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 1kqs_1_J DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 E N 1.188 121.349 120.200 -0.065 0.000 2.338 2 E HA 0.479 4.829 4.350 -0.000 0.000 0.272 2 E C -0.323 176.240 176.600 -0.062 0.000 1.029 2 E CA -0.221 56.139 56.400 -0.066 0.000 0.872 2 E CB 1.368 31.012 29.700 -0.092 0.000 1.015 2 E HN 0.586 nan 8.360 nan 0.000 0.417 3 A N 4.222 127.019 122.820 -0.039 0.000 2.587 3 A HA -0.107 4.213 4.320 -0.000 0.000 0.235 3 A C 1.053 178.614 177.584 -0.040 0.000 1.044 3 A CA 0.268 52.289 52.037 -0.028 0.000 0.754 3 A CB 0.174 19.163 19.000 -0.017 0.000 0.968 3 A HN 0.840 nan 8.150 nan 0.000 0.509 4 L N 2.365 123.571 121.223 -0.029 0.000 2.217 4 L HA 0.054 4.394 4.340 -0.000 0.000 0.211 4 L C 1.889 178.750 176.870 -0.016 0.000 1.107 4 L CA 1.238 56.060 54.840 -0.030 0.000 0.783 4 L CB -0.345 41.708 42.059 -0.010 0.000 0.919 4 L HN 1.256 nan 8.230 nan 0.000 0.442 5 G N 0.129 108.924 108.800 -0.008 0.000 2.171 5 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.238 5 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.238 5 G C 0.041 174.946 174.900 0.008 0.000 1.039 5 G CA 0.186 45.285 45.100 -0.002 0.000 0.759 5 G HN 0.731 nan 8.290 nan 0.000 0.501 6 A N -0.871 121.956 122.820 0.012 0.000 2.590 6 A HA 0.592 4.912 4.320 -0.000 0.000 0.296 6 A C -1.077 176.520 177.584 0.022 0.000 1.050 6 A CA -0.345 51.704 52.037 0.020 0.000 0.697 6 A CB 0.977 19.996 19.000 0.031 0.000 1.277 6 A HN 0.180 nan 8.150 nan 0.000 0.411 7 D N 1.251 121.665 120.400 0.024 0.000 2.249 7 D HA 0.499 5.139 4.640 -0.000 0.000 0.246 7 D C -0.465 175.854 176.300 0.030 0.000 1.114 7 D CA 0.323 54.338 54.000 0.025 0.000 0.854 7 D CB 1.824 42.637 40.800 0.021 0.000 1.132 7 D HN 0.290 nan 8.370 nan 0.000 0.461 8 V N 2.051 121.983 119.914 0.031 0.000 2.667 8 V HA 0.355 4.475 4.120 -0.000 0.000 0.308 8 V C 0.437 176.548 176.094 0.027 0.000 1.048 8 V CA -0.666 61.654 62.300 0.033 0.000 0.928 8 V CB 2.143 33.985 31.823 0.032 0.000 1.004 8 V HN 0.470 nan 8.190 nan 0.000 0.444 9 T N 3.151 117.721 114.554 0.027 0.000 2.947 9 T HA 0.290 4.640 4.350 -0.000 0.000 0.337 9 T C -0.208 174.499 174.700 0.013 0.000 1.139 9 T CA -0.364 61.749 62.100 0.020 0.000 0.992 9 T CB 0.511 69.392 68.868 0.022 0.000 1.043 9 T HN 0.699 nan 8.240 nan 0.000 0.498 10 Q N 1.443 121.242 119.800 -0.000 0.000 2.436 10 Q HA 0.215 4.555 4.340 -0.000 0.000 0.326 10 Q C 1.328 177.321 176.000 -0.012 0.000 1.079 10 Q CA 0.496 56.287 55.803 -0.019 0.000 1.049 10 Q CB 0.188 28.892 28.738 -0.056 0.000 1.047 10 Q HN 0.797 nan 8.270 nan 0.000 0.386 11 G N 2.804 111.599 108.800 -0.008 0.000 3.277 11 G HA2 0.338 4.298 3.960 -0.000 0.000 0.243 11 G HA3 0.338 4.298 3.960 -0.000 0.000 0.243 11 G C -0.216 174.680 174.900 -0.007 0.000 1.107 11 G CA -0.148 44.952 45.100 0.000 0.000 0.771 11 G HN 0.395 nan 8.290 nan 0.000 0.544 12 L N -0.231 120.979 121.223 -0.022 0.000 2.333 12 L HA 0.678 5.018 4.340 -0.000 0.000 0.263 12 L C -0.595 176.256 176.870 -0.031 0.000 1.014 12 L CA -0.971 53.854 54.840 -0.025 0.000 0.820 12 L CB 2.423 44.461 42.059 -0.036 0.000 1.352 12 L HN 0.010 nan 8.230 nan 0.000 0.421 13 E N 0.217 120.407 120.200 -0.017 0.000 2.433 13 E HA 0.292 4.642 4.350 -0.000 0.000 0.273 13 E C -1.395 175.190 176.600 -0.024 0.000 0.950 13 E CA -1.105 55.290 56.400 -0.008 0.000 0.796 13 E CB 2.911 32.641 29.700 0.051 0.000 1.330 13 E HN 0.335 nan 8.360 nan 0.000 0.455 14 K N 0.236 120.620 120.400 -0.027 0.000 2.484 14 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 14 K C 0.630 177.201 176.600 -0.049 0.000 1.013 14 K CA 1.416 57.682 56.287 -0.035 0.000 1.029 14 K CB -0.051 32.432 32.500 -0.028 0.000 0.902 14 K HN 0.765 nan 8.250 nan 0.000 0.481 15 G N 2.228 111.004 108.800 -0.040 0.000 2.194 15 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.236 15 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.236 15 G C -0.140 174.743 174.900 -0.030 0.000 0.987 15 G CA 0.116 45.191 45.100 -0.041 0.000 0.635 15 G HN 0.625 nan 8.290 nan 0.000 0.520 16 S N 0.609 116.294 115.700 -0.025 0.000 2.564 16 S HA 0.567 5.037 4.470 -0.000 0.000 0.278 16 S C 0.469 175.057 174.600 -0.019 0.000 1.333 16 S CA -0.081 58.109 58.200 -0.018 0.000 1.048 16 S CB 1.059 64.249 63.200 -0.016 0.000 0.900 16 S HN 0.414 nan 8.310 nan 0.000 0.505 17 L N 4.629 125.843 121.223 -0.015 0.000 2.265 17 L HA 0.570 4.910 4.340 -0.000 0.000 0.289 17 L C 0.059 176.919 176.870 -0.016 0.000 1.033 17 L CA -0.392 54.438 54.840 -0.016 0.000 0.814 17 L CB 0.283 42.335 42.059 -0.012 0.000 1.203 17 L