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 3gfq_1_D DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGLGGI NALNNMRTVM RGVYANVIPK QLVLDPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAKA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.292 176.300 -0.013 0.000 1.140 3 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 3 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 4 L N 5.106 126.313 121.223 -0.026 0.000 2.329 4 L HA 0.886 5.227 4.340 0.001 0.000 0.279 4 L C -1.713 175.138 176.870 -0.031 0.000 1.014 4 L CA -0.392 54.429 54.840 -0.032 0.000 0.814 4 L CB 2.113 44.141 42.059 -0.051 0.000 1.257 4 L HN 0.562 nan 8.230 nan 0.000 0.424 5 V N 6.075 125.973 119.914 -0.027 0.000 2.555 5 V HA 0.528 4.649 4.120 0.001 0.000 0.302 5 V C -0.148 175.929 176.094 -0.030 0.000 1.038 5 V CA -0.451 61.835 62.300 -0.023 0.000 0.887 5 V CB 1.755 33.572 31.823 -0.009 0.000 0.991 5 V HN 0.613 nan 8.190 nan 0.000 0.434 6 I N 3.743 124.296 120.570 -0.029 0.000 2.410 6 I HA 0.351 4.522 4.170 0.001 0.000 0.286 6 I C -0.351 175.747 176.117 -0.032 0.000 1.009 6 I CA -0.580 60.696 61.300 -0.040 0.000 1.111 6 I CB 1.838 39.817 38.000 -0.036 0.000 1.262 6 I HN 0.603 nan 8.210 nan 0.000 0.443 7 N N 4.431 123.114 118.700 -0.028 0.000 2.430 7 N HA 0.198 4.939 4.740 0.001 0.000 0.265 7 N C 0.937 176.422 175.510 -0.042 0.000 1.100 7 N CA 0.030 53.065 53.050 -0.026 0.000 0.961 7 N CB 1.730 40.212 38.487 -0.008 0.000 1.075 7 N HN 0.725 nan 8.380 nan 0.000 0.478 8 G N 1.838 110.597 108.800 -0.067 0.000 2.551 8 G HA2 -0.088 3.873 3.960 0.001 0.000 0.216 8 G HA3 -0.088 3.873 3.960 0.001 0.000 0.216 8 G C 0.536 175.356 174.900 -0.133 0.000 1.137 8 G CA 0.223 45.263 45.100 -0.100 0.000 0.798 8 G HN 0.585 nan 8.290 nan 0.000 0.536 9 T N 1.633 116.116 114.554 -0.118 0.000 2.814 9 T HA 0.381 4.731 4.350 0.001 0.000 0.297 9 T C -1.384 173.289 174.700 -0.046 0.000 0.956 9 T CA -1.350 60.681 62.100 -0.115 0.000 1.123 9 T CB 1.715 70.536 68.868 -0.079 0.000 0.902 9 T HN -0.065 nan 8.240 nan 0.000 0.528 10 P HA 0.087 nan 4.420 nan 0.000 0.231 10 P C -0.045 177.252 177.300 -0.005 0.000 1.168 10 P CA 0.389 63.504 63.100 0.026 0.000 0.779 10 P CB 0.203 31.946 31.700 0.072 0.000 0.844 11 R N 0.985 121.446 120.500 -0.065 0.000 2.296 11 R HA 0.157 4.498 4.340 0.001 0.000 0.323 11 R C 1.049 177.201 176.300 -0.246 0.000 1.067 11 R CA -0.014 55.925 56.100 -0.268 0.000 0.946 11 R CB 0.414 30.425 30.300 -0.481 0.000 0.991 11 R HN 0.179 nan 8.270 nan 0.000 0.448 12 K N 1.823 122.144 120.400 -0.131 0.000 2.147 12 K HA -0.131 4.189 4.320 0.001 0.000 0.205 12 K C 1.238 177.844 176.600 0.011 0.000 1.049 12 K CA 1.168 57.452 56.287 -0.005 0.000 0.936 12 K CB 0.019 32.570 32.500 0.085 0.000 0.722 12 K HN 0.694 nan 8.250 nan 0.000 0.446 13 H N -0.610 118.484 119.070 0.040 0.000 2.592 13 H HA 0.221 4.778 4.556 0.001 0.000 0.291 13 H C 0.379 175.731 175.328 0.040 0.000 1.052 13 H CA -0.152 55.917 56.048 0.035 0.000 1.175 13 H CB -0.545 29.235 29.762 0.029 0.000 1.378 13 H HN -0.018 nan 8.280 nan 0.000 0.576 14 G N 0.902 109.617 108.800 -0.141 0.000 2.420 14 G HA2 0.198 4.159 3.960 0.001 0.000 0.284 14 G HA3 0.198 4.159 3.960 0.001 0.000 0.284 14 G C 0.717 175.613 174.900 -0.006 0.000 1.177 14 G CA -0.773 44.274 45.100 -0.087 0.000 0.841 14 G HN 0.250 nan 8.290 nan 0.000 0.527 15 R N 0.382 120.891 120.500 0.015 0.000 2.066 15 R HA -0.074 4.266 4.340 0.001 0.000 0.232 15 R C 2.778 179.086 176.300 0.014 0.000 1.131 15 R CA 1.735 57.849 56.100 0.023 0.000 0.955 15 R CB -0.599 29.720 30.300 0.031 0.000 0.851 15 R HN 0.562 nan 8.270 nan 0.000 0.432 16 T N 0.949 115.504 114.554 0.003 0.000 2.760 16 T HA -0.226 4.125 4.350 0.001 0.000 0.269 16 T C 1.718 176.417 174.700 -0.000 0.000 1.047 16 T CA 1.588 63.682 62.100 -0.009 0.000 1.139 16 T CB -0.226 68.616 68.868 -0.043 0.000 0.855 16 T HN 0.306 nan 8.240 nan 0.000 0.471 17 R N 0.608 121.108 120.500 -0.000 0.000 2.073 17 R HA -0.023 4.317 4.340 0.001 0.000 0.234 17 R C 2.374 178.695 176.300 0.034 0.000 1.134 17 R CA 1.393 57.500 56.100 0.012 0.000 0.952 17 R CB -0.390 29.914 30.300 0.007 0.000 0.850 17 R HN 0.398 nan 8.270 nan 0.000 0.433 18 I N 0.732 121.324 120.570 0.037 0.000 2.163 18 I HA -0.261 3.910 4.170 0.001 0.000 0.243 18 I C 2.612 178.775 176.117 0.076 0.000 1.085 18 I CA 1.313 62.645 61.300 0.052 0.000 1.347 18 I CB -0.604 37.417 38.000 0.035 0.000 1.044 18 I HN 0.320 nan 8.210 nan 0.000 0.408 19 A N 1.012 123.866 122.820 0.056 0.000 1.917 19 A HA -0.226 4.095 4.320 0.001 0.000 0.219 19 A C 2.540 180.199 177.584 0.125 0.000 1.182 19 A CA 2.240 54.324 52.037 0.078 0.000 0.633 19 A CB -0.874 18.150 19.000 0.040 0.000 0.819 19 A HN 0.470 nan 8.150 nan 0.000 0.448 20 A N -1.072 121.794 122.820 0.077 0.000 1.968 20 A HA 0.026 4.347 4.320 0.001 0.000 0.217 20 A C 2.403 180.035 177.584 0.079 0.000 1.169 20 A CA 1.838 53.914 52.037 0.064 0.000 0.638 20 A CB -0.634 18.383 19.000 0.028 0.000 0.812 20 A HN 0.447 nan 8.150 nan 0.000 0.446 21 S N -1.536 114.219 115.700 0.091 0.000 2.371 21 S HA 0.010 4.481 4.470 0.001 0.000 0.224 21 S C 1.093 175.764 174.600 0.117 0.000 1.029 21 S CA 0.481 58.733 58.200 0.087 0.000 0.978 21 S CB -0.433 62.815 63.200 0.080 0.000 0.833 21 S HN 0.615 nan 8.310 nan 0.000 0.466 22 Y N 1.655 121.968 120.300 0.021 0.000 2.190 22 Y HA -0.023 4.528 4.550 0.001 0.000 0.405 22 Y C 1.584 177.513 175.900 0.049 0.000 1.262 22 Y CA 0.394 58.507 58.100 0.022 0.000 1.867 22 Y CB -0.184 38.292 38.460 0.028 0.000 1.579 22 Y HN 0.129 nan 8.280 nan 0.000 0.726 23 I N -1.801 118.589 120.570 -0.300 0.000 4.848 23 I HA -0.587 3.584 4.170 0.001 0.000 0.040 23 I C 1.875 178.012 176.117 0.033 0.000 0.633 23 I CA 1.774 63.092 61.300 0.031 0.000 0.429 23 I CB -2.041 36.032 38.000 0.120 0.000 0.454 