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 2q7m_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDQETVGNVV LLAIVTLISV VQNGFFAHKV EHESRTQNGR SFQRTGTLAF DATA SEQUENCE ERVYTANQNC VDAYPTFLAV LWSAGLLCSQ VPAAFAGLMY LFVRQKYFVG DATA SEQUENCE YLGERTQSTP GYIFGKRIIL FLFLMSVAGI FNYYLIFFFG SDFENYIAT 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 D N 4.103 124.503 120.400 -0.001 0.000 2.455 2 D HA -0.060 4.579 4.640 -0.002 0.000 0.265 2 D C 0.886 177.188 176.300 0.004 0.000 1.284 2 D CA 0.279 54.279 54.000 0.001 0.000 0.944 2 D CB 0.650 41.449 40.800 -0.001 0.000 1.121 2 D HN 0.629 nan 8.370 nan 0.000 0.525 3 Q N 2.320 122.122 119.800 0.004 0.000 2.197 3 Q HA -0.328 4.010 4.340 -0.002 0.000 0.211 3 Q C 1.736 177.740 176.000 0.007 0.000 0.993 3 Q CA 2.128 57.934 55.803 0.006 0.000 0.883 3 Q CB -0.025 28.716 28.738 0.005 0.000 0.916 3 Q HN 0.619 nan 8.270 nan 0.000 0.418 4 E N -0.376 119.827 120.200 0.005 0.000 2.012 4 E HA -0.234 4.114 4.350 -0.002 0.000 0.197 4 E C 1.907 178.511 176.600 0.008 0.000 1.007 4 E CA 2.526 58.930 56.400 0.006 0.000 0.816 4 E CB -0.558 29.145 29.700 0.004 0.000 0.762 4 E HN 0.668 nan 8.360 nan 0.000 0.451 5 T N -0.009 114.550 114.554 0.008 0.000 2.665 5 T HA -0.159 4.189 4.350 -0.002 0.000 0.268 5 T C 2.235 176.947 174.700 0.020 0.000 1.035 5 T CA 2.280 64.388 62.100 0.013 0.000 1.151 5 T CB -1.161 67.712 68.868 0.009 0.000 0.862 5 T HN 0.095 nan 8.240 nan 0.000 0.438 6 V N 2.316 122.242 119.914 0.020 0.000 2.370 6 V HA -0.132 3.987 4.120 -0.002 0.000 0.252 6 V C 3.049 179.158 176.094 0.024 0.000 1.068 6 V CA 1.811 64.126 62.300 0.026 0.000 1.061 6 V CB -1.887 29.948 31.823 0.019 0.000 0.656 6 V HN 0.691 nan 8.190 nan 0.000 0.455 7 G N 1.627 110.437 108.800 0.016 0.000 2.446 7 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.217 7 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.217 7 G C 0.931 175.835 174.900 0.008 0.000 1.168 7 G CA 0.936 46.042 45.100 0.011 0.000 0.771 7 G HN 0.769 nan 8.290 nan 0.000 0.551 8 N N -0.162 118.544 118.700 0.010 0.000 2.484 8 N HA 0.330 5.069 4.740 -0.002 0.000 0.245 8 N C 0.337 175.852 175.510 0.009 0.000 1.184 8 N CA 0.327 53.379 53.050 0.004 0.000 0.884 8 N CB 1.322 39.811 38.487 0.003 0.000 1.182 8 N HN 0.229 nan 8.380 nan 0.000 0.493 9 V N -2.240 117.683 119.914 0.016 0.000 3.195 9 V HA 0.031 4.149 4.120 -0.002 0.000 0.256 9 V C 1.244 177.345 176.094 0.012 0.000 1.735 9 V CA 0.001 62.325 62.300 0.039 0.000 1.017 9 V CB -0.156 31.754 31.823 0.145 0.000 0.897 9 V HN 0.065 nan 8.190 nan 0.000 0.387 10 V N 1.926 121.850 119.914 0.016 0.000 2.428 10 V HA -0.265 3.854 4.120 -0.002 0.000 0.255 10 V C 2.395 178.475 176.094 -0.022 0.000 1.080 10 V CA 2.649 64.956 62.300 0.012 0.000 1.083 10 V CB -0.564 31.265 31.823 0.009 0.000 0.665 10 V HN 0.524 nan 8.190 nan 0.000 0.461 11 L N -1.420 119.764 121.223 -0.064 0.000 2.095 11 L HA -0.032 4.306 4.340 -0.002 0.000 0.204 11 L C 2.239 178.998 176.870 -0.186 0.000 1.080 11 L CA 1.618 56.398 54.840 -0.100 0.000 0.759 11 L CB -1.348 40.655 42.059 -0.093 0.000 0.914 11 L HN 0.279 nan 8.230 nan 0.000 0.439 12 L N -0.380 120.647 121.223 -0.328 0.000 2.093 12 L HA -0.152 4.186 4.340 -0.002 0.000 0.208 12 L C 2.726 179.379 176.870 -0.362 0.000 1.085 12 L CA 1.307 55.722 54.840 -0.709 0.000 0.755 12 L CB -0.812 40.336 42.059 -1.518 0.000 0.904 12 L HN 0.236 nan 8.230 nan 0.000 0.435 13 A N 0.327 123.133 122.820 -0.023 0.000 1.873 13 A HA -0.177 4.141 4.320 -0.002 0.000 0.215 13 A C 2.190 179.826 177.584 0.087 0.000 1.186 13 A CA 1.246 53.396 52.037 0.188 0.000 0.616 13 A CB -0.514 18.598 19.000 0.186 0.000 0.823 13 A HN 0.215 nan 8.150 nan 0.000 0.442 14 I N -0.871 119.710 120.570 0.019 0.000 2.069 14 I HA -0.257 3.912 4.170 -0.002 0.000 0.237 14 I C 2.442 178.562 176.117 0.005 0.000 1.053 14 I CA 1.655 62.959 61.300 0.006 0.000 1.311 14 I CB -0.324 37.666 38.000 -0.018 0.000 1.030 14 I HN 0.170 nan 8.210 nan 0.000 0.398 15 V N 0.103 119.995 119.914 -0.036 0.000 2.317 15 V HA -0.399 3.719 4.120 -0.002 0.000 0.251 15 V C 2.459 178.596 176.094 0.071 0.000 1.065 15 V CA 2.769 65.055 62.300 -0.025 0.000 1.049 15 V CB -0.580 31.189 31.823 -0.090 0.000 0.651 15 V HN 0.568 nan 8.190 nan 0.000 0.450 16 T N 0.087 114.707 114.554 0.109 0.000 2.708 16 T HA -0.116 4.232 4.350 -0.002 0.000 0.266 16 T C 1.769 176.594 174.700 0.208 0.000 1.037 16 T CA 1.322 63.574 62.100 0.253 0.000 1.146 16 T CB -0.263 68.843 68.868 0.397 0.000 0.865 16 T HN 0.191 nan 8.240 nan 0.000 0.435 17 L N 0.424 121.731 121.223 0.139 