HN 0.617 nan 8.230 nan 0.000 0.423 18 I N -1.081 119.476 120.570 -0.022 0.000 3.067 18 I HA 0.611 4.781 4.170 -0.000 0.000 0.312 18 I C -0.097 176.005 176.117 -0.025 0.000 1.073 18 I CA -0.710 60.575 61.300 -0.025 0.000 1.016 18 I CB 2.170 40.150 38.000 -0.034 0.000 1.227 18 I HN 0.231 nan 8.210 nan 0.000 0.456 19 T N 1.656 116.194 114.554 -0.027 0.000 2.897 19 T HA 0.155 4.505 4.350 -0.000 0.000 0.294 19 T C -0.428 174.252 174.700 -0.034 0.000 1.004 19 T CA -0.205 61.880 62.100 -0.025 0.000 1.106 19 T CB 0.839 69.696 68.868 -0.020 0.000 0.949 19 T HN 0.667 nan 8.240 nan 0.000 0.520 20 C N 4.226 123.508 119.300 -0.030 0.000 2.168 20 C HA 0.626 5.086 4.460 -0.000 0.000 0.333 20 C C 1.207 176.178 174.990 -0.032 0.000 1.106 20 C CA -0.968 58.029 59.018 -0.035 0.000 1.574 20 C CB -2.195 25.526 27.740 -0.031 0.000 2.055 20 C HN 0.952 nan 8.230 nan 0.000 0.473 21 A N 5.273 128.070 122.820 -0.038 0.000 3.051 21 A HA 0.454 4.774 4.320 -0.000 0.000 0.257 21 A C 0.144 177.711 177.584 -0.029 0.000 1.785 21 A CA 0.216 52.234 52.037 -0.032 0.000 1.420 21 A CB -0.634 18.342 19.000 -0.039 0.000 1.063 21 A HN 1.008 nan 8.150 nan 0.000 0.630 22 D N -1.612 118.773 120.400 -0.025 0.000 2.779 22 D HA 0.102 4.742 4.640 -0.000 0.000 0.331 22 D C -0.344 175.946 176.300 -0.018 0.000 1.331 22 D CA -0.440 53.547 54.000 -0.022 0.000 0.866 22 D CB 0.021 40.803 40.800 -0.029 0.000 1.409 22 D HN 0.008 nan 8.370 nan 0.000 0.486 23 N N -0.982 117.709 118.700 -0.016 0.000 2.321 23 N HA 0.030 4.770 4.740 -0.000 0.000 0.242 23 N C 0.702 176.204 175.510 -0.014 0.000 1.141 23 N CA 0.238 53.280 53.050 -0.013 0.000 0.864 23 N CB -0.126 38.355 38.487 -0.009 0.000 1.100 23 N HN 0.529 nan 8.380 nan 0.000 0.510 24 T N -3.999 110.545 114.554 -0.018 0.000 3.007 24 T HA 0.166 4.516 4.350 -0.000 0.000 0.270 24 T C 1.490 176.180 174.700 -0.016 0.000 1.107 24 T CA 1.132 63.221 62.100 -0.018 0.000 1.118 24 T CB -0.307 68.547 68.868 -0.023 0.000 0.889 24 T HN 0.421 nan 8.240 nan 0.000 0.506 25 G N 0.632 109.424 108.800 -0.015 0.000 2.184 25 G HA2 0.102 4.062 3.960 -0.000 0.000 0.206 25 G HA3 0.102 4.062 3.960 -0.000 0.000 0.206 25 G C 0.128 175.020 174.900 -0.014 0.000 0.995 25 G CA -0.249 44.843 45.100 -0.013 0.000 0.651 25 G HN 1.149 nan 8.290 nan 0.000 0.511 26 A N 0.184 122.994 122.820 -0.017 0.000 2.260 26 A HA 0.828 5.147 4.320 -0.000 0.000 0.314 26 A C 1.046 178.619 177.584 -0.018 0.000 1.257 26 A CA 0.072 52.099 52.037 -0.018 0.000 0.871 26 A CB 0.608 19.594 19.000 -0.022 0.000 1.166 26 A HN 0.338 nan 8.150 nan 0.000 0.522 27 R N 1.199 121.690 120.500 -0.015 0.000 2.103 27 R HA 0.132 4.472 4.340 -0.000 0.000 0.212 27 R C 0.412 176.702 176.300 -0.016 0.000 1.107 27 R CA 0.644 56.735 56.100 -0.014 0.000 1.025 27 R CB 0.293 30.587 30.300 -0.011 0.000 0.929 27 R HN 0.815 nan 8.270 nan 0.000 0.456 28 E N 1.211 121.402 120.200 -0.016 0.000 2.187 28 E HA 0.360 4.710 4.350 -0.000 0.000 0.268 28 E C -1.231 175.357 176.600 -0.020 0.000 0.896 28 E CA -0.378 56.012 56.400 -0.017 0.000 0.766 28 E CB 1.213 30.905 29.700 -0.013 0.000 1.142 28 E HN 0.009 nan 8.360 nan 0.000 0.408 29 L N 3.697 124.906 121.223 -0.023 0.000 2.334 29 L HA 0.533 4.873 4.340 -0.000 0.000 0.273 29 L C -0.247 176.608 176.870 -0.024 0.000 1.013 29 L CA -0.964 53.861 54.840 -0.026 0.000 0.816 29 L CB 1.837 43.876 42.059 -0.033 0.000 1.278 29 L HN 0.461 nan 8.230 nan 0.000 0.431 30 K N 2.021 122.407 120.400 -0.024 0.000 2.394 30 K HA 0.454 4.774 4.320 -0.000 0.000 0.260 30 K C -1.098 175.487 176.600 -0.024 0.000 0.967 30 K CA -0.613 55.661 56.287 -0.023 0.000 0.855 30 K CB 1.751 34.239 32.500 -0.020 0.000 1.101 30 K HN 0.367 nan 8.250 nan 0.000 0.433 31 V N 6.505 126.403 119.914 -0.026 0.000 2.585 31 V HA 0.021 4.141 4.120 -0.000 0.000 0.296 31 V C 1.245 177.326 176.094 -0.022 0.000 1.035 31 V CA 0.453 62.737 62.300 -0.026 0.000 1.084 31 V CB 0.727 32.531 31.823 -0.031 0.000 0.953 31 V HN 0.851 nan 8.190 nan 0.000 0.483 32 I N 1.716 122.277 120.570 -0.015 0.000 3.971 32 I HA 0.165 4.335 4.170 -0.000 0.000 0.303 32 I C 0.686 176.805 176.117 0.003 0.000 1.233 32 I CA 0.584 61.879 61.300 -0.009 0.000 1.346 32 I CB 0.863 38.860 38.000 -0.006 0.000 1.273 32 I HN 0.644 nan 8.210 nan 0.000 0.448 33 S N -0.307 115.400 115.700 0.011 0.000 2.596 33 S HA 0.506 4.976 4.470 -0.000 0.000 0.270 33 S C -0.885 173.738 174.600 0.039 0.000 1.155 33 S CA -0.492 57.728 58.200 0.033 0.000 0.827 33 S CB 3.029 66.255 63.200 0.043 0.000 1.130 33 S HN -0.191 nan 8.310 nan 0.000 0.467 34 V N 2.422 122.375 119.914 0.065 0.000 2.350 34 V