23 I HN 0.695 nan 8.210 nan 0.000 0.152 24 A N 0.474 123.307 122.820 0.021 0.000 1.940 24 A HA -0.182 4.139 4.320 0.001 0.000 0.221 24 A C 2.317 179.879 177.584 -0.037 0.000 1.190 24 A CA 4.171 56.215 52.037 0.012 0.000 0.647 24 A CB -0.961 18.052 19.000 0.021 0.000 0.821 24 A HN 0.918 nan 8.150 nan 0.000 0.457 25 A N -1.108 121.657 122.820 -0.092 0.000 1.840 25 A HA 0.091 4.412 4.320 0.001 0.000 0.214 25 A C 2.136 179.484 177.584 -0.392 0.000 1.198 25 A CA 1.567 53.518 52.037 -0.144 0.000 0.608 25 A CB -0.726 18.218 19.000 -0.093 0.000 0.839 25 A HN 0.685 nan 8.150 nan 0.000 0.443 26 L N -1.504 119.396 121.223 -0.539 0.000 2.079 26 L HA -0.133 4.208 4.340 0.001 0.000 0.210 26 L C 1.547 177.826 176.870 -0.985 0.000 1.081 26 L CA 1.801 56.148 54.840 -0.822 0.000 0.752 26 L CB -0.505 40.874 42.059 -1.133 0.000 0.896 26 L HN 0.510 nan 8.230 nan 0.000 0.433 27 Y N -1.266 118.757 120.300 -0.461 0.000 2.607 27 Y HA 0.241 4.791 4.550 0.001 0.000 0.266 27 Y C 0.194 175.974 175.900 -0.200 0.000 1.178 27 Y CA -0.794 57.122 58.100 -0.307 0.000 1.226 27 Y CB -0.502 37.858 38.460 -0.166 0.000 1.144 27 Y HN 0.170 nan 8.280 nan 0.000 0.528 28 H N 0.471 119.549 119.070 0.014 0.000 2.506 28 H HA -0.160 4.397 4.556 0.001 0.000 0.323 28 H C 0.505 175.851 175.328 0.029 0.000 1.076 28 H CA 1.075 57.128 56.048 0.007 0.000 1.108 28 H CB -1.645 28.114 29.762 -0.006 0.000 1.569 28 H HN 0.445 nan 8.280 nan 0.000 0.399 29 T N -2.892 111.720 114.554 0.097 0.000 2.949 29 T HA 0.406 4.757 4.350 0.001 0.000 0.287 29 T C 0.332 175.058 174.700 0.042 0.000 1.034 29 T CA -0.962 61.176 62.100 0.064 0.000 1.018 29 T CB 3.100 71.991 68.868 0.039 0.000 1.135 29 T HN 0.148 nan 8.240 nan 0.000 0.532 30 D N -0.329 120.084 120.400 0.022 0.000 2.361 30 D HA 0.436 5.076 4.640 0.001 0.000 0.239 30 D C -0.829 175.472 176.300 0.001 0.000 1.200 30 D CA -0.327 53.678 54.000 0.009 0.000 0.915 30 D CB 0.694 41.490 40.800 -0.007 0.000 1.170 30 D HN 0.540 nan 8.370 nan 0.000 0.444 31 L N 2.178 123.399 121.223 -0.003 0.000 2.482 31 L HA 0.500 4.841 4.340 0.001 0.000 0.263 31 L C -1.588 175.266 176.870 -0.027 0.000 0.957 31 L CA -0.458 54.377 54.840 -0.009 0.000 0.836 31 L CB 1.720 43.787 42.059 0.013 0.000 1.324 31 L HN 0.415 nan 8.230 nan 0.000 0.406 32 I N 4.074 124.607 120.570 -0.062 0.000 2.437 32 I HA 0.280 4.451 4.170 0.001 0.000 0.279 32 I C -0.994 175.087 176.117 -0.060 0.000 1.028 32 I CA -0.518 60.710 61.300 -0.119 0.000 1.142 32 I CB 1.576 39.404 38.000 -0.286 0.000 1.266 32 I HN 0.564 nan 8.210 nan 0.000 0.461 33 D N 6.121 126.536 120.400 0.026 0.000 2.347 33 D HA 0.128 4.768 4.640 0.001 0.000 0.235 33 D C 0.630 176.991 176.300 0.101 0.000 1.149 33 D CA -0.336 53.696 54.000 0.053 0.000 0.850 33 D CB 1.633 42.473 40.800 0.067 0.000 1.061 33 D HN 0.301 nan 8.370 nan 0.000 0.487 34 L N 3.543 124.803 121.223 0.061 0.000 2.376 34 L HA -0.093 4.247 4.340 0.001 0.000 0.219 34 L C 2.322 179.253 176.870 0.102 0.000 1.133 34 L CA 1.113 56.010 54.840 0.095 0.000 0.816 34 L CB -0.545 41.538 42.059 0.039 0.000 0.933 34 L HN 0.498 nan 8.230 nan 0.000 0.449 35 S N -2.027 113.715 115.700 0.070 0.000 2.414 35 S HA -0.070 4.401 4.470 0.001 0.000 0.227 35 S C 1.641 176.283 174.600 0.069 0.000 1.022 35 S CA 0.740 58.973 58.200 0.055 0.000 0.958 35 S CB -0.195 63.020 63.200 0.025 0.000 0.797 35 S HN 0.564 nan 8.310 nan 0.000 0.493 36 E N -0.186 120.068 120.200 0.090 0.000 2.201 36 E HA 0.189 4.539 4.350 0.001 0.000 0.193 36 E C -0.120 176.530 176.600 0.083 0.000 0.957 36 E CA 0.002 56.448 56.400 0.077 0.000 0.858 36 E CB -0.034 29.712 29.700 0.077 0.000 0.816 36 E HN 0.579 nan 8.360 nan 0.000 0.475 37 F N 2.929 122.880 119.950 0.002 0.000 2.661 37 F HA 0.090 4.618 4.527 0.001 0.000 0.356 37 F C -0.243 175.555 175.800 -0.005 0.000 1.244 37 F CA -0.369 57.628 58.000 -0.006 0.000 1.290 37 F CB 0.189 39.184 39.000 -0.010 0.000 1.677 37 F HN -0.314 nan 8.300 nan 0.000 0.649 38 V N 6.270 126.185 119.914 0.001 0.000 2.455 38 V HA 0.130 4.251 4.120 0.001 0.000 0.273 38 V C 0.407 176.499 176.094 -0.004 0.000 1.045 38 V CA -0.313 62.008 62.300 0.035 0.000 0.976 38 V CB 0.842 32.670 31.823 0.009 0.000 0.993 38 V HN 0.440 nan 8.190 nan 0.000 0.475 39 L N 6.848 128.122 121.223 0.085 0.000 2.358 39 L HA 0.579 4.919 4.340 0.001 0.000 0.268 39 L C -2.048 174.882 176.870 0.101 0.000 1.032 39 L CA -1.820 53.049 54.840 0.049 0.000 0.805 39 L CB 1.606 43.704 42.059 0.065 0.000 1.253 39 L HN 0.463 nan 8.230 nan 0.000 0.452 40 P HA 0.167 nan 4.420 nan 0.000 0.278 40 P C -0.917 176.595 177.300 0.353 0.000 1.238 40 P CA -0.498 62.714 63.100 0.187 0.000 0.794 40 P CB 0.743 32.539 31.700 0.160 0.000 0.955 41 V N 3.655 123.716 119.914 0.244 0.000 2.509 41 V HA -0.093 4.028 4.120 0.001 0.000 0.297 41 V C 0.780 177.010 176.094 0.226 0.000 1.014 41 V CA 0.088 62.528 62.300 0.234 0.000 1.127 41 V CB -1.146 30.758 31.823 0.135 0.000 0.925 41 V HN 0.462 nan 8.190 nan 0.000 0.480 42 F N 6.261 126.175 119.950 -0.061 0.000 2.642 42 F HA 0.027 4.555 4.527 0.001 0.000 0.371 42 F C 1.166 176.867 175.800 -0.166 0.000 1.120 42 F CA 0.792 58.531 58.000 -0.436 0.000 1.331 42 F CB 0.488 38.999 39.000 -0.815 0.000 1.044 42 F HN 0.766 nan 8.300 nan 0.000 0.594 43 N N 2.214 120.378 118.700 -0.893 0.000 2.082 43 N HA 0.171 4.912 4.740 0.001 0.000 0.228 43 N C 0.684 175.747 175.510 -0.745 0.000 1.341 43 N CA 0.274 52.985 53.050 -0.565 0.000 0.873 43 N CB 0.435 38.775 38.487 -0.246 0.000 1.137 43 N HN 0.974 nan 8.380 nan 0.000 0.505 44 G N 0.037 107.908 108.800 -1.547 0.000 2.160 44 G HA2 -0.293 3.668 3.960 0.001 0.000 0.251 44 G HA3 -0.293 3.668 3.960 0.001 0.000 0.251 44 G C -0.695 174.009 174.900 -0.326 0.000 1.008 44 G CA 0.412 45.024 45.100 -0.813 0.000 0.724 44 G HN 0.528 nan 8.290 nan 0.000 0.514 45 E N -0.670 