0.000 2.191 17 L HA 0.024 4.363 4.340 -0.002 0.000 0.212 17 L C 2.128 179.031 176.870 0.056 0.000 1.103 17 L CA 1.094 55.990 54.840 0.094 0.000 0.769 17 L CB -1.265 40.834 42.059 0.067 0.000 0.908 17 L HN 0.222 nan 8.230 nan 0.000 0.438 18 I N -0.308 120.290 120.570 0.047 0.000 2.110 18 I HA -0.263 3.906 4.170 -0.002 0.000 0.236 18 I C 2.712 178.822 176.117 -0.012 0.000 1.068 18 I CA 1.737 63.044 61.300 0.012 0.000 1.333 18 I CB -0.736 37.265 38.000 0.003 0.000 1.054 18 I HN 0.327 nan 8.210 nan 0.000 0.402 19 S N -0.497 115.215 115.700 0.021 0.000 2.419 19 S HA -0.178 4.291 4.470 -0.002 0.000 0.235 19 S C 2.111 176.623 174.600 -0.146 0.000 1.019 19 S CA 1.404 59.568 58.200 -0.060 0.000 0.982 19 S CB -1.252 62.001 63.200 0.087 0.000 0.789 19 S HN 0.286 nan 8.310 nan 0.000 0.490 20 V N 0.625 120.549 119.914 0.016 0.000 2.453 20 V HA -0.046 4.072 4.120 -0.002 0.000 0.247 20 V C 2.423 178.472 176.094 -0.075 0.000 1.048 20 V CA 1.525 63.834 62.300 0.014 0.000 1.049 20 V CB -0.199 31.691 31.823 0.113 0.000 0.672 20 V HN 0.501 nan 8.190 nan 0.000 0.457 21 V N 0.379 120.250 119.914 -0.071 0.000 2.323 21 V HA -0.275 3.844 4.120 -0.002 0.000 0.244 21 V C 2.511 178.513 176.094 -0.153 0.000 1.041 21 V CA 2.492 64.742 62.300 -0.084 0.000 1.025 21 V CB -0.384 31.407 31.823 -0.054 0.000 0.656 21 V HN 0.848 nan 8.190 nan 0.000 0.451 22 Q N -0.184 119.479 119.800 -0.229 0.000 2.226 22 Q HA -0.246 4.092 4.340 -0.002 0.000 0.204 22 Q C 1.749 177.268 176.000 -0.800 0.000 0.975 22 Q CA 2.450 57.999 55.803 -0.422 0.000 0.866 22 Q CB -0.410 28.077 28.738 -0.419 0.000 0.915 22 Q HN 0.680 nan 8.270 nan 0.000 0.440 23 N N 0.326 118.679 118.700 -0.577 0.000 2.106 23 N HA -0.067 4.671 4.740 -0.002 0.000 0.188 23 N C 1.719 177.038 175.510 -0.319 0.000 1.029 23 N CA 1.606 54.342 53.050 -0.524 0.000 0.848 23 N CB -0.536 37.695 38.487 -0.428 0.000 1.007 23 N HN 0.462 nan 8.380 nan 0.000 0.423 24 G N -0.473 108.219 108.800 -0.180 0.000 2.470 24 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.220 24 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.220 24 G C 1.231 176.147 174.900 0.027 0.000 1.121 24 G CA 0.392 45.459 45.100 -0.055 0.000 0.766 24 G HN 0.326 nan 8.290 nan 0.000 0.553 25 F N 1.203 121.033 119.950 -0.200 0.000 2.149 25 F HA 0.189 4.715 4.527 -0.003 0.000 0.294 25 F C 2.078 177.934 175.800 0.094 0.000 1.095 25 F CA -0.071 57.883 58.000 -0.076 0.000 1.276 25 F CB -0.593 38.311 39.000 -0.161 0.000 1.023 25 F HN 0.086 nan 8.300 nan 0.000 0.480 26 F N 1.420 120.907 119.950 -0.771 0.000 2.192 26 F HA -0.071 4.454 4.527 -0.003 0.000 0.301 26 F C 2.659 178.207 175.800 -0.419 0.000 1.079 26 F CA 0.776 58.123 58.000 -1.089 0.000 1.303 26 F CB -1.944 36.242 39.000 -1.357 0.000 1.024 26 F HN 0.161 nan 8.300 nan 0.000 0.494 27 A N -1.461 121.335 122.820 -0.041 0.000 2.206 27 A HA -0.111 4.207 4.320 -0.002 0.000 0.211 27 A C 1.846 179.491 177.584 0.100 0.000 1.158 27 A CA 1.218 53.279 52.037 0.040 0.000 0.761 27 A CB -1.095 17.924 19.000 0.031 0.000 0.801 27 A HN 0.540 nan 8.150 nan 0.000 0.473 28 H N -1.186 117.912 119.070 0.048 0.000 2.418 28 H HA 0.189 4.743 4.556 -0.003 0.000 0.300 28 H C 1.539 176.910 175.328 0.072 0.000 1.041 28 H CA 1.155 57.248 56.048 0.076 0.000 1.364 28 H CB 0.061 29.909 29.762 0.143 0.000 1.439 28 H HN 0.058 nan 8.280 nan 0.000 0.540 29 K N 0.590 120.968 120.400 -0.038 0.000 2.574 29 K HA 0.019 4.337 4.320 -0.002 0.000 0.193 29 K C 1.570 178.175 176.600 0.009 0.000 1.035 29 K CA 0.394 56.668 56.287 -0.021 0.000 0.982 29 K CB -0.397 32.226 32.500 0.204 0.000 0.795 29 K HN 0.317 nan 8.250 nan 0.000 0.491 30 V N -0.388 119.538 119.914 0.019 0.000 2.992 30 V HA -0.047 4.072 4.120 -0.002 0.000 0.250 30 V C 1.825 177.953 176.094 0.057 0.000 1.090 30 V CA 0.883 63.219 62.300 0.060 0.000 1.101 30 V CB 0.231 32.125 31.823 0.117 0.000 0.743 30 V HN 0.138 nan 8.190 nan 0.000 0.468 31 E N -0.293 119.916 120.200 0.014 0.000 2.112 31 E HA -0.127 4.221 4.350 -0.002 0.000 0.190 31 E C 2.059 178.732 176.600 0.122 0.000 0.979 31 E CA 1.254 57.687 56.400 0.056 0.000 0.814 31 E CB -0.309 29.416 29.700 0.042 0.000 0.762 31 E HN 0.705 nan 8.360 nan 0.000 0.460 32 H N -0.745 118.270 119.070 -0.091 0.000 2.387 32 H HA -0.090 4.464 4.556 -0.002 0.000 0.299 32 H C 1.228 176.570 175.328 0.024 0.000 1.099 32 H CA 1.051 57.068 56.048 -0.052 0.000 1.315 32 H CB 0.475 30.177 29.762 -0.100 0.000 1.380 32 H HN 0.038 nan 8.280 nan 0.000 0.513 33 E N -0.273 120.039 120.200 0.188 0.000 2.299 33 E HA -0.057 4.292 4.350 -0.002 