HA 0.326 4.446 4.120 -0.000 0.000 0.285 34 V C -0.061 176.127 176.094 0.158 0.000 1.014 34 V CA -0.642 61.702 62.300 0.074 0.000 0.831 34 V CB 0.680 32.480 31.823 -0.039 0.000 1.000 34 V HN 0.979 nan 8.190 nan 0.000 0.433 35 H N 4.047 123.158 119.070 0.070 0.000 3.152 35 H HA 0.244 4.800 4.556 0.000 0.000 0.319 35 H C 1.405 176.800 175.328 0.113 0.000 0.994 35 H CA 1.997 58.093 56.048 0.079 0.000 1.370 35 H CB 0.590 30.391 29.762 0.065 0.000 1.322 35 H HN 1.070 nan 8.280 nan 0.000 0.590 36 G N 3.247 111.859 108.800 -0.314 0.000 2.212 36 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.267 36 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.267 36 G C -0.252 174.680 174.900 0.054 0.000 1.002 36 G CA 0.777 45.808 45.100 -0.116 0.000 0.729 36 G HN 0.782 nan 8.290 nan 0.000 0.517 37 Y N 1.338 121.616 120.300 -0.036 0.000 2.360 37 Y HA 0.596 5.146 4.550 0.000 0.000 0.337 37 Y C 0.176 176.068 175.900 -0.013 0.000 1.039 37 Y CA -0.780 57.317 58.100 -0.005 0.000 1.109 37 Y CB 1.904 40.375 38.460 0.018 0.000 1.201 37 Y HN 0.581 nan 8.280 nan 0.000 0.458 38 S N 3.924 119.137 115.700 -0.812 0.000 2.557 38 S HA 0.796 5.266 4.470 -0.000 0.000 0.291 38 S C -0.172 173.867 174.600 -0.935 0.000 1.116 38 S CA -0.201 57.633 58.200 -0.610 0.000 0.992 38 S CB 1.395 64.419 63.200 -0.294 0.000 1.028 38 S HN 1.036 nan 8.310 nan 0.000 0.484 39 G N 1.046 109.499 108.800 -0.578 0.000 3.329 39 G HA2 0.670 4.630 3.960 -0.000 0.000 0.180 39 G HA3 0.670 4.630 3.960 -0.000 0.000 0.180 39 G C -0.260 174.567 174.900 -0.121 0.000 1.640 39 G CA -0.123 44.803 45.100 -0.290 0.000 1.018 39 G HN 1.079 nan 8.290 nan 0.000 0.581 40 T N -1.187 113.355 114.554 -0.020 0.000 2.885 40 T HA 0.371 4.721 4.350 -0.000 0.000 0.322 40 T C -0.955 173.755 174.700 0.016 0.000 1.387 40 T CA -0.641 61.452 62.100 -0.011 0.000 1.041 40 T CB 1.417 70.282 68.868 -0.006 0.000 1.287 40 T HN 0.542 nan 8.240 nan 0.000 0.491 41 K N 2.819 123.225 120.400 0.010 0.000 2.513 41 K HA -0.116 4.204 4.320 -0.000 0.000 0.275 41 K C 0.551 177.168 176.600 0.029 0.000 1.025 41 K CA 1.120 57.419 56.287 0.019 0.000 1.125 41 K CB -0.010 32.497 32.500 0.011 0.000 0.843 41 K HN 0.690 nan 8.250 nan 0.000 0.486 42 N N 0.679 119.408 118.700 0.048 0.000 2.951 42 N HA -0.242 4.498 4.740 -0.000 0.000 0.213 42 N C -0.218 175.336 175.510 0.074 0.000 0.877 42 N CA 1.352 54.439 53.050 0.061 0.000 1.042 42 N CB -0.884 37.619 38.487 0.027 0.000 1.005 42 N HN 0.744 nan 8.380 nan 0.000 0.604 43 R N 1.742 122.284 120.500 0.070 0.000 2.347 43 R HA 0.127 4.467 4.340 -0.000 0.000 0.304 43 R C -0.392 176.032 176.300 0.206 0.000 1.072 43 R CA -0.071 56.073 56.100 0.073 0.000 0.980 43 R CB 0.218 30.570 30.300 0.086 0.000 0.986 43 R HN 0.264 nan 8.270 nan 0.000 0.448 44 H N 5.662 124.768 119.070 0.060 0.000 2.899 44 H HA 0.100 4.656 4.556 -0.000 0.000 0.303 44 H C -1.716 173.651 175.328 0.065 0.000 1.042 44 H CA -1.958 54.121 56.048 0.051 0.000 1.479 44 H CB 0.561 30.336 29.762 0.022 0.000 1.493 44 H HN 0.490 nan 8.280 nan 0.000 0.534 45 P HA -0.096 nan 4.420 nan 0.000 0.258 45 P C -0.684 176.534 177.300 -0.136 0.000 1.172 45 P CA 0.422 63.604 63.100 0.137 0.000 0.762 45 P CB 0.489 32.297 31.700 0.180 0.000 0.764 46 K N 2.406 122.551 120.400 -0.424 0.000 2.138 46 K HA 0.815 5.135 4.320 -0.000 0.000 0.263 46 K C -0.790 175.577 176.600 -0.389 0.000 0.965 46 K CA -1.110 54.988 56.287 -0.315 0.000 0.868 46 K CB 1.871 34.257 32.500 -0.190 0.000 1.083 46 K HN 0.365 nan 8.250 nan 0.000 0.443 47 A N 1.645 124.348 122.820 -0.196 0.000 2.435 47 A HA 0.849 5.169 4.320 -0.000 0.000 0.304 47 A C -0.629 176.908 177.584 -0.077 0.000 1.064 47 A CA -0.373 51.581 52.037 -0.140 0.000 0.727 47 A CB 1.971 20.910 19.000 -0.102 0.000 1.284 47 A HN 0.924 nan 8.150 nan 0.000 0.415 48 G N -0.471 108.299 108.800 -0.050 0.000 2.870 48 G HA2 0.529 4.489 3.960 -0.000 0.000 0.299 48 G HA3 0.529 4.489 3.960 -0.000 0.000 0.299 48 G C -0.954 173.937 174.900 -0.014 0.000 1.324 48 G CA -0.883 44.201 45.100 -0.027 0.000 0.808 48 G HN 0.814 nan 8.290 nan 0.000 0.535 49 L N 0.995 122.212 121.223 -0.011 0.000 2.578 49 L HA 0.286 4.626 4.340 -0.000 0.000 0.279 49 L C 1.656 178.546 176.870 0.033 0.000 1.227 49 L CA 1.924 56.757 54.840 -0.011 0.000 0.900 49 L CB 0.492 42.547 42.059 -0.006 0.000 1.144 49 L HN 1.474 nan 8.230 nan 0.000 0.496 50 G N 2.367 111.211 108.800 0.073 0.000 2.176 50 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 50 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 50 G C 0.081 175.119 174.900 0.229 0.000 0.979 50 G CA -0.032 45.167 