119.346 120.200 -0.306 0.000 2.204 45 E HA 0.645 4.996 4.350 0.001 0.000 0.276 45 E C 1.358 177.919 176.600 -0.064 0.000 0.974 45 E CA -0.254 56.067 56.400 -0.131 0.000 0.815 45 E CB 1.371 31.008 29.700 -0.105 0.000 1.119 45 E HN 0.343 nan 8.360 nan 0.000 0.393 46 A N 2.845 125.652 122.820 -0.021 0.000 2.019 46 A HA -0.220 4.101 4.320 0.001 0.000 0.219 46 A C 1.638 179.235 177.584 0.021 0.000 1.164 46 A CA 1.473 53.518 52.037 0.013 0.000 0.644 46 A CB -0.361 18.648 19.000 0.015 0.000 0.805 46 A HN 0.632 nan 8.150 nan 0.000 0.449 47 E N 0.010 120.214 120.200 0.007 0.000 2.110 47 E HA -0.205 4.145 4.350 0.001 0.000 0.193 47 E C 2.104 178.722 176.600 0.029 0.000 0.988 47 E CA 1.478 57.886 56.400 0.013 0.000 0.804 47 E CB -0.284 29.417 29.700 0.002 0.000 0.745 47 E HN 0.752 nan 8.360 nan 0.000 0.458 48 Q N -0.120 119.708 119.800 0.046 0.000 2.170 48 Q HA -0.073 4.268 4.340 0.001 0.000 0.203 48 Q C 2.010 178.077 176.000 0.111 0.000 0.976 48 Q CA 1.220 57.084 55.803 0.101 0.000 0.858 48 Q CB -0.008 28.855 28.738 0.208 0.000 0.907 48 Q HN 0.149 nan 8.270 nan 0.000 0.433 49 S N 0.618 116.385 115.700 0.111 0.000 2.474 49 S HA -0.128 4.342 4.470 0.001 0.000 0.235 49 S C 1.443 176.079 174.600 0.060 0.000 0.997 49 S CA 0.890 59.155 58.200 0.108 0.000 0.949 49 S CB -0.001 63.261 63.200 0.102 0.000 0.766 49 S HN 0.285 nan 8.310 nan 0.000 0.517 50 E N 0.443 120.667 120.200 0.041 0.000 2.442 50 E HA 0.194 4.545 4.350 0.001 0.000 0.195 50 E C 0.032 176.638 176.600 0.010 0.000 1.030 50 E CA -0.092 56.322 56.400 0.023 0.000 0.869 50 E CB 0.091 29.801 29.700 0.017 0.000 0.857 50 E HN 0.434 nan 8.360 nan 0.000 0.505 51 L N 0.996 122.222 121.223 0.005 0.000 2.483 51 L HA -0.006 4.335 4.340 0.001 0.000 0.275 51 L C 1.435 178.292 176.870 -0.022 0.000 1.220 51 L CA -0.085 54.743 54.840 -0.019 0.000 0.833 51 L CB 0.425 42.460 42.059 -0.039 0.000 1.102 51 L HN 0.152 nan 8.230 nan 0.000 0.490 52 L N 1.456 122.659 121.223 -0.033 0.000 2.095 52 L HA -0.081 4.260 4.340 0.001 0.000 0.204 52 L C 2.458 179.319 176.870 -0.014 0.000 1.080 52 L CA 0.784 55.611 54.840 -0.022 0.000 0.759 52 L CB -0.385 41.655 42.059 -0.031 0.000 0.914 52 L HN 0.672 nan 8.230 nan 0.000 0.439 53 K N 0.177 120.533 120.400 -0.073 0.000 2.113 53 K HA -0.155 4.166 4.320 0.001 0.000 0.208 53 K C 2.004 178.669 176.600 0.108 0.000 1.047 53 K CA 1.258 57.505 56.287 -0.065 0.000 0.928 53 K CB -0.499 31.849 32.500 -0.253 0.000 0.716 53 K HN 0.218 nan 8.250 nan 0.000 0.446 54 V N 1.449 121.342 119.914 -0.035 0.000 2.591 54 V HA -0.175 3.945 4.120 0.001 0.000 0.249 54 V C 2.295 178.396 176.094 0.012 0.000 1.053 54 V CA 1.427 63.681 62.300 -0.077 0.000 1.068 54 V CB -0.418 31.332 31.823 -0.122 0.000 0.689 54 V HN 0.330 nan 8.190 nan 0.000 0.462 55 Q N -0.710 119.106 119.800 0.027 0.000 2.137 55 Q HA -0.108 4.233 4.340 0.001 0.000 0.198 55 Q C 2.330 178.353 176.000 0.039 0.000 0.960 55 Q CA 0.839 56.661 55.803 0.032 0.000 0.847 55 Q CB -0.032 28.721 28.738 0.024 0.000 0.915 55 Q HN 0.585 nan 8.270 nan 0.000 0.448 56 E N 0.895 121.140 120.200 0.075 0.000 2.031 56 E HA -0.185 4.166 4.350 0.001 0.000 0.193 56 E C 2.081 178.702 176.600 0.035 0.000 0.994 56 E CA 0.721 57.177 56.400 0.092 0.000 0.800 56 E CB -0.201 29.625 29.700 0.211 0.000 0.752 56 E HN 0.173 nan 8.360 nan 0.000 0.447 57 L N 1.959 123.206 121.223 0.040 0.000 2.021 57 L HA -0.260 4.080 4.340 0.001 0.000 0.215 57 L C 2.075 178.899 176.870 -0.078 0.000 1.074 57 L CA 2.008 56.790 54.840 -0.097 0.000 0.760 57 L CB -0.379 41.638 42.059 -0.069 0.000 0.889 57 L HN -0.003 nan 8.230 nan 0.000 0.433 58 K N -1.203 119.181 120.400 -0.027 0.000 2.002 58 K HA -0.220 4.101 4.320 0.001 0.000 0.209 58 K C 2.134 178.698 176.600 -0.060 0.000 1.048 58 K CA 1.629 57.895 56.287 -0.035 0.000 0.930 58 K CB -0.441 32.063 32.500 0.008 0.000 0.714 58 K HN 0.455 nan 8.250 nan 0.000 0.438 59 Q N 1.392 121.171 119.800 -0.034 0.000 2.124 59 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 59 Q C 1.940 177.907 176.000 -0.054 0.000 0.977 59 Q CA 1.537 57.319 55.803 -0.034 0.000 0.850 59 Q CB 0.119 28.850 28.738 -0.012 0.000 0.901 59 Q HN 0.271 nan 8.270 nan 0.000 0.429 60 R N -0.703 119.758 120.500 -0.065 0.000 2.119 60 R HA -0.003 4.338 4.340 0.001 0.000 0.222 60 R C 2.405 178.634 176.300 -0.117 0.000 1.088 60 R CA 0.871 56.924 56.100 -0.079 0.000 0.984 60 R CB 0.082 30.334 30.300 -0.082 0.000 0.884 60 R HN 0.085 nan 8.270 nan 0.000 0.447 61 V N 0.471 120.288 119.914 -0.162 0.000 2.323 61 V HA -0.214 3.907 4.120 0.001 0.000 0.244 61 V C 2.041 177.990 176.094 -0.242 0.000 1.041 61 V CA 2.115 64.265 62.300 -0.250 0.000 1.025 61 V CB -0.399 31.198 31.823 -0.377 0.000 0.656 61 V HN 0.375 nan 8.190 nan 0.000 0.451 62 T N 0.873 115.315 114.554 -0.186 0.000 2.720 62 T HA -0.243 4.107 4.350 0.001 0.000 0.268 62 T C 1.756 176.400 174.700 -0.093 0.000 1.037 62 T CA 1.960 63.977 62.100 -0.138 0.000 1.144 62 T CB -0.305 68.509 68.868 -0.089 0.000 0.864 62 T HN 0.716 nan 8.240 nan 0.000 0.444 63 K N 1.592 121.946 120.400 -0.076 0.000 2.432 63 K HA 0.340 4.661 4.320 0.001 0.000 0.196 63 K C 0.878 177.449 176.600 -0.047 0.000 1.038 63 K CA 0.247 56.505 56.287 -0.049 0.000 0.986 63 K CB 0.001 32.479 32.500 -0.036 0.000 0.782 63 K HN 0.237 nan 8.250 nan 0.000 0.485 64 A N 2.777 125.555 122.820 -0.070 0.000 2.440 64 A HA 0.048 4.369 4.320 0.001 0.000 0.251 64 A C 0.370 177.931 177.584 -0.039 0.000 1.089 64 A CA -0.177 51.825 52.037 -0.058 0.000 0.779 64 A CB 0.307 19.257 19.000 -0.082 0.000 1.022 64 A HN 0.535 nan 8.150 nan 0.000 0.492 65 D N 0.748 121.138 120.400 -0.017 0.000 2.346 65 D HA 0.360 5.001 4.640 0.001 0.000 0.206 65 D C 0.313 176.622 176.300 0.014 0.000 1.001 65 D CA 0.975 54.977 54.000 0.003 0.000 0.871 65 D CB 0.090 40.896 40.800 0.011 0.000 0.943 