0.000 0.193 33 E C 2.068 178.869 176.600 0.336 0.000 0.998 33 E CA 0.268 56.803 56.400 0.225 0.000 0.851 33 E CB 0.131 29.973 29.700 0.236 0.000 0.795 33 E HN 0.144 nan 8.360 nan 0.000 0.492 34 S N -0.412 115.475 115.700 0.311 0.000 2.528 34 S HA 0.047 4.515 4.470 -0.002 0.000 0.219 34 S C 1.467 176.126 174.600 0.098 0.000 0.985 34 S CA 0.113 58.482 58.200 0.281 0.000 0.914 34 S CB 0.142 63.497 63.200 0.260 0.000 0.776 34 S HN -0.026 nan 8.310 nan 0.000 0.526 35 R N 1.135 121.686 120.500 0.086 0.000 2.087 35 R HA 0.139 4.478 4.340 -0.002 0.000 0.216 35 R C 2.661 178.956 176.300 -0.007 0.000 1.114 35 R CA 1.765 57.887 56.100 0.037 0.000 1.002 35 R CB -1.926 28.406 30.300 0.054 0.000 0.903 35 R HN 0.613 nan 8.270 nan 0.000 0.445 36 T N -0.725 113.820 114.554 -0.016 0.000 2.881 36 T HA -0.053 4.296 4.350 -0.002 0.000 0.270 36 T C 0.733 175.401 174.700 -0.054 0.000 1.068 36 T CA 0.918 62.993 62.100 -0.042 0.000 1.131 36 T CB 0.065 68.906 68.868 -0.045 0.000 0.871 36 T HN -0.025 nan 8.240 nan 0.000 0.479 37 Q N 1.489 121.246 119.800 -0.072 0.000 2.719 37 Q HA 0.356 4.694 4.340 -0.002 0.000 0.376 37 Q C -0.824 175.065 176.000 -0.186 0.000 0.856 37 Q CA -0.389 55.328 55.803 -0.144 0.000 1.038 37 Q CB 0.144 28.753 28.738 -0.214 0.000 1.418 37 Q HN 0.464 nan 8.270 nan 0.000 0.395 38 N N 1.520 120.156 118.700 -0.106 0.000 2.294 38 N HA 0.143 4.881 4.740 -0.002 0.000 0.263 38 N C 0.225 175.667 175.510 -0.113 0.000 1.281 38 N CA 1.375 54.375 53.050 -0.084 0.000 0.846 38 N CB 0.541 39.003 38.487 -0.042 0.000 1.061 38 N HN 0.574 nan 8.380 nan 0.000 0.478 39 G N 1.872 110.612 108.800 -0.100 0.000 2.414 39 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.213 39 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.213 39 G C 0.253 175.108 174.900 -0.075 0.000 1.444 39 G CA -0.777 44.269 45.100 -0.089 0.000 1.076 39 G HN 0.577 nan 8.290 nan 0.000 0.638 40 R N 1.505 122.013 120.500 0.015 0.000 2.416 40 R HA 0.037 4.376 4.340 -0.002 0.000 0.205 40 R C 1.603 178.012 176.300 0.182 0.000 1.150 40 R CA 0.916 57.074 56.100 0.097 0.000 1.139 40 R CB -0.634 29.708 30.300 0.071 0.000 0.861 40 R HN 0.608 nan 8.270 nan 0.000 0.480 41 S N 1.757 117.497 115.700 0.066 0.000 3.230 41 S HA -0.104 4.364 4.470 -0.002 0.000 0.255 41 S C 0.032 174.783 174.600 0.253 0.000 0.918 41 S CA -0.032 58.205 58.200 0.061 0.000 1.651 41 S CB -1.350 61.788 63.200 -0.104 0.000 1.500 41 S HN 0.390 nan 8.310 nan 0.000 0.608 42 F N 2.020 122.052 119.950 0.136 0.000 2.385 42 F HA 0.567 5.093 4.527 -0.003 0.000 0.336 42 F C 0.102 175.971 175.800 0.115 0.000 1.100 42 F CA -0.706 57.370 58.000 0.127 0.000 1.116 42 F CB 0.801 39.795 39.000 -0.010 0.000 1.166 42 F HN 0.473 nan 8.300 nan 0.000 0.511 43 Q N 5.438 125.026 119.800 -0.353 0.000 2.058 43 Q HA -0.184 4.154 4.340 -0.002 0.000 0.261 43 Q C 0.143 176.036 176.000 -0.178 0.000 0.798 43 Q CA 0.422 55.965 55.803 -0.433 0.000 0.445 43 Q CB -0.431 27.764 28.738 -0.905 0.000 0.519 43 Q HN 1.248 nan 8.270 nan 0.000 0.320 44 R N 0.815 121.271 120.500 -0.073 0.000 3.868 44 R HA -0.264 4.074 4.340 -0.002 0.000 0.286 44 R C -0.467 175.822 176.300 -0.017 0.000 1.220 44 R CA 2.374 58.453 56.100 -0.035 0.000 0.828 44 R CB -1.780 28.489 30.300 -0.051 0.000 1.185 44 R HN 1.091 nan 8.270 nan 0.000 0.527 45 T N -4.343 110.216 114.554 0.007 0.000 2.864 45 T HA 0.679 5.028 4.350 -0.002 0.000 0.299 45 T C 0.127 174.876 174.700 0.082 0.000 1.166 45 T CA 0.350 62.456 62.100 0.010 0.000 1.007 45 T CB 2.436 71.280 68.868 -0.039 0.000 1.219 45 T HN 0.793 nan 8.240 nan 0.000 0.506 46 G N 0.979 109.761 108.800 -0.029 0.000 2.612 46 G HA2 0.245 4.203 3.960 -0.002 0.000 0.686 46 G HA3 0.245 4.203 3.960 -0.002 0.000 0.686 46 G C -0.114 174.778 174.900 -0.013 0.000 1.274 46 G CA -0.318 44.668 45.100 -0.190 0.000 0.849 46 G HN 1.500 nan 8.290 nan 0.000 0.595 47 T N 0.029 114.544 114.554 -0.065 0.000 2.506 47 T HA 0.161 4.509 4.350 -0.002 0.000 0.377 47 T C 1.715 176.476 174.700 0.101 0.000 1.058 47 T CA 0.524 62.643 62.100 0.031 0.000 1.051 47 T CB 0.311 69.203 68.868 0.040 0.000 1.032 47 T HN 0.710 nan 8.240 nan 0.000 0.541 48 L N -0.165 121.087 121.223 0.048 0.000 2.590 48 L HA 0.230 4.569 4.340 -0.002 0.000 0.227 48 L C 2.389 179.257 176.870 -0.003 0.000 1.099 48 L CA 0.766 55.618 54.840 0.020 0.000 0.872 48 L CB -0.915 41.140 42.059 -0.006 0.000 1.088 48 L HN 0.879 nan 8.230 nan 0.000 0.479 49 A N -0.722 122.116 122.820 0.030 0.000 1.956 49 A HA -0.118 4.200 4.320 -0.002 0.000 0.212 49 A C 1.929 179.544 177.584 0.052 0.000 1.188 