45.100 0.165 0.000 0.641 50 G HN 0.633 nan 8.290 nan 0.000 0.530 51 D N 0.343 120.823 120.400 0.133 0.000 2.264 51 D HA 0.434 5.074 4.640 -0.000 0.000 0.249 51 D C 0.320 176.676 176.300 0.092 0.000 1.070 51 D CA -0.072 54.004 54.000 0.126 0.000 0.912 51 D CB 1.382 42.215 40.800 0.055 0.000 1.193 51 D HN 0.298 nan 8.370 nan 0.000 0.427 52 K N 2.517 122.976 120.400 0.099 0.000 2.253 52 K HA 0.379 4.699 4.320 -0.000 0.000 0.277 52 K C -0.259 176.358 176.600 0.028 0.000 1.053 52 K CA -0.494 55.773 56.287 -0.034 0.000 0.892 52 K CB 0.340 32.774 32.500 -0.110 0.000 1.102 52 K HN 0.466 nan 8.250 nan 0.000 0.469 53 I N 0.132 120.691 120.570 -0.019 0.000 2.648 53 I HA 0.464 4.634 4.170 -0.000 0.000 0.304 53 I C -0.417 175.698 176.117 -0.004 0.000 1.009 53 I CA -0.764 60.539 61.300 0.006 0.000 1.114 53 I CB 2.202 40.190 38.000 -0.020 0.000 1.293 53 I HN 0.287 nan 8.210 nan 0.000 0.449 54 T N 3.914 118.477 114.554 0.015 0.000 2.882 54 T HA 0.630 4.980 4.350 -0.000 0.000 0.287 54 T C -0.124 174.570 174.700 -0.009 0.000 0.992 54 T CA -0.278 61.826 62.100 0.007 0.000 1.076 54 T CB 1.618 70.500 68.868 0.023 0.000 0.961 54 T HN 0.467 nan 8.240 nan 0.000 0.490 55 V N 1.632 121.536 119.914 -0.017 0.000 3.181 55 V HA 0.798 4.918 4.120 -0.000 0.000 0.308 55 V C -0.499 175.584 176.094 -0.019 0.000 1.214 55 V CA -1.098 61.189 62.300 -0.022 0.000 1.053 55 V CB 2.452 34.256 31.823 -0.032 0.000 1.069 55 V HN 0.980 nan 8.190 nan 0.000 0.441 56 S N 0.066 115.754 115.700 -0.019 0.000 2.542 56 S HA 0.746 5.216 4.470 -0.000 0.000 0.293 56 S C -1.034 173.555 174.600 -0.019 0.000 1.089 56 S CA -0.683 57.506 58.200 -0.017 0.000 0.961 56 S CB 1.808 64.999 63.200 -0.014 0.000 1.062 56 S HN 0.582 nan 8.310 nan 0.000 0.483 57 V N 4.065 123.969 119.914 -0.017 0.000 2.372 57 V HA 0.208 4.328 4.120 -0.000 0.000 0.261 57 V C 1.224 177.309 176.094 -0.015 0.000 1.055 57 V CA -0.059 62.230 62.300 -0.018 0.000 0.930 57 V CB 0.062 31.875 31.823 -0.017 0.000 1.031 57 V HN 1.135 nan 8.190 nan 0.000 0.479 58 T N 4.075 118.620 114.554 -0.015 0.000 2.770 58 T HA 0.036 4.386 4.350 -0.000 0.000 0.258 58 T C 0.710 175.403 174.700 -0.012 0.000 1.039 58 T CA 1.114 63.206 62.100 -0.013 0.000 1.143 58 T CB 0.084 68.944 68.868 -0.013 0.000 0.866 58 T HN 0.534 nan 8.240 nan 0.000 0.428 59 K N -0.101 120.292 120.400 -0.012 0.000 2.385 59 K HA 0.621 4.941 4.320 -0.000 0.000 0.248 59 K C -0.150 176.443 176.600 -0.011 0.000 0.955 59 K CA -0.652 55.628 56.287 -0.010 0.000 0.816 59 K CB 2.479 34.974 32.500 -0.009 0.000 1.250 59 K HN 0.360 nan 8.250 nan 0.000 0.434 60 G N -0.001 108.793 108.800 -0.010 0.000 2.340 60 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.282 60 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.282 60 G C -0.866 174.028 174.900 -0.009 0.000 1.312 60 G CA -0.675 44.419 45.100 -0.010 0.000 0.942 60 G HN 0.640 nan 8.290 nan 0.000 0.495 61 T N -0.203 114.345 114.554 -0.009 0.000 2.940 61 T HA 0.426 4.776 4.350 -0.000 0.000 0.309 61 T C -0.977 173.718 174.700 -0.008 0.000 1.056 61 T CA 0.110 62.205 62.100 -0.008 0.000 1.137 61 T CB 1.349 70.213 68.868 -0.008 0.000 0.976 61 T HN 0.260 nan 8.240 nan 0.000 0.547 62 P HA -0.174 nan 4.420 nan 0.000 0.218 62 P C 1.591 178.887 177.300 -0.007 0.000 1.154 62 P CA 1.202 64.298 63.100 -0.007 0.000 0.872 62 P CB 0.086 31.782 31.700 -0.006 0.000 0.790 63 E N -1.680 118.515 120.200 -0.007 0.000 2.204 63 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 63 E C 1.768 178.363 176.600 -0.009 0.000 0.989 63 E CA 0.982 57.377 56.400 -0.007 0.000 0.824 63 E CB -0.357 29.339 29.700 -0.007 0.000 0.756 63 E HN 0.303 nan 8.360 nan 0.000 0.477 64 M N -0.027 119.567 119.600 -0.010 0.000 2.486 64 M HA 0.055 4.535 4.480 -0.000 0.000 0.264 64 M C 1.024 177.317 176.300 -0.012 0.000 1.125 64 M CA 0.286 55.579 55.300 -0.012 0.000 1.144 64 M CB -0.251 32.341 32.600 -0.013 0.000 1.353 64 M HN -0.128 nan 8.290 nan 0.000 0.466 65 R N 0.912 121.405 120.500 -0.011 0.000 2.698 65 R HA -0.001 4.339 4.340 -0.000 0.000 0.266 65 R C 0.522 176.816 176.300 -0.010 0.000 1.026 65 R CA 0.439 56.532 56.100 -0.010 0.000 1.102 65 R CB 0.370 30.664 30.300 -0.009 0.000 0.978 65 R HN 0.274 nan 8.270 nan 0.000 0.436 66 R N -0.048 120.446 120.500 -0.010 0.000 3.977 66 R HA -0.241 4.099 4.340 -0.000 0.000 0.428 66 R C -0.465 175.829 176.300 -0.010 0.000 1.079 66 R CA 1.182 57.276 56.100 -0.010 0.000 1.269 66 R CB -1.034 29.261 30.300 -0.008 0.000 1.856 66 R HN 0.693 nan 8.270 nan 0.000 0.551 67 Q N 0.875 120.668 119.800 -0.011 0.000 2.288 67 Q HA 0.324 4.664 