65 D HN 0.823 nan 8.370 nan 0.000 0.518 66 A N -0.074 122.746 122.820 0.001 0.000 2.565 66 A HA 0.584 4.904 4.320 0.001 0.000 0.298 66 A C -1.596 175.981 177.584 -0.012 0.000 1.062 66 A CA -0.794 51.246 52.037 0.006 0.000 0.723 66 A CB 0.828 19.835 19.000 0.012 0.000 1.282 66 A HN 0.102 nan 8.150 nan 0.000 0.400 67 I N 1.997 122.565 120.570 -0.005 0.000 2.465 67 I HA 0.469 4.640 4.170 0.001 0.000 0.291 67 I C -0.579 175.528 176.117 -0.018 0.000 1.014 67 I CA -1.175 60.122 61.300 -0.005 0.000 1.093 67 I CB 2.195 40.216 38.000 0.035 0.000 1.267 67 I HN 0.378 nan 8.210 nan 0.000 0.431 68 V N 6.545 126.440 119.914 -0.032 0.000 2.407 68 V HA 0.302 4.423 4.120 0.001 0.000 0.278 68 V C -0.269 175.808 176.094 -0.027 0.000 1.037 68 V CA -0.553 61.721 62.300 -0.043 0.000 0.900 68 V CB 1.545 33.334 31.823 -0.056 0.000 0.983 68 V HN 0.396 nan 8.190 nan 0.000 0.459 69 L N 6.540 127.742 121.223 -0.034 0.000 2.295 69 L HA 0.583 4.923 4.340 0.001 0.000 0.281 69 L C -0.637 176.205 176.870 -0.047 0.000 1.018 69 L CA 0.133 54.953 54.840 -0.033 0.000 0.841 69 L CB 0.989 43.025 42.059 -0.039 0.000 1.218 69 L HN 0.509 nan 8.230 nan 0.000 0.424 70 L N 3.539 124.735 121.223 -0.044 0.000 2.322 70 L HA 0.778 5.119 4.340 0.001 0.000 0.279 70 L C 0.085 176.910 176.870 -0.074 0.000 1.036 70 L CA 0.042 54.852 54.840 -0.051 0.000 0.807 70 L CB 1.875 43.914 42.059 -0.034 0.000 1.226 70 L HN 0.589 nan 8.230 nan 0.000 0.433 71 S N 2.853 118.499 115.700 -0.091 0.000 2.543 71 S HA 0.635 5.105 4.470 0.001 0.000 0.273 71 S C -2.939 171.568 174.600 -0.155 0.000 1.152 71 S CA -1.065 57.048 58.200 -0.144 0.000 0.910 71 S CB 1.892 65.002 63.200 -0.150 0.000 1.105 71 S HN 0.291 nan 8.310 nan 0.000 0.465 72 P HA 0.185 nan 4.420 nan 0.000 0.272 72 P C -0.914 176.284 177.300 -0.171 0.000 1.230 72 P CA -0.192 62.797 63.100 -0.185 0.000 0.788 72 P CB 0.366 31.903 31.700 -0.272 0.000 0.949 73 E N 1.350 121.556 120.200 0.009 0.000 2.152 73 E HA 0.149 4.500 4.350 0.001 0.000 0.285 73 E C -1.207 175.561 176.600 0.279 0.000 1.043 73 E CA -0.333 56.107 56.400 0.067 0.000 0.839 73 E CB -0.037 29.694 29.700 0.051 0.000 1.069 73 E HN 0.397 nan 8.360 nan 0.000 0.399 74 Y N 4.397 124.642 120.300 -0.092 0.000 2.388 74 Y HA 0.171 4.722 4.550 0.001 0.000 0.328 74 Y C -0.225 175.591 175.900 -0.139 0.000 0.963 74 Y CA -1.402 56.579 58.100 -0.199 0.000 1.240 74 Y CB 0.876 39.245 38.460 -0.153 0.000 1.118 74 Y HN 0.694 nan 8.280 nan 0.000 0.484 75 H N 1.087 120.222 119.070 0.107 0.000 2.692 75 H HA -0.182 4.375 4.556 0.001 0.000 0.316 75 H C 0.483 175.841 175.328 0.051 0.000 1.176 75 H CA 0.612 56.692 56.048 0.053 0.000 1.142 75 H CB -1.752 28.034 29.762 0.039 0.000 1.475 75 H HN 0.805 nan 8.280 nan 0.000 0.423 76 S N -2.038 113.735 115.700 0.123 0.000 3.706 76 S HA -0.071 4.400 4.470 0.001 0.000 0.363 76 S C 0.995 175.633 174.600 0.064 0.000 0.999 76 S CA 1.139 59.385 58.200 0.077 0.000 1.143 76 S CB -1.013 62.225 63.200 0.064 0.000 0.902 76 S HN 1.343 nan 8.310 nan 0.000 0.476 77 G N 0.063 108.903 108.800 0.066 0.000 2.523 77 G HA2 0.593 4.554 3.960 0.001 0.000 0.291 77 G HA3 0.593 4.554 3.960 0.001 0.000 0.291 77 G C -0.461 174.444 174.900 0.009 0.000 1.450 77 G CA -0.476 44.646 45.100 0.036 0.000 0.790 77 G HN 0.594 nan 8.290 nan 0.000 0.496 78 M N 0.568 120.147 119.600 -0.034 0.000 2.167 78 M HA 0.541 5.021 4.480 0.001 0.000 0.300 78 M C 0.888 177.121 176.300 -0.111 0.000 1.171 78 M CA -0.042 55.203 55.300 -0.092 0.000 1.171 78 M CB 0.638 33.182 32.600 -0.094 0.000 1.396 78 M HN 0.889 nan 8.290 nan 0.000 0.466 79 S N 1.124 116.675 115.700 -0.248 0.000 2.568 79 S HA 0.237 4.708 4.470 0.001 0.000 0.282 79 S C 1.097 175.662 174.600 -0.057 0.000 1.338 79 S CA -0.350 57.681 58.200 -0.281 0.000 1.045 79 S CB 0.686 63.610 63.200 -0.460 0.000 0.873 79 S HN 0.917 nan 8.310 nan 0.000 0.516 80 G N 1.804 110.638 108.800 0.057 0.000 2.422 80 G HA2 -0.018 3.943 3.960 0.001 0.000 0.218 80 G HA3 -0.018 3.943 3.960 0.001 0.000 0.218 80 G C 1.555 176.490 174.900 0.059 0.000 1.146 80 G CA 0.653 45.797 45.100 0.073 0.000 0.769 80 G HN 1.142 nan 8.290 nan 0.000 0.547 81 A N 0.364 123.219 122.820 0.058 0.000 1.908 81 A HA 0.028 4.349 4.320 0.001 0.000 0.218 81 A C 2.332 179.948 177.584 0.053 0.000 1.181 81 A CA 1.730 53.808 52.037 0.069 0.000 0.627 81 A CB -0.403 18.633 19.000 0.060 0.000 0.818 81 A HN 0.424 nan 8.150 nan 0.000 0.445 82 L N -0.333 120.888 121.223 -0.004 0.000 2.005 82 L HA -0.066 4.275 4.340 0.001 0.000 0.207 82 L C 2.245 179.114 176.870 -0.002 0.000 1.072 82 L CA 2.695 57.526 54.840 -0.015 0.000 0.744 82 L CB -0.775 41.243 42.059 -0.068 0.000 0.895 82 L HN 0.321 nan 8.230 nan 0.000 0.433 83 K N 0.240 120.628 120.400 -0.020 0.000 2.032 83 K HA -0.246 4.075 4.320 0.001 0.000 0.209 83 K C 2.067 178.657 176.600 -0.018 0.000 1.048 83 K CA 1.906 58.171 56.287 -0.037 0.000 0.927 83 K CB -0.762 31.713 32.500 -0.041 0.000 0.712 83 K HN 0.484 nan 8.250 nan 0.000 0.441 84 N N 0.035 118.755 118.700 0.033 0.000 2.036 84 N HA -0.186 4.554 4.740 0.001 0.000 0.195 84 N C 1.530 177.158 175.510 0.196 0.000 1.037 84 N CA 2.257 55.355 53.050 0.080 0.000 0.855 84 N CB -0.607 37.975 38.487 0.159 0.000 1.033 84 N HN 0.281 nan 8.380 nan 0.000 0.423 85 A N 0.583 123.553 122.820 0.250 0.000 1.917 85 A HA -0.119 4.202 4.320 0.001 0.000 0.219 85 A C 2.413 180.164 177.584 0.278 0.000 1.182 85 A CA 1.383 53.621 52.037 0.335 0.000 0.633 85 A CB -0.960 18.141 19.000 0.167 0.000 0.819 85 A HN 0.420 nan 8.150 nan 0.000 0.448 86 L N -0.587 120.705 121.223 0.116 0.000 2.083 86 L HA -0.201 4.140 4.340 0.001 0.000 0.209 86 L C 2.037 178.896 176.870 -0.018 0.000 1.083 86 L CA 1.427 56.298 54.840 0.053 0.000 0.752 86 L CB -0.744 41.274 42.059 -0.069 0.000 0.899 86 L HN 0.333 nan 8.230 nan 0.000 0.433 87 D