49 A CA 0.309 52.348 52.037 0.004 0.000 0.675 49 A CB -0.330 18.677 19.000 0.012 0.000 0.845 49 A HN 0.374 nan 8.150 nan 0.000 0.455 50 F N 0.577 120.498 119.950 -0.049 0.000 2.416 50 F HA 0.124 4.650 4.527 -0.003 0.000 0.296 50 F C 1.814 177.619 175.800 0.008 0.000 1.099 50 F CA 1.464 59.454 58.000 -0.017 0.000 1.427 50 F CB 0.148 39.141 39.000 -0.010 0.000 1.079 50 F HN 0.287 nan 8.300 nan 0.000 0.536 51 E N 0.431 120.752 120.200 0.202 0.000 2.299 51 E HA -0.097 4.252 4.350 -0.002 0.000 0.193 51 E C 2.258 178.797 176.600 -0.101 0.000 0.998 51 E CA 0.306 56.738 56.400 0.053 0.000 0.851 51 E CB -0.038 29.760 29.700 0.164 0.000 0.795 51 E HN 0.390 nan 8.360 nan 0.000 0.492 52 R N -0.594 119.805 120.500 -0.169 0.000 2.127 52 R HA 0.025 4.364 4.340 -0.002 0.000 0.217 52 R C 1.947 177.924 176.300 -0.539 0.000 1.074 52 R CA 0.621 56.483 56.100 -0.398 0.000 0.991 52 R CB 0.238 30.313 30.300 -0.375 0.000 0.895 52 R HN 0.094 nan 8.270 nan 0.000 0.450 53 V N -0.369 119.338 119.914 -0.345 0.000 2.379 53 V HA -0.172 3.946 4.120 -0.002 0.000 0.243 53 V C 1.603 177.593 176.094 -0.172 0.000 1.035 53 V CA 1.216 63.329 62.300 -0.311 0.000 1.035 53 V CB -0.396 31.315 31.823 -0.188 0.000 0.673 53 V HN 0.334 nan 8.190 nan 0.000 0.457 54 Y N 1.263 121.369 120.300 -0.323 0.000 2.384 54 Y HA -0.225 4.323 4.550 -0.003 0.000 0.289 54 Y C 2.446 178.276 175.900 -0.116 0.000 1.152 54 Y CA 2.061 60.004 58.100 -0.261 0.000 1.258 54 Y CB -0.510 37.677 38.460 -0.455 0.000 0.979 54 Y HN 0.250 nan 8.280 nan 0.000 0.549 55 T N -0.170 114.281 114.554 -0.173 0.000 2.770 55 T HA -0.060 4.288 4.350 -0.002 0.000 0.258 55 T C 2.187 176.923 174.700 0.059 0.000 1.039 55 T CA 1.312 63.372 62.100 -0.066 0.000 1.143 55 T CB -0.704 68.195 68.868 0.051 0.000 0.866 55 T HN 0.397 nan 8.240 nan 0.000 0.428 56 A N 2.002 124.825 122.820 0.006 0.000 1.917 56 A HA -0.215 4.103 4.320 -0.002 0.000 0.219 56 A C 2.164 179.796 177.584 0.080 0.000 1.182 56 A CA 2.036 54.136 52.037 0.105 0.000 0.633 56 A CB -0.993 17.783 19.000 -0.374 0.000 0.819 56 A HN 0.609 nan 8.150 nan 0.000 0.448 57 N N -1.081 117.684 118.700 0.109 0.000 2.022 57 N HA -0.211 4.528 4.740 -0.002 0.000 0.194 57 N C 1.518 176.973 175.510 -0.092 0.000 1.057 57 N CA 1.527 54.582 53.050 0.008 0.000 0.849 57 N CB -0.169 38.315 38.487 -0.005 0.000 1.044 57 N HN 0.405 nan 8.380 nan 0.000 0.424 58 Q N 0.780 120.424 119.800 -0.260 0.000 2.425 58 Q HA 0.042 4.380 4.340 -0.002 0.000 0.213 58 Q C -0.146 175.860 176.000 0.010 0.000 0.950 58 Q CA 0.634 56.307 55.803 -0.218 0.000 0.979 58 Q CB -0.272 28.165 28.738 -0.501 0.000 0.997 58 Q HN 0.337 nan 8.270 nan 0.000 0.509 59 N N -2.678 116.074 118.700 0.085 0.000 2.297 59 N HA 0.074 4.812 4.740 -0.002 0.000 0.208 59 N C 0.292 175.939 175.510 0.228 0.000 1.176 59 N CA 0.173 53.351 53.050 0.215 0.000 0.882 59 N CB 0.064 38.695 38.487 0.239 0.000 1.134 59 N HN 0.215 nan 8.380 nan 0.000 0.489 60 C N -0.445 118.976 119.300 0.201 0.000 2.551 60 C HA 0.284 4.742 4.460 -0.002 0.000 0.277 60 C C 2.298 177.436 174.990 0.247 0.000 1.349 60 C CA 0.075 59.300 59.018 0.345 0.000 1.750 60 C CB -0.285 27.581 27.740 0.211 0.000 2.058 60 C HN 0.122 nan 8.230 nan 0.000 0.518 61 V N 1.669 121.672 119.914 0.148 0.000 3.461 61 V HA -0.050 4.069 4.120 -0.002 0.000 0.267 61 V C 1.263 177.462 176.094 0.175 0.000 1.186 61 V CA 1.781 64.169 62.300 0.147 0.000 1.154 61 V CB -0.479 31.398 31.823 0.090 0.000 0.802 61 V HN 0.552 nan 8.190 nan 0.000 0.474 62 D N 0.227 120.730 120.400 0.172 0.000 2.327 62 D HA 0.099 4.738 4.640 -0.002 0.000 0.205 62 D C 1.971 178.368 176.300 0.162 0.000 0.989 62 D CA 1.070 55.161 54.000 0.152 0.000 0.873 62 D CB 0.084 40.971 40.800 0.144 0.000 0.955 62 D HN 0.449 nan 8.370 nan 0.000 0.515 63 A N -0.133 122.823 122.820 0.227 0.000 2.030 63 A HA -0.062 4.257 4.320 -0.002 0.000 0.215 63 A C 1.868 179.626 177.584 0.290 0.000 1.164 63 A CA 0.164 52.357 52.037 0.260 0.000 0.697 63 A CB -0.579 18.653 19.000 0.387 0.000 0.827 63 A HN 0.100 nan 8.150 nan 0.000 0.457 64 Y N 1.926 122.296 120.300 0.117 0.000 2.014 64 Y HA -0.187 4.362 4.550 -0.002 0.000 0.272 64 Y C -0.426 175.587 175.900 0.189 0.000 1.164 64 Y CA 2.202 60.363 58.100 0.102 0.000 1.114 64 Y CB -1.495 37.015 38.460 0.085 0.000 0.961 64 Y HN 0.271 nan 8.280 nan 0.000 0.489 65 P HA -0.171 nan 4.420 nan 0.000 0.212 65 P C 1.392 178.710 177.300 0.029 0.000 1.178 65 P CA 3.010 66.112 63.100 0.003 0.000 0.915 65 P CB -0.564 31.155 31.700 0.032 0.000 0.788 66 T N -1.638 112.958 114.554 0.071 0.000 3.077 