4.340 -0.000 0.000 0.254 67 Q C -0.255 175.738 176.000 -0.013 0.000 0.932 67 Q CA -0.131 55.665 55.803 -0.011 0.000 0.902 67 Q CB 1.805 30.535 28.738 -0.013 0.000 1.203 67 Q HN -0.069 nan 8.270 nan 0.000 0.415 68 V N 5.664 125.572 119.914 -0.011 0.000 2.320 68 V HA 0.275 4.395 4.120 -0.000 0.000 0.265 68 V C 0.019 176.106 176.094 -0.012 0.000 1.048 68 V CA -0.048 62.245 62.300 -0.011 0.000 0.865 68 V CB -0.018 31.801 31.823 -0.007 0.000 1.043 68 V HN 0.573 nan 8.190 nan 0.000 0.474 69 L N 3.114 124.326 121.223 -0.018 0.000 2.260 69 L HA 0.703 5.043 4.340 -0.000 0.000 0.265 69 L C 0.022 176.875 176.870 -0.028 0.000 1.015 69 L CA -0.886 53.940 54.840 -0.024 0.000 0.826 69 L CB 1.663 43.704 42.059 -0.030 0.000 1.373 69 L HN 0.403 nan 8.230 nan 0.000 0.450 70 E N -0.449 119.727 120.200 -0.040 0.000 2.212 70 E HA 0.780 5.130 4.350 -0.000 0.000 0.270 70 E C -1.266 175.281 176.600 -0.089 0.000 0.956 70 E CA -0.491 55.876 56.400 -0.055 0.000 0.825 70 E CB 2.122 31.788 29.700 -0.056 0.000 1.167 70 E HN 0.640 nan 8.360 nan 0.000 0.400 71 A N 1.599 124.350 122.820 -0.116 0.000 2.581 71 A HA 0.620 4.940 4.320 -0.000 0.000 0.290 71 A C -1.705 175.748 177.584 -0.218 0.000 1.119 71 A CA -0.605 51.340 52.037 -0.154 0.000 0.670 71 A CB 1.457 20.392 19.000 -0.108 0.000 1.280 71 A HN 0.340 nan 8.150 nan 0.000 0.425 72 V N 0.624 120.386 119.914 -0.253 0.000 2.588 72 V HA 0.424 4.544 4.120 -0.000 0.000 0.304 72 V C -0.341 175.661 176.094 -0.153 0.000 1.042 72 V CA -0.648 61.475 62.300 -0.295 0.000 0.877 72 V CB 1.715 33.209 31.823 -0.549 0.000 0.996 72 V HN 0.724 nan 8.190 nan 0.000 0.425 73 V N 5.938 125.799 119.914 -0.089 0.000 2.415 73 V HA 0.084 4.204 4.120 -0.000 0.000 0.267 73 V C 0.949 176.995 176.094 -0.079 0.000 1.042 73 V CA 0.367 62.621 62.300 -0.076 0.000 1.000 73 V CB 1.119 32.911 31.823 -0.052 0.000 1.015 73 V HN 0.751 nan 8.190 nan 0.000 0.478 74 V N 5.492 125.330 119.914 -0.126 0.000 3.125 74 V HA 0.242 4.362 4.120 -0.000 0.000 0.249 74 V C 0.893 176.769 176.094 -0.363 0.000 1.113 74 V CA 0.927 63.127 62.300 -0.167 0.000 1.106 74 V CB -0.081 31.663 31.823 -0.131 0.000 0.768 74 V HN 0.823 nan 8.190 nan 0.000 0.468 75 R N 0.041 120.302 120.500 -0.398 0.000 2.680 75 R HA 0.615 4.955 4.340 -0.000 0.000 0.269 75 R C -1.407 174.694 176.300 -0.330 0.000 1.026 75 R CA -0.536 55.147 56.100 -0.695 0.000 0.889 75 R CB 2.240 32.135 30.300 -0.674 0.000 1.241 75 R HN 0.394 nan 8.270 nan 0.000 0.463 76 Q N 0.898 120.564 119.800 -0.224 0.000 2.435 76 Q HA 0.439 4.779 4.340 -0.000 0.000 0.282 76 Q C -0.364 175.711 176.000 0.124 0.000 1.020 76 Q CA -1.079 54.712 55.803 -0.020 0.000 0.820 76 Q CB 2.231 30.962 28.738 -0.011 0.000 1.436 76 Q HN 0.438 nan 8.270 nan 0.000 0.395 77 R N 0.324 120.881 120.500 0.095 0.000 2.090 77 R HA 0.026 4.366 4.340 -0.000 0.000 0.228 77 R C 0.255 176.614 176.300 0.098 0.000 1.110 77 R CA 0.660 56.827 56.100 0.111 0.000 0.973 77 R CB -0.032 30.308 30.300 0.066 0.000 0.869 77 R HN 0.444 nan 8.270 nan 0.000 0.440 78 K N 2.080 122.524 120.400 0.073 0.000 2.448 78 K HA 0.060 4.380 4.320 -0.000 0.000 0.278 78 K C -2.426 174.222 176.600 0.080 0.000 1.009 78 K CA -1.632 54.690 56.287 0.058 0.000 0.995 78 K CB 0.497 33.021 32.500 0.039 0.000 0.917 78 K HN -0.211 nan 8.250 nan 0.000 0.481 79 P HA 0.134 nan 4.420 nan 0.000 0.271 79 P C -0.849 176.489 177.300 0.063 0.000 1.233 79 P CA -0.101 63.034 63.100 0.058 0.000 0.789 79 P CB 0.374 32.092 31.700 0.029 0.000 0.951 80 I N -2.536 118.074 120.570 0.066 0.000 2.686 80 I HA 0.614 4.784 4.170 -0.000 0.000 0.295 80 I C -0.718 175.424 176.117 0.042 0.000 1.114 80 I CA -1.420 59.917 61.300 0.062 0.000 1.038 80 I CB 2.791 40.846 38.000 0.092 0.000 1.238 80 I HN 0.105 nan 8.210 nan 0.000 0.420 81 R N 4.947 125.467 120.500 0.032 0.000 2.297 81 R HA 0.537 4.877 4.340 -0.000 0.000 0.308 81 R C -0.722 175.591 176.300 0.021 0.000 1.029 81 R CA -0.546 55.567 56.100 0.022 0.000 0.929 81 R CB 1.105 31.415 30.300 0.017 0.000 1.046 81 R HN 0.762 nan 8.270 nan 0.000 0.461 82 R N 4.210 124.719 120.500 0.016 0.000 2.598 82 R HA 0.234 4.574 4.340 -0.000 0.000 0.279 82 R C -1.748 174.557 176.300 0.009 0.000 0.984 82 R CA -2.065 54.044 56.100 0.014 0.000 0.999 82 R CB 1.172 31.480 30.300 0.012 0.000 1.114 82 R HN 0.508 nan 8.270 nan 0.000 0.493 83 P HA -0.270 nan 4.420 nan 0.000 0.219 83 P C 0.455 177.757 177.300 0.004 0.000 1.153 83 P CA 1.587 64.690 63.100 0.005 0.000 0.865 83 P CB 0.083 31.786 31.700 0.004 0.000 0.788 84 D N -2.181 118.220 120.400 0.002 0.000 2.324 84 D HA 0.030 4.670 4.640 -0.000 0.000 