N 0.034 120.339 120.400 -0.158 0.000 2.149 87 D HA -0.199 4.442 4.640 0.001 0.000 0.198 87 D C 2.034 178.003 176.300 -0.551 0.000 0.990 87 D CA 1.378 55.086 54.000 -0.487 0.000 0.839 87 D CB -0.246 40.086 40.800 -0.780 0.000 0.948 87 D HN 0.252 nan 8.370 nan 0.000 0.460 88 F N 0.438 120.298 119.950 -0.150 0.000 2.269 88 F HA -0.059 4.469 4.527 0.001 0.000 0.301 88 F C 1.514 177.351 175.800 0.063 0.000 1.082 88 F CA 0.403 58.450 58.000 0.078 0.000 1.360 88 F CB -0.076 39.032 39.000 0.179 0.000 1.041 88 F HN -0.114 nan 8.300 nan 0.000 0.512 89 L N -1.526 119.820 121.223 0.205 0.000 2.635 89 L HA 0.532 4.873 4.340 0.001 0.000 0.250 89 L C 0.380 177.332 176.870 0.136 0.000 1.117 89 L CA -0.521 54.437 54.840 0.197 0.000 0.834 89 L CB 1.104 43.346 42.059 0.304 0.000 1.544 89 L HN -0.053 nan 8.230 nan 0.000 0.511 90 S N -2.551 113.261 115.700 0.188 0.000 2.683 90 S HA 0.090 4.561 4.470 0.001 0.000 0.269 90 S C 0.273 174.992 174.600 0.199 0.000 1.165 90 S CA -0.064 58.220 58.200 0.140 0.000 0.840 90 S CB 0.726 63.975 63.200 0.082 0.000 1.169 90 S HN 0.628 nan 8.310 nan 0.000 0.490 91 S N -0.446 115.341 115.700 0.145 0.000 2.537 91 S HA -0.113 4.358 4.470 0.001 0.000 0.240 91 S C 1.193 175.828 174.600 0.057 0.000 0.981 91 S CA 1.453 59.736 58.200 0.138 0.000 0.948 91 S CB -0.732 62.543 63.200 0.125 0.000 0.759 91 S HN 0.740 nan 8.310 nan 0.000 0.531 92 E N 0.312 120.543 120.200 0.052 0.000 2.274 92 E HA -0.115 4.235 4.350 0.001 0.000 0.194 92 E C 1.612 178.206 176.600 -0.011 0.000 0.996 92 E CA 0.886 57.294 56.400 0.014 0.000 0.840 92 E CB 0.050 29.762 29.700 0.021 0.000 0.772 92 E HN 0.665 nan 8.360 nan 0.000 0.491 93 Q N -1.819 117.969 119.800 -0.020 0.000 2.353 93 Q HA 0.156 4.497 4.340 0.001 0.000 0.240 93 Q C 0.765 176.590 176.000 -0.291 0.000 0.868 93 Q CA 0.264 55.962 55.803 -0.175 0.000 0.944 93 Q CB 0.419 28.990 28.738 -0.279 0.000 1.104 93 Q HN 0.204 nan 8.270 nan 0.000 0.531 94 F N 0.448 120.383 119.950 -0.025 0.000 2.694 94 F HA 0.249 4.777 4.527 0.001 0.000 0.292 94 F C 0.567 176.334 175.800 -0.054 0.000 1.121 94 F CA -0.435 57.547 58.000 -0.030 0.000 1.352 94 F CB 0.612 39.593 39.000 -0.031 0.000 1.107 94 F HN -0.239 nan 8.300 nan 0.000 0.597 95 K N 1.086 121.511 120.400 0.041 0.000 2.441 95 K HA -0.185 4.136 4.320 0.001 0.000 0.273 95 K C -0.516 175.978 176.600 -0.176 0.000 1.090 95 K CA 0.551 56.688 56.287 -0.249 0.000 1.158 95 K CB -0.379 31.890 32.500 -0.385 0.000 0.847 95 K HN 0.252 nan 8.250 nan 0.000 0.483 96 Y N -0.513 119.873 120.300 0.144 0.000 4.798 96 Y HA -0.314 4.237 4.550 0.001 0.000 0.237 96 Y C 0.122 176.083 175.900 0.101 0.000 1.017 96 Y CA 0.903 59.070 58.100 0.112 0.000 2.010 96 Y CB -2.052 36.457 38.460 0.080 0.000 1.582 96 Y HN 0.549 nan 8.280 nan 0.000 0.621 97 K N 2.776 123.290 120.400 0.191 0.000 2.379 97 K HA 0.319 4.640 4.320 0.001 0.000 0.284 97 K C -2.636 174.041 176.600 0.128 0.000 1.044 97 K CA -1.718 54.653 56.287 0.141 0.000 0.974 97 K CB 0.627 33.192 32.500 0.108 0.000 0.962 97 K HN -0.130 nan 8.250 nan 0.000 0.474 98 P HA 0.004 nan 4.420 nan 0.000 0.267 98 P C -1.234 176.065 177.300 -0.002 0.000 1.209 98 P CA -0.195 62.934 63.100 0.048 0.000 0.763 98 P CB 0.801 32.557 31.700 0.093 0.000 0.816 99 V N 3.319 123.196 119.914 -0.062 0.000 2.638 99 V HA 0.667 4.788 4.120 0.001 0.000 0.306 99 V C -0.097 175.925 176.094 -0.121 0.000 1.052 99 V CA -0.862 61.406 62.300 -0.052 0.000 0.885 99 V CB 2.036 33.859 31.823 0.000 0.000 0.999 99 V HN 0.556 nan 8.190 nan 0.000 0.424 100 A N 5.653 128.411 122.820 -0.104 0.000 2.304 100 A HA 0.868 5.188 4.320 0.001 0.000 0.323 100 A C -0.759 176.771 177.584 -0.090 0.000 1.195 100 A CA -0.514 51.452 52.037 -0.118 0.000 0.826 100 A CB 0.725 19.655 19.000 -0.117 0.000 1.184 100 A HN 0.800 nan 8.150 nan 0.000 0.496 101 L N 2.433 123.601 121.223 -0.092 0.000 2.307 101 L HA 0.590 4.931 4.340 0.001 0.000 0.282 101 L C -0.590 176.239 176.870 -0.068 0.000 1.051 101 L CA -0.410 54.382 54.840 -0.079 0.000 0.804 101 L CB 1.339 43.349 42.059 -0.082 0.000 1.197 101 L HN 0.688 nan 8.230 nan 0.000 0.431 102 L N 3.064 124.251 121.223 -0.061 0.000 2.528 102 L HA 0.669 5.010 4.340 0.001 0.000 0.267 102 L C -0.864 175.975 176.870 -0.051 0.000 0.961 102 L CA -0.183 54.626 54.840 -0.052 0.000 0.866 102 L CB 1.774 43.807 42.059 -0.043 0.000 1.248 102 L HN 0.723 nan 8.230 nan 0.000 0.404 103 A N 4.320 127.113 122.820 -0.046 0.000 2.342 103 A HA 0.796 5.117 4.320 0.001 0.000 0.323 103 A C -1.104 176.465 177.584 -0.026 0.000 1.125 103 A CA -0.501 51.510 52.037 -0.043 0.000 0.785 103 A CB 1.814 20.791 19.000 -0.039 0.000 1.221 103 A HN 0.375 nan 8.150 nan 0.000 0.463 104 V N 2.541 122.441 119.914 -0.022 0.000 2.311 104 V HA 0.549 4.670 4.120 0.001 0.000 0.275 104 V C 0.806 176.914 176.094 0.022 0.000 1.022 104 V CA -0.139 62.164 62.300 0.005 0.000 0.830 104 V CB 0.410 32.236 31.823 0.005 0.000 1.012 104 V HN 1.136 nan 8.190 nan 0.000 0.452 105 A N 3.815 126.655 122.820 0.034 0.000 2.259 105 A HA 0.709 5.030 4.320 0.001 0.000 0.278 105 A C 1.429 179.041 177.584 0.045 0.000 1.107 105 A CA 0.252 52.313 52.037 0.040 0.000 0.828 105 A CB 0.539 19.561 19.000 0.036 0.000 1.111 105 A HN 0.933 nan 8.150 nan 0.000 0.498 106 G N -1.537 107.286 108.800 0.039 0.000 3.088 106 G HA2 0.515 4.476 3.960 0.001 0.000 0.217 106 G HA3 0.515 4.476 3.960 0.001 0.000 0.217 106 G C 0.645 175.557 174.900 0.020 0.000 1.159 106 G CA 0.737 45.855 45.100 0.029 0.000 0.760 106 G HN 2.071 nan 8.290 nan 0.000 0.550 107 G N -2.224 106.590 108.800 0.023 0.000 2.348 107 G HA2 0.501 4.462 3.960 0.001 0.000 0.606 107 G HA3 0.501 4.462 3.960 0.001 0.000 0.606 107 G C 0.454 175.363 174.900 0.016 0.000 1.466 107 G CA 0.192 45.301 45.100 0.015 0.000 0.950 107 G HN 1.784 nan 8.290 nan 0.000 0.657 108 G N -0.486 