66 T HA -0.114 4.234 4.350 -0.002 0.000 0.269 66 T C 1.425 176.153 174.700 0.047 0.000 1.146 66 T CA 0.841 62.971 62.100 0.050 0.000 1.091 66 T CB -0.952 67.948 68.868 0.054 0.000 0.892 66 T HN 0.225 nan 8.240 nan 0.000 0.533 67 F N 0.650 120.516 119.950 -0.139 0.000 2.343 67 F HA 0.294 4.820 4.527 -0.002 0.000 0.286 67 F C 1.735 177.397 175.800 -0.230 0.000 1.057 67 F CA -0.129 57.686 58.000 -0.308 0.000 1.365 67 F CB -0.386 38.249 39.000 -0.608 0.000 1.114 67 F HN -0.095 nan 8.300 nan 0.000 0.545 68 L N 1.644 122.779 121.223 -0.147 0.000 2.081 68 L HA -0.118 4.220 4.340 -0.002 0.000 0.212 68 L C 2.608 179.398 176.870 -0.133 0.000 1.080 68 L CA 1.797 56.496 54.840 -0.235 0.000 0.754 68 L CB -1.862 40.115 42.059 -0.136 0.000 0.893 68 L HN 0.410 nan 8.230 nan 0.000 0.433 69 A N -0.343 122.401 122.820 -0.127 0.000 1.837 69 A HA -0.253 4.066 4.320 -0.002 0.000 0.216 69 A C 2.313 179.833 177.584 -0.106 0.000 1.210 69 A CA 3.179 55.166 52.037 -0.083 0.000 0.632 69 A CB -1.442 17.525 19.000 -0.056 0.000 0.843 69 A HN 0.405 nan 8.150 nan 0.000 0.448 70 V N -1.141 118.679 119.914 -0.157 0.000 2.546 70 V HA -0.227 3.892 4.120 -0.002 0.000 0.254 70 V C 2.132 178.037 176.094 -0.316 0.000 1.076 70 V CA 2.196 64.382 62.300 -0.191 0.000 1.087 70 V CB -0.911 30.831 31.823 -0.135 0.000 0.674 70 V HN 0.540 nan 8.190 nan 0.000 0.470 71 L N -1.469 119.469 121.223 -0.475 0.000 2.046 71 L HA -0.113 4.225 4.340 -0.002 0.000 0.208 71 L C 2.308 178.860 176.870 -0.529 0.000 1.077 71 L CA 2.647 57.103 54.840 -0.639 0.000 0.747 71 L CB -0.240 41.243 42.059 -0.960 0.000 0.896 71 L HN 0.529 nan 8.230 nan 0.000 0.432 72 W N -0.818 120.295 121.300 -0.312 0.000 2.580 72 W HA 0.057 4.716 4.660 -0.003 0.000 0.287 72 W C 2.785 179.179 176.519 -0.208 0.000 1.175 72 W CA 0.586 57.796 57.345 -0.226 0.000 1.409 72 W CB -0.719 28.623 29.460 -0.196 0.000 1.101 72 W HN -0.062 nan 8.180 nan 0.000 0.558 73 S N 0.643 116.350 115.700 0.012 0.000 2.387 73 S HA -0.212 4.256 4.470 -0.002 0.000 0.230 73 S C 1.810 176.322 174.600 -0.146 0.000 1.035 73 S CA 1.658 59.808 58.200 -0.084 0.000 1.014 73 S CB -0.694 62.430 63.200 -0.126 0.000 0.836 73 S HN 0.250 nan 8.310 nan 0.000 0.466 74 A N 0.309 123.009 122.820 -0.199 0.000 2.251 74 A HA 0.464 4.783 4.320 -0.002 0.000 0.209 74 A C 1.882 179.334 177.584 -0.220 0.000 1.187 74 A CA 0.737 52.627 52.037 -0.244 0.000 0.823 74 A CB -0.338 18.457 19.000 -0.342 0.000 0.846 74 A HN 0.490 nan 8.150 nan 0.000 0.486 75 G N -0.964 107.720 108.800 -0.194 0.000 2.608 75 G HA2 0.247 4.205 3.960 -0.002 0.000 0.210 75 G HA3 0.247 4.205 3.960 -0.002 0.000 0.210 75 G C 1.126 175.967 174.900 -0.097 0.000 1.139 75 G CA 0.404 45.388 45.100 -0.194 0.000 0.812 75 G HN 0.269 nan 8.290 nan 0.000 0.529 76 L N 0.059 121.253 121.223 -0.049 0.000 2.347 76 L HA 0.352 4.691 4.340 -0.002 0.000 0.196 76 L C 2.138 178.974 176.870 -0.056 0.000 1.072 76 L CA 0.516 55.340 54.840 -0.026 0.000 0.817 76 L CB -1.502 40.562 42.059 0.007 0.000 1.029 76 L HN 0.046 nan 8.230 nan 0.000 0.478 77 L N -0.417 120.757 121.223 -0.082 0.000 2.700 77 L HA -0.041 4.298 4.340 -0.002 0.000 0.240 77 L C 0.418 177.238 176.870 -0.084 0.000 1.162 77 L CA 0.558 55.339 54.840 -0.098 0.000 0.874 77 L CB -0.839 41.137 42.059 -0.138 0.000 1.001 77 L HN 0.407 nan 8.230 nan 0.000 0.447 78 C N -0.656 118.597 119.300 -0.078 0.000 3.232 78 C HA 0.294 4.752 4.460 -0.002 0.000 0.452 78 C C -0.010 174.938 174.990 -0.070 0.000 0.920 78 C CA -0.967 58.011 59.018 -0.066 0.000 1.154 78 C CB -0.121 27.571 27.740 -0.081 0.000 1.597 78 C HN 0.537 nan 8.230 nan 0.000 0.649 79 S N 4.177 119.851 115.700 -0.042 0.000 4.657 79 S HA -0.252 4.216 4.470 -0.002 0.000 0.552 79 S C 0.704 175.266 174.600 -0.063 0.000 0.907 79 S CA 1.458 59.635 58.200 -0.037 0.000 1.210 79 S CB 0.049 63.241 63.200 -0.013 0.000 2.295 79 S HN 1.310 nan 8.310 nan 0.000 0.323 80 Q N 2.495 122.257 119.800 -0.062 0.000 2.472 80 Q HA -0.030 4.309 4.340 -0.002 0.000 0.208 80 Q C 1.640 177.592 176.000 -0.080 0.000 0.958 80 Q CA 1.184 56.931 55.803 -0.094 0.000 0.932 80 Q CB -0.019 28.673 28.738 -0.078 0.000 1.007 80 Q HN 1.000 nan 8.270 nan 0.000 0.508 81 V N -0.042 119.850 119.914 -0.036 0.000 2.326 81 V HA 0.042 4.161 4.120 -0.002 0.000 0.238 81 V C -1.145 174.975 176.094 0.042 0.000 1.038 81 V CA 0.686 62.988 62.300 0.003 0.000 1.032 81 V CB -0.999 30.832 31.823 0.013 0.000 0.675 81 V HN 0.190 nan 8.190 nan 0.000 0.467 82 P HA -0.071 nan 4.420 nan 0.000 0.215 82 P C 1.913 179.278 177.300 0.108 0.000 1.157 82 P CA 2.504 