0.235 84 D C 1.421 177.721 176.300 -0.000 0.000 1.095 84 D CA 0.733 54.733 54.000 0.000 0.000 0.871 84 D CB -0.716 40.084 40.800 -0.001 0.000 0.906 84 D HN 0.287 nan 8.370 nan 0.000 0.522 85 G N 0.182 108.983 108.800 0.002 0.000 2.284 85 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.247 85 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.247 85 G C 0.595 175.495 174.900 -0.000 0.000 1.012 85 G CA 0.479 45.580 45.100 0.001 0.000 0.618 85 G HN 0.495 nan 8.290 nan 0.000 0.521 86 T N 3.124 117.677 114.554 -0.003 0.000 2.932 86 T HA 0.507 4.857 4.350 -0.000 0.000 0.312 86 T C 0.644 175.340 174.700 -0.006 0.000 1.071 86 T CA 0.029 62.124 62.100 -0.008 0.000 1.128 86 T CB 1.054 69.914 68.868 -0.013 0.000 0.984 86 T HN 0.365 nan 8.240 nan 0.000 0.549 87 R N 1.058 121.552 120.500 -0.011 0.000 2.598 87 R HA 0.718 5.058 4.340 -0.000 0.000 0.279 87 R C -0.943 175.342 176.300 -0.026 0.000 0.984 87 R CA -0.735 55.360 56.100 -0.007 0.000 0.999 87 R CB 1.436 31.733 30.300 -0.004 0.000 1.114 87 R HN 0.405 nan 8.270 nan 0.000 0.493 88 V N 2.386 122.288 119.914 -0.020 0.000 2.686 88 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 88 V C -0.457 175.605 176.094 -0.053 0.000 1.065 88 V CA -0.863 61.391 62.300 -0.077 0.000 0.894 88 V CB 2.252 34.032 31.823 -0.072 0.000 1.004 88 V HN 0.773 nan 8.190 nan 0.000 0.424 89 K N 2.964 123.268 120.400 -0.160 0.000 2.512 89 K HA 0.803 5.123 4.320 -0.000 0.000 0.263 89 K C -1.736 174.732 176.600 -0.219 0.000 0.966 89 K CA -0.742 55.527 56.287 -0.030 0.000 0.851 89 K CB 2.423 34.933 32.500 0.015 0.000 1.395 89 K HN 0.275 nan 8.250 nan 0.000 0.440 90 F N 0.311 120.263 119.950 0.004 0.000 2.585 90 F HA 0.299 4.826 4.527 -0.000 0.000 0.350 90 F C 1.727 177.528 175.800 0.002 0.000 1.074 90 F CA -0.968 57.034 58.000 0.003 0.000 1.032 90 F CB 1.030 40.032 39.000 0.004 0.000 1.330 90 F HN 0.759 nan 8.300 nan 0.000 0.495 91 E N 0.375 120.701 120.200 0.209 0.000 2.285 91 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 91 E C -0.556 176.102 176.600 0.096 0.000 0.997 91 E CA 0.876 57.342 56.400 0.110 0.000 0.845 91 E CB -0.117 29.631 29.700 0.080 0.000 0.782 91 E HN 0.770 nan 8.360 nan 0.000 0.491 92 D N -1.205 119.264 120.400 0.116 0.000 2.759 92 D HA 0.151 4.791 4.640 -0.000 0.000 0.321 92 D C -0.755 175.565 176.300 0.033 0.000 1.267 92 D CA -0.726 53.309 54.000 0.060 0.000 0.933 92 D CB -0.075 40.747 40.800 0.036 0.000 1.431 92 D HN -0.200 nan 8.370 nan 0.000 0.504 93 N N -0.606 118.093 118.700 -0.001 0.000 2.408 93 N HA 0.673 5.413 4.740 -0.000 0.000 0.280 93 N C -0.973 174.505 175.510 -0.053 0.000 1.002 93 N CA -0.379 52.650 53.050 -0.035 0.000 0.907 93 N CB 1.823 40.296 38.487 -0.023 0.000 1.161 93 N HN 0.650 nan 8.380 nan 0.000 0.488 94 A N 0.745 123.510 122.820 -0.090 0.000 2.572 94 A HA 0.892 5.212 4.320 -0.000 0.000 0.295 94 A C -1.416 176.109 177.584 -0.098 0.000 1.072 94 A CA -0.646 51.341 52.037 -0.083 0.000 0.691 94 A CB 1.674 20.627 19.000 -0.079 0.000 1.291 94 A HN 0.668 nan 8.150 nan 0.000 0.404 95 A N 0.277 123.049 122.820 -0.080 0.000 2.498 95 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 95 A C -1.373 176.162 177.584 -0.082 0.000 1.075 95 A CA -0.512 51.472 52.037 -0.088 0.000 0.714 95 A CB 1.573 20.523 19.000 -0.082 0.000 1.299 95 A HN 1.487 nan 8.150 nan 0.000 0.407 96 V N 2.695 122.550 119.914 -0.098 0.000 2.409 96 V HA 0.308 4.428 4.120 -0.000 0.000 0.291 96 V C 0.052 176.081 176.094 -0.108 0.000 1.020 96 V CA -0.318 61.928 62.300 -0.090 0.000 0.848 96 V CB 1.247 33.019 31.823 -0.085 0.000 0.990 96 V HN 0.754 nan 8.190 nan 0.000 0.430 97 I N 4.813 125.332 120.570 -0.084 0.000 2.775 97 I HA 0.122 4.292 4.170 -0.000 0.000 0.290 97 I C 0.119 176.178 176.117 -0.097 0.000 1.203 97 I CA 0.744 61.993 61.300 -0.085 0.000 1.433 97 I CB 0.670 38.634 38.000 -0.060 0.000 1.354 97 I HN 0.321 nan 8.210 nan 0.000 0.579 98 V N 5.195 125.041 119.914 -0.113 0.000 3.141 98 V HA 0.360 4.480 4.120 -0.000 0.000 0.312 98 V C -0.662 175.380 176.094 -0.087 0.000 1.157 98 V CA -0.495 61.733 62.300 -0.119 0.000 1.041 98 V CB 2.499 34.201 31.823 -0.201 0.000 1.071 98 V HN 0.965 nan 8.190 nan 0.000 0.441 99 D N 0.110 120.468 120.400 -0.070 0.000 2.595 99 D HA 0.289 4.929 4.640 -0.000 0.000 0.268 99 D C 0.820 177.094 176.300 -0.043 0.000 1.181 99 D CA -0.251 53.721 54.000 -0.047 0.000 1.085 99 D CB 0.467 41.249 40.800 -0.031 0.000 1.186 99 D HN 0.477 nan 8.370 nan 0.000 0.621 100 E N -0.800 119.385 120.200 -0.024 0.000 2.130 100 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 100 E C 