108.323 108.800 0.015 0.000 2.523 108 G HA2 -0.129 3.832 3.960 0.001 0.000 0.271 108 G HA3 -0.129 3.832 3.960 0.001 0.000 0.271 108 G C 1.201 176.112 174.900 0.018 0.000 1.146 108 G CA 0.795 45.903 45.100 0.014 0.000 0.961 108 G HN 1.700 nan 8.290 nan 0.000 0.549 109 L N 2.618 123.850 121.223 0.016 0.000 2.591 109 L HA 0.413 4.754 4.340 0.001 0.000 0.228 109 L C 1.988 178.868 176.870 0.017 0.000 1.133 109 L CA 0.331 55.180 54.840 0.015 0.000 0.880 109 L CB -0.849 41.218 42.059 0.012 0.000 1.033 109 L HN 0.702 nan 8.230 nan 0.000 0.450 110 G N -0.450 108.362 108.800 0.020 0.000 2.594 110 G HA2 0.392 4.353 3.960 0.001 0.000 0.243 110 G HA3 0.392 4.353 3.960 0.001 0.000 0.243 110 G C 0.920 175.832 174.900 0.020 0.000 1.229 110 G CA 0.485 45.598 45.100 0.022 0.000 0.843 110 G HN 0.323 nan 8.290 nan 0.000 0.578 111 G N 0.398 109.207 108.800 0.016 0.000 2.659 111 G HA2 -0.255 3.706 3.960 0.001 0.000 0.202 111 G HA3 -0.255 3.706 3.960 0.001 0.000 0.202 111 G C 1.300 176.197 174.900 -0.005 0.000 1.186 111 G CA 0.525 45.629 45.100 0.006 0.000 0.783 111 G HN 0.602 nan 8.290 nan 0.000 0.521 112 I N 2.582 123.150 120.570 -0.003 0.000 2.163 112 I HA -0.075 4.096 4.170 0.001 0.000 0.243 112 I C 2.458 178.568 176.117 -0.012 0.000 1.085 112 I CA 2.038 63.332 61.300 -0.010 0.000 1.347 112 I CB -0.442 37.554 38.000 -0.007 0.000 1.044 112 I HN 0.327 nan 8.210 nan 0.000 0.408 113 N N 0.700 119.397 118.700 -0.004 0.000 2.104 113 N HA -0.145 4.596 4.740 0.001 0.000 0.190 113 N C 1.928 177.432 175.510 -0.010 0.000 1.024 113 N CA 1.667 54.715 53.050 -0.003 0.000 0.853 113 N CB -0.497 37.997 38.487 0.011 0.000 1.008 113 N HN 0.425 nan 8.380 nan 0.000 0.424 114 A N 1.219 124.034 122.820 -0.009 0.000 1.933 114 A HA -0.038 4.283 4.320 0.001 0.000 0.218 114 A C 2.431 179.990 177.584 -0.042 0.000 1.175 114 A CA 0.811 52.834 52.037 -0.024 0.000 0.628 114 A CB -0.662 18.322 19.000 -0.027 0.000 0.814 114 A HN 0.193 nan 8.150 nan 0.000 0.444 115 L N -0.356 120.844 121.223 -0.039 0.000 1.994 115 L HA -0.218 4.123 4.340 0.001 0.000 0.208 115 L C 2.378 179.216 176.870 -0.054 0.000 1.071 115 L CA 1.406 56.216 54.840 -0.049 0.000 0.745 115 L CB -0.651 41.382 42.059 -0.043 0.000 0.892 115 L HN 0.362 nan 8.230 nan 0.000 0.431 116 N N 0.138 118.812 118.700 -0.044 0.000 2.104 116 N HA -0.247 4.493 4.740 0.001 0.000 0.190 116 N C 1.527 177.003 175.510 -0.057 0.000 1.024 116 N CA 1.533 54.554 53.050 -0.047 0.000 0.853 116 N CB -0.701 37.765 38.487 -0.035 0.000 1.008 116 N HN 0.388 nan 8.380 nan 0.000 0.424 117 N N 0.321 118.991 118.700 -0.052 0.000 2.069 117 N HA -0.126 4.615 4.740 0.001 0.000 0.191 117 N C 1.621 177.081 175.510 -0.083 0.000 1.031 117 N CA 1.150 54.164 53.050 -0.059 0.000 0.852 117 N CB 0.016 38.476 38.487 -0.046 0.000 1.018 117 N HN 0.187 nan 8.380 nan 0.000 0.423 118 M N 0.064 119.612 119.600 -0.087 0.000 2.175 118 M HA -0.124 4.357 4.480 0.001 0.000 0.264 118 M C 2.421 178.647 176.300 -0.125 0.000 1.063 118 M CA 1.128 56.362 55.300 -0.110 0.000 1.119 118 M CB -0.273 32.267 32.600 -0.100 0.000 1.377 118 M HN 0.178 nan 8.290 nan 0.000 0.415 119 R N 0.112 120.549 120.500 -0.105 0.000 2.073 119 R HA -0.081 4.260 4.340 0.001 0.000 0.229 119 R C 1.993 178.222 176.300 -0.119 0.000 1.120 119 R CA 1.704 57.739 56.100 -0.108 0.000 0.967 119 R CB -0.143 30.105 30.300 -0.086 0.000 0.862 119 R HN 0.243 nan 8.270 nan 0.000 0.436 120 T N 0.499 114.989 114.554 -0.107 0.000 2.674 120 T HA -0.110 4.241 4.350 0.001 0.000 0.265 120 T C 1.836 176.449 174.700 -0.144 0.000 1.039 120 T CA 1.542 63.574 62.100 -0.113 0.000 1.150 120 T CB -0.209 68.604 68.868 -0.091 0.000 0.864 120 T HN 0.023 nan 8.240 nan 0.000 0.427 121 V N 1.670 121.495 119.914 -0.149 0.000 2.332 121 V HA -0.165 3.956 4.120 0.001 0.000 0.248 121 V C 2.594 178.542 176.094 -0.243 0.000 1.055 121 V CA 1.377 63.567 62.300 -0.184 0.000 1.038 121 V CB -0.543 31.174 31.823 -0.177 0.000 0.651 121 V HN 0.431 nan 8.190 nan 0.000 0.450 122 M N -0.871 118.581 119.600 -0.246 0.000 2.358 122 M HA -0.120 4.361 4.480 0.001 0.000 0.264 122 M C 2.215 178.368 176.300 -0.244 0.000 1.064 122 M CA 1.475 56.600 55.300 -0.292 0.000 1.093 122 M CB -1.199 31.264 32.600 -0.229 0.000 1.401 122 M HN 0.260 nan 8.290 nan 0.000 0.440 123 R N -0.666 119.704 120.500 -0.217 0.000 2.153 123 R HA -0.006 4.334 4.340 0.001 0.000 0.218 123 R C 2.144 178.232 176.300 -0.352 0.000 1.072 123 R CA 1.005 56.963 56.100 -0.237 0.000 0.990 123 R CB -0.256 29.930 30.300 -0.191 0.000 0.889 123 R HN 0.434 nan 8.270 nan 0.000 0.452 124 G N -0.098 108.525 108.800 -0.296 0.000 2.443 124 G HA2 -0.162 3.798 3.960 0.001 0.000 0.219 124 G HA3 -0.162 3.798 3.960 0.001 0.000 0.219 124 G C 1.067 175.809 174.900 -0.263 0.000 1.131 124 G CA 1.013 45.937 45.100 -0.293 0.000 0.775 124 G HN 0.316 nan 8.290 nan 0.000 0.547 125 V N -4.555 115.226 119.914 -0.220 0.000 3.444 125 V HA 0.411 4.531 4.120 0.001 0.000 0.308 125 V C 0.922 177.074 176.094 0.097 0.000 1.371 125 V CA -0.785 61.487 62.300 -0.047 0.000 1.141 125 V CB -1.444 30.286 31.823 -0.154 0.000 1.037 125 V HN 0.388 nan 8.190 nan 0.000 0.433 126 Y N -0.805 119.422 120.300 -0.123 0.000 4.490 126 Y HA -0.228 4.323 4.550 0.001 0.000 0.233 126 Y C 1.328 177.146 175.900 -0.135 0.000 1.101 126 Y CA 0.270 58.277 58.100 -0.155 0.000 2.010 126 Y CB -1.898 36.399 38.460 -0.271 0.000 1.622 126 Y HN 0.655 nan 8.280 nan 0.000 0.675 127 A N 0.566 123.399 122.820 0.022 0.000 2.406 127 A HA 0.388 4.709 4.320 0.001 0.000 0.243 127 A C 0.627 178.249 177.584 0.063 0.000 1.082 127 A CA 0.166 52.247 52.037 0.073 0.000 0.786 127 A CB 0.216 19.251 19.000 0.057 0.000 1.029 127 A HN 0.355 nan 8.150 nan 0.000 0.495 128 N N 1.270 120.030 118.700 0.099 0.000 2.767 128 N HA 0.292 5.033 4.740 0.001 0.000 0.238 128 N C -1.034 