65.675 63.100 0.117 0.000 0.868 82 P CB -0.411 31.381 31.700 0.152 0.000 0.788 83 A N 0.207 123.000 122.820 -0.045 0.000 1.892 83 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 83 A C 2.364 179.852 177.584 -0.161 0.000 1.188 83 A CA 2.531 54.461 52.037 -0.179 0.000 0.631 83 A CB -1.687 17.163 19.000 -0.250 0.000 0.822 83 A HN 0.224 nan 8.150 nan 0.000 0.447 84 A N -1.796 120.948 122.820 -0.127 0.000 1.968 84 A HA 0.103 4.421 4.320 -0.002 0.000 0.217 84 A C 1.990 179.560 177.584 -0.024 0.000 1.169 84 A CA 1.456 53.410 52.037 -0.139 0.000 0.638 84 A CB -0.565 18.350 19.000 -0.142 0.000 0.812 84 A HN 0.657 nan 8.150 nan 0.000 0.446 85 F N 0.991 120.903 119.950 -0.063 0.000 2.074 85 F HA 0.079 4.604 4.527 -0.002 0.000 0.293 85 F C 2.536 178.339 175.800 0.004 0.000 1.116 85 F CA 1.039 59.023 58.000 -0.026 0.000 1.212 85 F CB -0.774 38.234 39.000 0.012 0.000 0.998 85 F HN 0.230 nan 8.300 nan 0.000 0.471 86 A N 0.531 123.674 122.820 0.539 0.000 1.927 86 A HA -0.194 4.124 4.320 -0.002 0.000 0.220 86 A C 2.448 180.167 177.584 0.226 0.000 1.185 86 A CA 2.021 54.334 52.037 0.460 0.000 0.639 86 A CB -1.943 17.325 19.000 0.447 0.000 0.820 86 A HN 0.573 nan 8.150 nan 0.000 0.451 87 G N -0.528 108.317 108.800 0.075 0.000 2.471 87 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.219 87 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.219 87 G C 1.413 176.377 174.900 0.107 0.000 1.125 87 G CA 0.940 46.091 45.100 0.085 0.000 0.775 87 G HN 0.521 nan 8.290 nan 0.000 0.548 88 L N -0.173 120.977 121.223 -0.123 0.000 2.044 88 L HA 0.120 4.459 4.340 -0.002 0.000 0.205 88 L C 2.446 178.978 176.870 -0.563 0.000 1.075 88 L CA 1.617 56.220 54.840 -0.395 0.000 0.747 88 L CB -0.819 40.851 42.059 -0.647 0.000 0.903 88 L HN 0.187 nan 8.230 nan 0.000 0.435 89 M N -0.995 118.371 119.600 -0.391 0.000 2.229 89 M HA -0.232 4.247 4.480 -0.002 0.000 0.264 89 M C 2.299 178.617 176.300 0.029 0.000 1.063 89 M CA 1.509 56.686 55.300 -0.205 0.000 1.114 89 M CB -0.829 31.829 32.600 0.096 0.000 1.387 89 M HN 0.314 nan 8.290 nan 0.000 0.420 90 Y N 1.223 121.521 120.300 -0.004 0.000 2.256 90 Y HA -0.228 4.321 4.550 -0.002 0.000 0.288 90 Y C 1.900 177.750 175.900 -0.084 0.000 1.155 90 Y CA 1.267 59.368 58.100 0.002 0.000 1.203 90 Y CB -0.019 38.530 38.460 0.149 0.000 0.980 90 Y HN 0.049 nan 8.280 nan 0.000 0.530 91 L N -1.093 120.162 121.223 0.054 0.000 2.376 91 L HA -0.128 4.210 4.340 -0.002 0.000 0.219 91 L C 1.738 178.751 176.870 0.238 0.000 1.133 91 L CA 1.185 56.047 54.840 0.036 0.000 0.816 91 L CB -1.425 40.611 42.059 -0.039 0.000 0.933 91 L HN 0.242 nan 8.230 nan 0.000 0.449 92 F N -1.014 118.963 119.950 0.045 0.000 2.262 92 F HA 0.033 4.558 4.527 -0.002 0.000 0.292 92 F C 2.398 178.258 175.800 0.100 0.000 1.081 92 F CA 0.379 58.422 58.000 0.071 0.000 1.355 92 F CB -1.075 37.954 39.000 0.049 0.000 1.069 92 F HN -0.170 nan 8.300 nan 0.000 0.506 93 V N 0.510 120.581 119.914 0.263 0.000 2.295 93 V HA -0.249 3.869 4.120 -0.002 0.000 0.246 93 V C 2.567 178.897 176.094 0.393 0.000 1.049 93 V CA 1.543 63.978 62.300 0.225 0.000 1.024 93 V CB -0.672 31.198 31.823 0.079 0.000 0.648 93 V HN 0.208 nan 8.190 nan 0.000 0.447 94 R N -0.264 120.426 120.500 0.315 0.000 2.103 94 R HA -0.228 4.111 4.340 -0.002 0.000 0.242 94 R C 2.416 179.038 176.300 0.537 0.000 1.142 94 R CA 1.783 58.260 56.100 0.627 0.000 0.960 94 R CB -0.459 30.018 30.300 0.295 0.000 0.858 94 R HN 0.443 nan 8.270 nan 0.000 0.439 95 Q N 1.143 121.229 119.800 0.477 0.000 2.016 95 Q HA -0.117 4.221 4.340 -0.002 0.000 0.200 95 Q C 1.562 177.744 176.000 0.303 0.000 0.978 95 Q CA 1.738 57.825 55.803 0.473 0.000 0.833 95 Q CB -0.051 28.920 28.738 0.388 0.000 0.895 95 Q HN -0.039 nan 8.270 nan 0.000 0.427 96 K N -0.815 119.730 120.400 0.242 0.000 2.439 96 K HA -0.058 4.260 4.320 -0.002 0.000 0.197 96 K C 1.553 178.247 176.600 0.157 0.000 1.041 96 K CA 0.549 56.932 56.287 0.161 0.000 0.970 96 K CB -0.366 32.210 32.500 0.127 0.000 0.773 96 K HN 0.299 nan 8.250 nan 0.000 0.479 97 Y N -0.825 119.488 120.300 0.022 0.000 2.301 97 Y HA 0.068 4.617 4.550 -0.002 0.000 0.295 97 Y C 1.606 177.420 175.900 -0.143 0.000 1.126 97 Y CA 0.248 58.266 58.100 -0.136 0.000 1.154 97 Y CB -0.511 37.713 38.460 -0.393 0.000 1.075 97 Y HN 0.026 nan 8.280 nan 0.000 0.534 98 F N -0.170 119.457 119.950 -0.539 0.000 2.546 98 F HA -0.003 4.523 4.527 -0.002 0.000 0.298 98 F C 1.753 177.284 175.800 -0.448 0.000 1.120 98 F CA 0.849 58.382 58.000 -0.779 0.000 1.456 98 F CB -0.257 37.998 39.000 -1.241 0.000 1.088 98 