0.995 177.587 176.600 -0.012 0.000 0.998 100 E CA 1.079 57.470 56.400 -0.015 0.000 0.806 100 E CB -0.226 29.472 29.700 -0.004 0.000 0.738 100 E HN 0.387 nan 8.360 nan 0.000 0.459 101 N N 0.691 119.384 118.700 -0.010 0.000 2.398 101 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 101 N C -0.489 175.023 175.510 0.003 0.000 1.122 101 N CA 0.336 53.386 53.050 0.001 0.000 0.866 101 N CB 0.465 38.954 38.487 0.004 0.000 0.970 101 N HN 0.216 nan 8.380 nan 0.000 0.462 102 E N 0.224 120.409 120.200 -0.025 0.000 2.759 102 E HA -0.127 4.223 4.350 -0.000 0.000 0.280 102 E C -1.243 175.337 176.600 -0.034 0.000 1.009 102 E CA 0.436 56.806 56.400 -0.050 0.000 0.849 102 E CB -1.336 28.382 29.700 0.030 0.000 1.415 102 E HN 0.357 nan 8.360 nan 0.000 0.412 103 D N 1.599 121.981 120.400 -0.031 0.000 2.233 103 D HA 0.200 4.840 4.640 -0.000 0.000 0.240 103 D C -2.116 174.160 176.300 -0.039 0.000 1.074 103 D CA -1.676 52.312 54.000 -0.020 0.000 0.838 103 D CB 1.081 41.875 40.800 -0.009 0.000 1.124 103 D HN -0.086 nan 8.370 nan 0.000 0.475 104 P HA -0.074 nan 4.420 nan 0.000 0.261 104 P C 0.718 177.996 177.300 -0.037 0.000 1.173 104 P CA 0.023 63.095 63.100 -0.047 0.000 0.760 104 P CB 1.205 32.885 31.700 -0.035 0.000 0.783 105 R N 2.842 123.317 120.500 -0.042 0.000 2.115 105 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 105 R C 1.252 177.537 176.300 -0.025 0.000 1.111 105 R CA 1.288 57.368 56.100 -0.033 0.000 0.976 105 R CB -0.363 29.916 30.300 -0.036 0.000 0.870 105 R HN 0.636 nan 8.270 nan 0.000 0.445 106 G N -1.443 107.341 108.800 -0.027 0.000 2.525 106 G HA2 0.165 4.125 3.960 -0.000 0.000 0.287 106 G HA3 0.165 4.125 3.960 -0.000 0.000 0.287 106 G C 0.139 175.029 174.900 -0.016 0.000 1.350 106 G CA -0.168 44.920 45.100 -0.020 0.000 1.039 106 G HN 0.161 nan 8.290 nan 0.000 0.513 107 T N -0.386 114.161 114.554 -0.012 0.000 2.978 107 T HA 0.248 4.598 4.350 -0.000 0.000 0.248 107 T C 0.334 175.030 174.700 -0.007 0.000 1.018 107 T CA 0.466 62.562 62.100 -0.008 0.000 1.026 107 T CB 0.212 69.076 68.868 -0.006 0.000 1.032 107 T HN 0.519 nan 8.240 nan 0.000 0.485 108 E N 0.940 121.135 120.200 -0.008 0.000 2.293 108 E HA 0.520 4.870 4.350 -0.000 0.000 0.270 108 E C -1.376 175.219 176.600 -0.008 0.000 0.879 108 E CA -0.568 55.829 56.400 -0.005 0.000 0.756 108 E CB 2.394 32.092 29.700 -0.003 0.000 1.208 108 E HN 0.124 nan 8.360 nan 0.000 0.428 109 L N 2.739 123.959 121.223 -0.005 0.000 2.275 109 L HA 0.418 4.758 4.340 -0.000 0.000 0.288 109 L C -0.110 176.759 176.870 -0.002 0.000 1.046 109 L CA -0.704 54.132 54.840 -0.007 0.000 0.805 109 L CB 0.783 42.839 42.059 -0.005 0.000 1.193 109 L HN 0.334 nan 8.230 nan 0.000 0.426 110 K N 2.649 123.046 120.400 -0.005 0.000 2.227 110 K HA 0.628 4.948 4.320 -0.000 0.000 0.280 110 K C 0.360 176.964 176.600 0.006 0.000 1.041 110 K CA -0.276 56.012 56.287 0.001 0.000 0.905 110 K CB 1.622 34.121 32.500 -0.002 0.000 1.068 110 K HN 0.820 nan 8.250 nan 0.000 0.470 111 G N 3.500 112.310 108.800 0.017 0.000 2.795 111 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.664 111 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.664 111 G C -2.671 172.255 174.900 0.043 0.000 1.381 111 G CA -1.105 44.014 45.100 0.033 0.000 0.853 111 G HN 0.461 nan 8.290 nan 0.000 0.545 112 P HA 0.630 nan 4.420 nan 0.000 0.274 112 P C -0.019 177.340 177.300 0.098 0.000 1.260 112 P CA -0.156 63.010 63.100 0.110 0.000 0.793 112 P CB 0.839 32.642 31.700 0.173 0.000 1.048 113 I N -1.138 119.505 120.570 0.121 0.000 2.827 113 I HA 0.388 4.558 4.170 -0.000 0.000 0.298 113 I C -0.140 176.065 176.117 0.146 0.000 1.235 113 I CA -1.387 59.947 61.300 0.057 0.000 1.021 113 I CB 2.216 40.233 38.000 0.027 0.000 1.259 113 I HN 0.318 nan 8.210 nan 0.000 0.427 114 A N 4.020 126.900 122.820 0.102 0.000 2.388 114 A HA 0.320 4.640 4.320 -0.000 0.000 0.257 114 A C 1.291 178.947 177.584 0.120 0.000 1.095 114 A CA -0.288 51.884 52.037 0.225 0.000 0.791 114 A CB 0.321 19.447 19.000 0.209 0.000 1.029 114 A HN 0.968 nan 8.150 nan 0.000 0.489 115 R N 1.246 121.814 120.500 0.113 0.000 2.105 115 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 115 R C 0.850 177.177 176.300 0.045 0.000 1.135 115 R CA 1.966 58.105 56.100 0.065 0.000 0.967 115 R CB -0.393 29.939 30.300 0.052 0.000 0.861 115 R HN 0.677 nan 8.270 nan 0.000 0.442 116 E N 0.988 121.218 120.200 0.051 0.000 2.209 116 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 116 E C 1.931 178.533 176.600 0.004 0.000 0.993 116 E CA 1.440 57.854 56.400 0.024 0.000 0.819 116 E CB -0.062 29.659 29.700 0.035 