174.449 175.510 -0.045 0.000 1.083 128 N CA -0.200 52.903 53.050 0.088 0.000 0.964 128 N CB 0.237 38.837 38.487 0.190 0.000 1.252 128 N HN 0.251 nan 8.380 nan 0.000 0.512 129 V N 5.611 125.476 119.914 -0.081 0.000 2.387 129 V HA 0.128 4.249 4.120 0.001 0.000 0.260 129 V C 1.304 177.244 176.094 -0.256 0.000 1.054 129 V CA -0.765 61.443 62.300 -0.154 0.000 0.967 129 V CB -0.573 31.180 31.823 -0.117 0.000 1.036 129 V HN 0.487 nan 8.190 nan 0.000 0.481 130 I N 4.375 124.672 120.570 -0.454 0.000 2.948 130 I HA 0.133 4.303 4.170 0.001 0.000 0.290 130 I C -1.357 174.594 176.117 -0.276 0.000 1.226 130 I CA -0.945 59.968 61.300 -0.645 0.000 1.413 130 I CB 0.093 37.630 38.000 -0.772 0.000 1.352 130 I HN 0.343 nan 8.210 nan 0.000 0.597 131 P HA -0.097 nan 4.420 nan 0.000 0.217 131 P C -0.038 177.227 177.300 -0.060 0.000 1.151 131 P CA 1.228 64.293 63.100 -0.058 0.000 0.828 131 P CB 0.071 31.780 31.700 0.016 0.000 0.788 132 K N 1.273 121.633 120.400 -0.066 0.000 2.349 132 K HA 0.084 4.405 4.320 0.001 0.000 0.288 132 K C 0.210 176.767 176.600 -0.072 0.000 1.058 132 K CA -0.127 56.129 56.287 -0.052 0.000 0.953 132 K CB -0.000 32.478 32.500 -0.037 0.000 0.997 132 K HN 0.134 nan 8.250 nan 0.000 0.477 133 Q N 3.346 123.111 119.800 -0.059 0.000 2.456 133 Q HA 0.530 4.871 4.340 0.001 0.000 0.283 133 Q C -1.591 174.376 176.000 -0.054 0.000 1.084 133 Q CA -1.218 54.547 55.803 -0.063 0.000 0.801 133 Q CB 1.562 30.262 28.738 -0.064 0.000 1.434 133 Q HN 0.341 nan 8.270 nan 0.000 0.419 134 L N 0.968 122.157 121.223 -0.057 0.000 2.341 134 L HA 0.709 5.049 4.340 0.001 0.000 0.267 134 L C -1.348 175.489 176.870 -0.055 0.000 1.009 134 L CA -0.857 53.947 54.840 -0.060 0.000 0.819 134 L CB 2.633 44.653 42.059 -0.066 0.000 1.323 134 L HN 0.684 nan 8.230 nan 0.000 0.425 135 V N 3.849 123.726 119.914 -0.061 0.000 2.577 135 V HA 0.524 4.645 4.120 0.001 0.000 0.303 135 V C -0.617 175.442 176.094 -0.058 0.000 1.042 135 V CA -0.645 61.630 62.300 -0.041 0.000 0.872 135 V CB 1.932 33.745 31.823 -0.017 0.000 0.998 135 V HN 0.482 nan 8.190 nan 0.000 0.423 136 L N 3.435 124.647 121.223 -0.019 0.000 2.334 136 L HA 0.703 5.043 4.340 0.001 0.000 0.276 136 L C -0.850 176.119 176.870 0.164 0.000 1.014 136 L CA -0.691 54.173 54.840 0.040 0.000 0.815 136 L CB 2.158 44.226 42.059 0.015 0.000 1.268 136 L HN 0.505 nan 8.230 nan 0.000 0.428 137 D N 1.952 122.576 120.400 0.375 0.000 2.326 137 D HA 0.318 4.959 4.640 0.001 0.000 0.248 137 D C -1.704 174.643 176.300 0.078 0.000 1.001 137 D CA -1.754 52.340 54.000 0.156 0.000 0.961 137 D CB 1.663 42.507 40.800 0.074 0.000 1.183 137 D HN 0.169 nan 8.370 nan 0.000 0.502 138 P HA -0.156 nan 4.420 nan 0.000 0.217 138 P C 1.500 178.774 177.300 -0.045 0.000 1.148 138 P CA 0.681 63.781 63.100 -0.001 0.000 0.828 138 P CB 0.334 32.031 31.700 -0.005 0.000 0.783 139 V N -0.309 119.530 119.914 -0.124 0.000 2.252 139 V HA -0.291 3.829 4.120 0.001 0.000 0.249 139 V C 1.888 177.861 176.094 -0.201 0.000 1.056 139 V CA 2.176 64.349 62.300 -0.211 0.000 1.022 139 V CB -1.566 30.045 31.823 -0.353 0.000 0.641 139 V HN 0.276 nan 8.190 nan 0.000 0.445 140 H N -0.980 118.075 119.070 -0.026 0.000 2.567 140 H HA 0.092 4.649 4.556 0.001 0.000 0.276 140 H C 0.089 175.382 175.328 -0.059 0.000 1.016 140 H CA 0.126 56.149 56.048 -0.042 0.000 1.186 140 H CB -0.087 29.652 29.762 -0.038 0.000 1.351 140 H HN 0.243 nan 8.280 nan 0.000 0.605 141 I N 0.993 121.581 120.570 0.030 0.000 2.389 141 I HA 0.071 4.241 4.170 0.001 0.000 0.288 141 I C -0.161 175.947 176.117 -0.015 0.000 0.999 141 I CA -0.815 60.486 61.300 0.001 0.000 1.129 141 I CB 1.601 39.609 38.000 0.014 0.000 1.288 141 I HN 0.046 nan 8.210 nan 0.000 0.444 142 D N 6.530 126.913 120.400 -0.027 0.000 2.522 142 D HA 0.185 4.826 4.640 0.001 0.000 0.218 142 D C 1.218 177.514 176.300 -0.007 0.000 1.149 142 D CA -0.247 53.741 54.000 -0.020 0.000 0.981 142 D CB 0.836 41.619 40.800 -0.028 0.000 1.041 142 D HN 0.284 nan 8.370 nan 0.000 0.518 143 V N 2.850 122.765 119.914 0.002 0.000 2.252 143 V HA -0.267 3.853 4.120 0.001 0.000 0.249 143 V C 2.350 178.454 176.094 0.017 0.000 1.056 143 V CA 1.951 64.261 62.300 0.015 0.000 1.022 143 V CB -0.599 31.237 31.823 0.022 0.000 0.641 143 V HN 0.532 nan 8.190 nan 0.000 0.445 144 E N 0.395 120.602 120.200 0.011 0.000 2.110 144 E HA -0.215 4.136 4.350 0.001 0.000 0.193 144 E C 1.626 178.234 176.600 0.013 0.000 0.988 144 E CA 1.346 57.753 56.400 0.012 0.000 0.804 144 E CB -0.053 29.651 29.700 0.007 0.000 0.745 144 E HN 0.600 nan 8.360 nan 0.000 0.458 145 N N -0.059 118.646 118.700 0.009 0.000 2.268 145 N HA 0.108 4.849 4.740 0.001 0.000 0.204 145 N C -0.512 175.008 175.510 0.017 0.000 1.124 145 N CA 0.743 53.800 53.050 0.011 0.000 0.838 145 N CB 0.974 39.464 38.487 0.005 0.000 0.994 145 N HN 0.193 nan 8.380 nan 0.000 0.489 146 A N 0.393 123.224 122.820 0.019 0.000 2.312 146 A HA -0.173 4.148 4.320 0.001 0.000 0.286 146 A C 0.506 178.107 177.584 0.028 0.000 1.425 146 A CA 1.537 53.591 52.037 0.029 0.000 0.748 146 A CB -1.864 17.160 19.000 0.039 0.000 1.126 146 A HN 0.351 nan 8.150 nan 0.000 0.368 147 T N -1.969 112.581 114.554 -0.006 0.000 2.658 147 T HA 0.618 4.969 4.350 0.001 0.000 0.305 147 T C -0.255 174.362 174.700 -0.137 0.000 1.551 147 T CA 0.454 62.519 62.100 -0.060 0.000 0.985 147 T CB 0.910 69.754 68.868 -0.040 0.000 1.731 147 T HN 1.877 nan 8.240 nan 0.000 0.486 148 V N 0.360 120.096 119.914 -0.298 0.000 2.994 148 V HA 1.021 5.142 4.120 0.001 0.000 0.318 148 V C 0.645 176.636 176.094 -0.172 0.000 1.085 148 V CA -0.542 61.607 62.300 -0.252 0.000 0.998 148 V CB 0.786 32.377 31.823 -0.387 0.000 1.063 148 V HN 1.291 nan 8.190 nan 0.000 0.447 149 A N 0.924 123.700 122.820 -0.074 0.000 2.429 149 A HA 0.330 4.651 4.320 0.001 0.000 0.242 149 A C 1.135 178.698 