F HN -0.005 nan 8.300 nan 0.000 0.572 99 V N -0.564 119.200 119.914 -0.249 0.000 2.436 99 V HA 0.041 4.160 4.120 -0.002 0.000 0.240 99 V C 2.536 178.521 176.094 -0.182 0.000 1.040 99 V CA 1.663 63.856 62.300 -0.178 0.000 1.052 99 V CB -0.656 31.183 31.823 0.027 0.000 0.707 99 V HN 0.356 nan 8.190 nan 0.000 0.469 100 G N -1.585 107.161 108.800 -0.090 0.000 2.470 100 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.220 100 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.220 100 G C 1.115 175.999 174.900 -0.028 0.000 1.121 100 G CA 0.489 45.566 45.100 -0.038 0.000 0.766 100 G HN 0.534 nan 8.290 nan 0.000 0.553 101 Y N 0.545 120.650 120.300 -0.326 0.000 2.871 101 Y HA 0.515 5.064 4.550 -0.002 0.000 0.378 101 Y C 0.305 175.969 175.900 -0.394 0.000 1.069 101 Y CA -1.183 56.697 58.100 -0.366 0.000 1.662 101 Y CB -0.360 37.764 38.460 -0.560 0.000 1.561 101 Y HN -0.008 nan 8.280 nan 0.000 0.483 102 L N 0.532 121.562 121.223 -0.322 0.000 2.460 102 L HA 0.319 4.657 4.340 -0.002 0.000 0.275 102 L C 0.166 176.924 176.870 -0.185 0.000 1.448 102 L CA 0.070 54.704 54.840 -0.344 0.000 0.679 102 L CB 0.164 41.978 42.059 -0.409 0.000 0.945 102 L HN 0.423 nan 8.230 nan 0.000 0.517 103 G N -0.302 108.420 108.800 -0.130 0.000 2.933 103 G HA2 0.237 4.196 3.960 -0.002 0.000 0.203 103 G HA3 0.237 4.196 3.960 -0.002 0.000 0.203 103 G C -0.680 174.189 174.900 -0.051 0.000 1.170 103 G CA -0.069 44.987 45.100 -0.072 0.000 0.880 103 G HN 0.037 nan 8.290 nan 0.000 0.573 104 E N 1.275 121.459 120.200 -0.026 0.000 2.651 104 E HA 0.188 4.537 4.350 -0.002 0.000 0.213 104 E C 1.006 177.607 176.600 0.003 0.000 1.028 104 E CA -0.448 55.943 56.400 -0.014 0.000 1.183 104 E CB -0.324 29.369 29.700 -0.012 0.000 1.188 104 E HN 0.494 nan 8.360 nan 0.000 0.444 105 R N -0.618 119.892 120.500 0.017 0.000 3.358 105 R HA -0.190 4.149 4.340 -0.002 0.000 0.248 105 R C -0.794 175.517 176.300 0.019 0.000 0.981 105 R CA 1.176 57.297 56.100 0.035 0.000 0.662 105 R CB -3.406 26.924 30.300 0.049 0.000 1.037 105 R HN 0.141 nan 8.270 nan 0.000 0.460 106 T N 0.766 115.327 114.554 0.011 0.000 2.868 106 T HA 0.241 4.589 4.350 -0.002 0.000 0.292 106 T C 0.581 175.285 174.700 0.007 0.000 1.028 106 T CA -0.143 61.961 62.100 0.006 0.000 1.059 106 T CB 0.809 69.678 68.868 0.002 0.000 0.991 106 T HN 0.361 nan 8.240 nan 0.000 0.531 107 Q N 0.713 120.516 119.800 0.005 0.000 2.460 107 Q HA -0.186 4.152 4.340 -0.002 0.000 0.311 107 Q C 0.612 176.615 176.000 0.005 0.000 1.396 107 Q CA 1.151 56.956 55.803 0.005 0.000 0.838 107 Q CB -1.917 26.825 28.738 0.005 0.000 1.140 107 Q HN 0.942 nan 8.270 nan 0.000 0.415 108 S N -2.791 112.911 115.700 0.004 0.000 4.154 108 S HA -0.070 4.399 4.470 -0.002 0.000 0.625 108 S C -0.047 174.556 174.600 0.005 0.000 1.870 108 S CA 0.700 58.902 58.200 0.002 0.000 4.234 108 S CB -0.872 62.327 63.200 -0.002 0.000 0.204 108 S HN 1.366 nan 8.310 nan 0.000 0.466 109 T N 3.020 117.575 114.554 0.002 0.000 3.003 109 T HA 0.570 4.918 4.350 -0.002 0.000 0.354 109 T C -3.427 171.264 174.700 -0.015 0.000 1.651 109 T CA -0.751 61.352 62.100 0.005 0.000 1.103 109 T CB 1.378 70.246 68.868 0.001 0.000 1.450 109 T HN 0.444 nan 8.240 nan 0.000 0.484 110 P HA 0.527 nan 4.420 nan 0.000 0.279 110 P C -0.051 177.151 177.300 -0.163 0.000 1.239 110 P CA -0.148 62.897 63.100 -0.091 0.000 0.789 110 P CB 0.854 32.441 31.700 -0.189 0.000 0.933 111 G N 0.611 109.310 108.800 -0.168 0.000 2.400 111 G HA2 0.188 4.146 3.960 -0.002 0.000 0.333 111 G HA3 0.188 4.146 3.960 -0.002 0.000 0.333 111 G C 0.059 174.847 174.900 -0.187 0.000 1.143 111 G CA -0.405 44.601 45.100 -0.157 0.000 0.914 111 G HN 0.382 nan 8.290 nan 0.000 0.480 112 Y N 1.905 122.079 120.300 -0.211 0.000 2.298 112 Y HA -0.153 4.395 4.550 -0.003 0.000 0.287 112 Y C 1.897 177.671 175.900 -0.211 0.000 1.164 112 Y CA 0.295 58.299 58.100 -0.160 0.000 1.229 112 Y CB -0.650 37.764 38.460 -0.076 0.000 0.977 112 Y HN 0.454 nan 8.280 nan 0.000 0.538 113 I N -0.994 119.441 120.570 -0.225 0.000 2.941 113 I HA -0.183 3.985 4.170 -0.002 0.000 0.175 113 I C -0.182 175.734 176.117 -0.335 0.000 1.420 113 I CA 1.256 62.410 61.300 -0.245 0.000 0.737 113 I CB -0.238 37.664 38.000 -0.164 0.000 1.792 113 I HN 0.046 nan 8.210 nan 0.000 1.073 114 F N 0.138 119.882 119.950 -0.342 0.000 3.411 114 F HA 0.234 4.760 4.527 -0.002 0.000 0.313 114 F C 0.518 176.234 175.800 -0.141 0.000 0.922 114 F CA -0.418 57.376 58.000 -0.344 0.000 1.495 114 F CB 0.257 39.098 39.000 -0.266 0.000 1.738 114 F HN 0.764 nan 8.300 nan 0.000 0.855 115 G