0.000 0.745 116 E HN 0.213 nan 8.360 nan 0.000 0.477 117 V N 0.546 120.479 119.914 0.033 0.000 2.626 117 V HA -0.242 3.878 4.120 -0.000 0.000 0.252 117 V C 2.134 178.244 176.094 0.026 0.000 1.067 117 V CA 1.472 63.806 62.300 0.057 0.000 1.081 117 V CB -0.846 31.042 31.823 0.108 0.000 0.686 117 V HN 0.338 nan 8.190 nan 0.000 0.468 118 A N -0.390 122.439 122.820 0.016 0.000 1.845 118 A HA -0.294 4.026 4.320 -0.000 0.000 0.215 118 A C 2.119 179.670 177.584 -0.054 0.000 1.195 118 A CA 1.766 53.805 52.037 0.004 0.000 0.616 118 A CB -0.631 18.375 19.000 0.011 0.000 0.832 118 A HN 0.545 nan 8.150 nan 0.000 0.443 119 Q N -1.225 118.535 119.800 -0.067 0.000 2.585 119 Q HA -0.152 4.188 4.340 -0.000 0.000 0.219 119 Q C 1.873 177.760 176.000 -0.187 0.000 0.984 119 Q CA 0.992 56.737 55.803 -0.096 0.000 0.915 119 Q CB -0.072 28.622 28.738 -0.073 0.000 0.967 119 Q HN 0.597 nan 8.270 nan 0.000 0.530 120 R N -1.662 118.652 120.500 -0.311 0.000 2.306 120 R HA 0.156 4.496 4.340 -0.000 0.000 0.183 120 R C -0.280 175.561 176.300 -0.765 0.000 0.937 120 R CA 0.137 55.840 56.100 -0.662 0.000 1.118 120 R CB 0.833 30.486 30.300 -1.078 0.000 1.224 120 R HN 0.011 nan 8.270 nan 0.000 0.597 121 F N 0.325 120.263 119.950 -0.020 0.000 2.451 121 F HA 0.342 4.869 4.527 -0.000 0.000 0.367 121 F C 1.225 177.014 175.800 -0.018 0.000 1.100 121 F CA -0.830 57.155 58.000 -0.024 0.000 1.171 121 F CB 1.519 40.500 39.000 -0.032 0.000 1.405 121 F HN 0.118 nan 8.300 nan 0.000 0.482 122 G N 1.135 109.990 108.800 0.091 0.000 2.480 122 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.216 122 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.216 122 G C 1.823 176.761 174.900 0.063 0.000 1.200 122 G CA 1.263 46.397 45.100 0.055 0.000 0.782 122 G HN 0.576 nan 8.290 nan 0.000 0.554 123 S N 0.142 115.882 115.700 0.066 0.000 2.419 123 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 123 S C 2.229 176.855 174.600 0.043 0.000 1.019 123 S CA 1.512 59.739 58.200 0.045 0.000 0.982 123 S CB -0.372 62.850 63.200 0.036 0.000 0.789 123 S HN 0.131 nan 8.310 nan 0.000 0.490 124 V N 2.104 122.061 119.914 0.071 0.000 2.379 124 V HA -0.002 4.118 4.120 -0.000 0.000 0.245 124 V C 3.115 179.239 176.094 0.051 0.000 1.044 124 V CA 1.436 63.766 62.300 0.051 0.000 1.036 124 V CB -1.422 30.444 31.823 0.072 0.000 0.664 124 V HN 0.658 nan 8.190 nan 0.000 0.453 125 A N 0.963 123.824 122.820 0.069 0.000 1.873 125 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 125 A C 2.286 179.890 177.584 0.034 0.000 1.186 125 A CA 1.922 53.989 52.037 0.051 0.000 0.616 125 A CB -0.823 18.206 19.000 0.048 0.000 0.823 125 A HN 0.673 nan 8.150 nan 0.000 0.442 126 S N -0.849 114.869 115.700 0.031 0.000 2.805 126 S HA 0.412 4.882 4.470 -0.000 0.000 0.230 126 S C 0.901 175.512 174.600 0.018 0.000 0.968 126 S CA 0.669 58.882 58.200 0.022 0.000 0.976 126 S CB -0.153 63.059 63.200 0.019 0.000 0.787 126 S HN 0.988 nan 8.310 nan 0.000 0.533 127 A N -0.247 122.584 122.820 0.018 0.000 2.600 127 A HA 0.783 5.103 4.320 -0.000 0.000 0.252 127 A C 0.847 178.438 177.584 0.012 0.000 1.200 127 A CA 0.155 52.199 52.037 0.012 0.000 0.981 127 A CB -0.007 18.998 19.000 0.007 0.000 1.207 127 A HN 0.714 nan 8.150 nan 0.000 0.577 128 A N -0.046 122.784 122.820 0.018 0.000 2.371 128 A HA 0.518 4.838 4.320 -0.000 0.000 0.257 128 A C 1.189 178.785 177.584 0.019 0.000 1.089 128 A CA 0.661 52.710 52.037 0.020 0.000 0.794 128 A CB 0.159 19.176 19.000 0.028 0.000 1.029 128 A HN 0.232 nan 8.150 nan 0.000 0.488 129 T N 1.747 116.313 114.554 0.020 0.000 2.866 129 T HA 0.149 4.499 4.350 -0.000 0.000 0.250 129 T C 0.619 175.334 174.700 0.025 0.000 1.033 129 T CA 1.110 63.222 62.100 0.019 0.000 1.145 129 T CB -0.160 68.719 68.868 0.018 0.000 0.866 129 T HN 0.638 nan 8.240 nan 0.000 0.434 130 M N 0.976 120.596 119.600 0.033 0.000 2.393 130 M HA 0.524 5.004 4.480 -0.000 0.000 0.316 130 M C -1.349 174.984 176.300 0.055 0.000 1.087 130 M CA -0.390 54.935 55.300 0.041 0.000 0.937 130 M CB 2.822 35.449 32.600 0.046 0.000 1.668 130 M HN 0.001 nan 8.290 nan 0.000 0.438 131 I N 3.282 123.884 120.570 0.054 0.000 2.493 131 I HA 0.364 4.534 4.170 -0.000 0.000 0.279 131 I C -0.386 175.772 176.117 0.068 0.000 1.045 131 I CA -0.733 60.606 61.300 0.066 0.000 1.106 131 I CB 1.411 39.441 38.000 0.050 0.000 1.216 131 I HN 0.429 nan 8.210 nan 0.000 0.459 132 V N 0.000 119.974 119.914 0.101 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.343 62.300 0.072 0.000 1.235 132 V CB 0.000 31.858 31.823 0.058 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556