177.584 -0.036 0.000 1.088 149 A CA 0.093 52.113 52.037 -0.029 0.000 0.784 149 A CB -0.083 18.935 19.000 0.030 0.000 1.038 149 A HN 0.986 nan 8.150 nan 0.000 0.501 150 E N 0.874 121.068 120.200 -0.010 0.000 2.107 150 E HA -0.149 4.202 4.350 0.001 0.000 0.191 150 E C 1.709 178.320 176.600 0.018 0.000 0.982 150 E CA 1.368 57.769 56.400 0.001 0.000 0.809 150 E CB -0.310 29.394 29.700 0.007 0.000 0.756 150 E HN 0.819 nan 8.360 nan 0.000 0.459 151 N N 0.731 119.453 118.700 0.036 0.000 2.244 151 N HA -0.148 4.593 4.740 0.001 0.000 0.183 151 N C 1.880 177.411 175.510 0.035 0.000 1.016 151 N CA 0.648 53.727 53.050 0.048 0.000 0.866 151 N CB -0.251 38.282 38.487 0.076 0.000 0.980 151 N HN 0.121 nan 8.380 nan 0.000 0.430 152 I N 1.286 121.872 120.570 0.028 0.000 2.876 152 I HA -0.034 4.137 4.170 0.001 0.000 0.264 152 I C 2.022 178.130 176.117 -0.015 0.000 1.204 152 I CA 0.562 61.835 61.300 -0.045 0.000 1.485 152 I CB -0.100 37.845 38.000 -0.091 0.000 1.103 152 I HN -0.043 nan 8.210 nan 0.000 0.446 153 K N 0.022 120.429 120.400 0.013 0.000 2.103 153 K HA -0.256 4.064 4.320 0.001 0.000 0.207 153 K C 2.007 178.677 176.600 0.116 0.000 1.048 153 K CA 1.812 58.150 56.287 0.084 0.000 0.930 153 K CB -0.130 32.424 32.500 0.091 0.000 0.716 153 K HN 0.419 nan 8.250 nan 0.000 0.444 154 E N 0.525 120.767 120.200 0.070 0.000 2.072 154 E HA -0.122 4.229 4.350 0.001 0.000 0.190 154 E C 1.856 178.488 176.600 0.052 0.000 0.982 154 E CA 1.111 57.551 56.400 0.067 0.000 0.803 154 E CB 0.173 29.900 29.700 0.045 0.000 0.755 154 E HN 0.097 nan 8.360 nan 0.000 0.453 155 S N 0.779 116.492 115.700 0.023 0.000 2.372 155 S HA -0.217 4.254 4.470 0.001 0.000 0.227 155 S C 1.935 176.540 174.600 0.009 0.000 1.044 155 S CA 1.485 59.684 58.200 -0.002 0.000 1.050 155 S CB -0.333 62.841 63.200 -0.044 0.000 0.901 155 S HN 0.322 nan 8.310 nan 0.000 0.447 156 I N 1.401 121.994 120.570 0.039 0.000 2.252 156 I HA -0.199 3.972 4.170 0.001 0.000 0.245 156 I C 2.570 178.722 176.117 0.059 0.000 1.102 156 I CA 1.195 62.532 61.300 0.062 0.000 1.385 156 I CB -0.379 37.720 38.000 0.166 0.000 1.064 156 I HN 0.275 nan 8.210 nan 0.000 0.414 157 K N 1.541 122.024 120.400 0.138 0.000 2.044 157 K HA -0.242 4.079 4.320 0.001 0.000 0.210 157 K C 1.884 178.512 176.600 0.046 0.000 1.049 157 K CA 1.883 58.266 56.287 0.160 0.000 0.927 157 K CB -0.070 32.538 32.500 0.180 0.000 0.713 157 K HN 0.386 nan 8.250 nan 0.000 0.443 158 E N 0.448 120.668 120.200 0.033 0.000 2.150 158 E HA -0.189 4.162 4.350 0.001 0.000 0.193 158 E C 2.064 178.657 176.600 -0.012 0.000 0.985 158 E CA 0.858 57.267 56.400 0.014 0.000 0.814 158 E CB -0.065 29.644 29.700 0.016 0.000 0.752 158 E HN 0.227 nan 8.360 nan 0.000 0.466 159 L N 0.669 121.871 121.223 -0.034 0.000 2.023 159 L HA -0.142 4.199 4.340 0.001 0.000 0.205 159 L C 2.255 179.065 176.870 -0.099 0.000 1.073 159 L CA 1.245 56.049 54.840 -0.061 0.000 0.745 159 L CB -0.246 41.774 42.059 -0.065 0.000 0.900 159 L HN -0.084 nan 8.230 nan 0.000 0.435 160 V N -0.111 119.699 119.914 -0.172 0.000 2.287 160 V HA -0.301 3.820 4.120 0.001 0.000 0.248 160 V C 2.480 178.464 176.094 -0.183 0.000 1.053 160 V CA 2.176 64.305 62.300 -0.286 0.000 1.027 160 V CB -0.822 30.584 31.823 -0.695 0.000 0.646 160 V HN 0.498 nan 8.190 nan 0.000 0.447 161 E N -0.111 120.017 120.200 -0.120 0.000 2.077 161 E HA -0.282 4.069 4.350 0.001 0.000 0.193 161 E C 2.280 178.886 176.600 0.011 0.000 0.989 161 E CA 1.380 57.760 56.400 -0.033 0.000 0.800 161 E CB -0.171 29.535 29.700 0.011 0.000 0.746 161 E HN 0.711 nan 8.360 nan 0.000 0.452 162 E N 0.684 120.896 120.200 0.020 0.000 2.204 162 E HA -0.205 4.146 4.350 0.001 0.000 0.195 162 E C 2.054 178.736 176.600 0.137 0.000 0.990 162 E CA 0.436 56.889 56.400 0.089 0.000 0.821 162 E CB 0.094 29.837 29.700 0.071 0.000 0.750 162 E HN 0.094 nan 8.360 nan 0.000 0.477 163 L N 0.503 121.743 121.223 0.028 0.000 2.044 163 L HA -0.097 4.244 4.340 0.001 0.000 0.205 163 L C 2.229 179.145 176.870 0.077 0.000 1.075 163 L CA 1.819 56.668 54.840 0.015 0.000 0.747 163 L CB -0.634 41.384 42.059 -0.067 0.000 0.903 163 L HN -0.004 nan 8.230 nan 0.000 0.435 164 S N -0.282 115.438 115.700 0.033 0.000 2.370 164 S HA -0.290 4.180 4.470 0.001 0.000 0.226 164 S C 1.958 176.601 174.600 0.072 0.000 1.033 164 S CA 1.848 60.072 58.200 0.040 0.000 1.011 164 S CB -0.598 62.612 63.200 0.017 0.000 0.852 164 S HN 0.618 nan 8.310 nan 0.000 0.457 165 M N 0.546 120.199 119.600 0.088 0.000 2.082 165 M HA -0.198 4.283 4.480 0.001 0.000 0.258 165 M C 1.775 178.114 176.300 0.066 0.000 1.071 165 M CA 1.868 57.208 55.300 0.066 0.000 1.103 165 M CB -0.394 32.248 32.600 0.070 0.000 1.307 165 M HN 0.246 nan 8.290 nan 0.000 0.409 166 F N 0.793 120.740 119.950 -0.006 0.000 2.069 166 F HA -0.200 4.328 4.527 0.001 0.000 0.298 166 F C 2.765 178.567 175.800 0.004 0.000 1.113 166 F CA 2.083 60.084 58.000 0.001 0.000 1.214 166 F CB -1.111 37.892 39.000 0.004 0.000 0.978 166 F HN 0.337 nan 8.300 nan 0.000 0.474 167 A N -0.129 122.813 122.820 0.203 0.000 1.903 167 A HA -0.286 4.035 4.320 0.001 0.000 0.219 167 A C 2.196 179.818 177.584 0.064 0.000 1.191 167 A CA 2.269 54.373 52.037 0.113 0.000 0.638 167 A CB -0.727 18.317 19.000 0.074 0.000 0.823 167 A HN 0.409 nan 8.150 nan 0.000 0.451 168 K N -0.064 120.361 120.400 0.043 0.000 1.967 168 K HA 0.144 4.465 4.320 0.001 0.000 0.212 168 K C 1.512 178.107 176.600 -0.007 0.000 1.044 168 K CA 0.599 56.894 56.287 0.014 0.000 0.942 168 K CB -0.645 31.858 32.500 0.006 0.000 0.726 168 K HN 0.491 nan 8.250 nan 0.000 0.440 169 A N 0.000 122.798 122.820 -0.037 0.000 2.254 169 A HA 0.000 4.321 4.320 0.001 0.000 0.244 169 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 169 A CB 0.000 18.909 19.000 -0.152 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486