.000 1.606 88 H HN 0.265 nan 8.280 nan 0.000 0.399 89 I N 0.363 120.944 120.570 0.019 0.000 2.569 89 I HA 0.245 4.412 4.170 -0.004 0.000 0.296 89 I C 0.519 176.627 176.117 -0.015 0.000 1.028 89 I CA -0.930 60.355 61.300 -0.025 0.000 1.082 89 I CB 1.998 39.960 38.000 -0.064 0.000 1.264 89 I HN 0.388 nan 8.210 nan 0.000 0.429 90 S N 6.746 122.426 115.700 -0.033 0.000 2.549 90 S HA 0.221 4.688 4.470 -0.004 0.000 0.283 90 S C -1.292 173.297 174.600 -0.018 0.000 1.320 90 S CA -0.941 57.250 58.200 -0.016 0.000 1.058 90 S CB 0.824 64.011 63.200 -0.020 0.000 0.882 90 S HN 0.480 nan 8.310 nan 0.000 0.498 91 P HA -0.189 nan 4.420 nan 0.000 0.216 91 P C 0.535 177.858 177.300 0.038 0.000 1.150 91 P CA 1.728 64.843 63.100 0.026 0.000 0.843 91 P CB -0.414 31.307 31.700 0.036 0.000 0.787 92 D N -1.362 119.064 120.400 0.042 0.000 2.378 92 D HA -0.084 4.554 4.640 -0.004 0.000 0.227 92 D C 1.546 177.898 176.300 0.088 0.000 1.012 92 D CA 0.354 54.409 54.000 0.090 0.000 0.905 92 D CB -0.508 40.350 40.800 0.097 0.000 0.895 92 D HN 0.162 nan 8.370 nan 0.000 0.532 93 R N 0.024 120.473 120.500 -0.085 0.000 2.509 93 R HA 0.235 4.573 4.340 -0.004 0.000 0.300 93 R C -0.688 175.289 176.300 -0.537 0.000 0.985 93 R CA -0.157 55.644 56.100 -0.499 0.000 1.092 93 R CB 1.356 31.360 30.300 -0.493 0.000 1.237 93 R HN 0.118 nan 8.270 nan 0.000 0.546 94 V N 1.656 121.518 119.914 -0.086 0.000 2.328 94 V HA 0.228 4.345 4.120 -0.004 0.000 0.278 94 V C -0.962 175.281 176.094 0.248 0.000 1.021 94 V CA -0.762 61.568 62.300 0.050 0.000 0.838 94 V CB 1.053 32.913 31.823 0.061 0.000 0.999 94 V HN 0.082 nan 8.190 nan 0.000 0.447 95 Y N 5.749 126.196 120.300 0.246 0.000 2.352 95 Y HA 0.716 5.264 4.550 -0.004 0.000 0.339 95 Y C -0.249 175.731 175.900 0.135 0.000 0.992 95 Y CA -0.820 57.428 58.100 0.246 0.000 1.100 95 Y CB 1.546 40.199 38.460 0.323 0.000 1.192 95 Y HN 0.527 nan 8.280 nan 0.000 0.458 96 I N 5.628 125.998 120.570 -0.333 0.000 2.418 96 I HA 0.305 4.473 4.170 -0.004 0.000 0.287 96 I C -0.964 174.858 176.117 -0.491 0.000 1.008 96 I CA -0.795 60.341 61.300 -0.274 0.000 1.104 96 I CB 1.643 39.502 38.000 -0.234 0.000 1.264 96 I HN 0.585 nan 8.210 nan 0.000 0.438 97 N N 4.299 122.793 118.700 -0.343 0.000 2.443 97 N HA 0.486 5.223 4.740 -0.004 0.000 0.295 97 N C -1.503 173.555 175.510 -0.753 0.000 1.076 97 N CA -0.325 52.470 53.050 -0.425 0.000 0.919 97 N CB 1.098 39.443 38.487 -0.237 0.000 1.176 97 N HN 0.274 nan 8.380 nan 0.000 0.487 98 Y N 1.556 121.581 120.300 -0.459 0.000 2.335 98 Y HA 0.422 4.970 4.550 -0.003 0.000 0.338 98 Y C -0.777 174.791 175.900 -0.553 0.000 0.977 98 Y CA -0.501 57.390 58.100 -0.349 0.000 1.114 98 Y CB 0.863 39.223 38.460 -0.165 0.000 1.182 98 Y HN 0.419 nan 8.280 nan 0.000 0.463 99 Y N 1.155 121.441 120.300 -0.024 0.000 2.409 99 Y HA 0.202 4.751 4.550 -0.002 0.000 0.343 99 Y C -0.118 175.805 175.900 0.038 0.000 0.973 99 Y CA -1.608 56.467 58.100 -0.042 0.000 1.064 99 Y CB 1.471 39.808 38.460 -0.205 0.000 1.207 99 Y HN 0.520 nan 8.280 nan 0.000 0.452 100 D N 2.897 123.425 120.400 0.213 0.000 2.470 100 D HA 0.178 4.815 4.640 -0.004 0.000 0.226 100 D C 1.080 177.480 176.300 0.166 0.000 1.196 100 D CA 0.310 54.401 54.000 0.153 0.000 0.979 100 D CB 0.848 41.710 40.800 0.104 0.000 1.059 100 D HN 0.827 nan 8.370 nan 0.000 0.515 101 A N 4.264 127.200 122.820 0.193 0.000 2.171 101 A HA -0.238 4.080 4.320 -0.004 0.000 0.223 101 A C 1.227 178.875 177.584 0.107 0.000 1.166 101 A CA 1.252 53.398 52.037 0.181 0.000 0.668 101 A CB -0.354 18.756 19.000 0.183 0.000 0.807 101 A HN 0.694 nan 8.150 nan 0.000 0.475 102 N N -1.527 117.225 118.700 0.086 0.000 2.750 102 N HA 0.517 5.255 4.740 -0.004 0.000 0.253 102 N C -0.773 174.768 175.510 0.052 0.000 1.408 102 N CA 0.310 53.393 53.050 0.055 0.000 0.780 102 N CB 0.534 39.042 38.487 0.034 0.000 1.191 102 N HN 0.409 nan 8.380 nan 0.000 0.511 103 A N 0.000 122.856 122.820 0.059 0.000 2.254 103 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 103 A CA 0.000 52.069 52.037 0.053 0.000 0.836 103 A CB 0.000 19.038 19.000 0.063 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486