N 4.760 113.653 108.800 0.155 0.000 2.441 115 G HA2 -0.391 3.567 3.960 -0.002 0.000 0.298 115 G HA3 -0.391 3.567 3.960 -0.002 0.000 0.298 115 G C 0.889 175.879 174.900 0.151 0.000 0.949 115 G CA 1.084 46.250 45.100 0.110 0.000 1.072 115 G HN 0.779 nan 8.290 nan 0.000 0.512 116 K N -0.542 119.922 120.400 0.105 0.000 2.173 116 K HA -0.227 4.092 4.320 -0.002 0.000 0.207 116 K C 2.465 179.129 176.600 0.106 0.000 1.046 116 K CA 1.624 57.965 56.287 0.089 0.000 0.929 116 K CB -0.128 32.396 32.500 0.039 0.000 0.720 116 K HN 0.538 nan 8.250 nan 0.000 0.453 117 R N 1.433 122.000 120.500 0.112 0.000 2.080 117 R HA -0.132 4.206 4.340 -0.002 0.000 0.236 117 R C 2.147 178.572 176.300 0.207 0.000 1.137 117 R CA 1.516 57.694 56.100 0.130 0.000 0.943 117 R CB -0.287 30.077 30.300 0.107 0.000 0.846 117 R HN 0.143 nan 8.270 nan 0.000 0.431 118 I N 1.740 122.457 120.570 0.246 0.000 2.058 118 I HA -0.299 3.870 4.170 -0.002 0.000 0.235 118 I C 2.434 178.705 176.117 0.255 0.000 1.053 118 I CA 1.628 63.123 61.300 0.326 0.000 1.313 118 I CB -0.627 37.607 38.000 0.391 0.000 1.039 118 I HN 0.382 nan 8.210 nan 0.000 0.396 119 I N 0.326 121.022 120.570 0.209 0.000 2.335 119 I HA -0.283 3.886 4.170 -0.002 0.000 0.251 119 I C 2.450 178.628 176.117 0.101 0.000 1.129 119 I CA 1.653 63.008 61.300 0.092 0.000 1.402 119 I CB -1.813 36.234 38.000 0.079 0.000 1.069 119 I HN 0.285 nan 8.210 nan 0.000 0.424 120 L N 1.051 122.347 121.223 0.122 0.000 1.989 120 L HA -0.253 4.086 4.340 -0.002 0.000 0.211 120 L C 2.701 179.704 176.870 0.222 0.000 1.071 120 L CA 2.452 57.359 54.840 0.111 0.000 0.749 120 L CB -1.108 41.009 42.059 0.096 0.000 0.890 120 L HN 0.318 nan 8.230 nan 0.000 0.431 121 F N 0.632 120.637 119.950 0.091 0.000 2.069 121 F HA -0.247 4.278 4.527 -0.003 0.000 0.298 121 F C 2.254 178.096 175.800 0.070 0.000 1.113 121 F CA 1.428 59.474 58.000 0.077 0.000 1.214 121 F CB -0.862 38.173 39.000 0.058 0.000 0.978 121 F HN 0.061 nan 8.300 nan 0.000 0.474 122 L N -0.043 120.896 121.223 -0.473 0.000 2.079 122 L HA -0.223 4.115 4.340 -0.002 0.000 0.210 122 L C 2.402 179.096 176.870 -0.294 0.000 1.081 122 L CA 1.740 56.222 54.840 -0.597 0.000 0.752 122 L CB -1.923 39.903 42.059 -0.389 0.000 0.896 122 L HN 0.374 nan 8.230 nan 0.000 0.433 123 F N -1.065 118.750 119.950 -0.225 0.000 2.333 123 F HA -0.182 4.344 4.527 -0.002 0.000 0.300 123 F C 1.880 177.609 175.800 -0.117 0.000 1.083 123 F CA 0.912 58.825 58.000 -0.145 0.000 1.395 123 F CB 0.036 38.986 39.000 -0.083 0.000 1.056 123 F HN 0.025 nan 8.300 nan 0.000 0.529 124 L N -0.215 121.034 121.223 0.044 0.000 2.341 124 L HA -0.000 4.338 4.340 -0.002 0.000 0.214 124 L C 2.105 178.917 176.870 -0.097 0.000 1.115 124 L CA 1.043 55.896 54.840 0.021 0.000 0.820 124 L CB -0.752 41.420 42.059 0.188 0.000 0.944 124 L HN 0.198 nan 8.230 nan 0.000 0.452 125 M N -2.109 117.368 119.600 -0.205 0.000 2.236 125 M HA -0.079 4.400 4.480 -0.002 0.000 0.266 125 M C 2.301 178.479 176.300 -0.204 0.000 1.070 125 M CA 0.888 56.075 55.300 -0.188 0.000 1.137 125 M CB -0.391 32.031 32.600 -0.296 0.000 1.378 125 M HN 0.107 nan 8.290 nan 0.000 0.426 126 S N 0.628 116.153 115.700 -0.291 0.000 2.356 126 S HA -0.120 4.349 4.470 -0.002 0.000 0.223 126 S C 1.841 176.237 174.600 -0.340 0.000 1.032 126 S CA 1.341 59.351 58.200 -0.317 0.000 1.005 126 S CB -0.364 62.598 63.200 -0.396 0.000 0.867 126 S HN 0.382 nan 8.310 nan 0.000 0.449 127 V N 1.420 121.061 119.914 -0.455 0.000 3.141 127 V HA 0.047 4.166 4.120 -0.002 0.000 0.265 127 V C 1.905 177.910 176.094 -0.150 0.000 1.126 127 V CA 1.205 63.284 62.300 -0.368 0.000 1.141 127 V CB -0.728 30.825 31.823 -0.450 0.000 0.743 127 V HN 0.440 nan 8.190 nan 0.000 0.492 128 A N 0.510 123.268 122.820 -0.104 0.000 1.823 128 A HA 0.095 4.413 4.320 -0.002 0.000 0.214 128 A C 2.400 180.035 177.584 0.085 0.000 1.225 128 A CA 1.459 53.514 52.037 0.030 0.000 0.604 128 A CB -1.656 17.353 19.000 0.014 0.000 0.878 128 A HN 0.588 nan 8.150 nan 0.000 0.450 129 G N -0.283 108.513 108.800 -0.007 0.000 2.469 129 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.220 129 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.220 129 G C 1.470 176.345 174.900 -0.042 0.000 1.136 129 G CA 1.072 46.159 45.100 -0.020 0.000 0.759 129 G HN 0.370 nan 8.290 nan 0.000 0.562 130 I N 0.322 120.829 120.570 -0.106 0.000 2.248 130 I HA -0.162 4.007 4.170 -0.002 0.000 0.248 130 I C 2.415 178.404 176.117 -0.213 0.000 1.107 130 I CA 1.603 62.786 61.300 -0.195 0.000 1.373 130 I CB -0.460 37.390 38.000 -0.250 0.000 1.055 130 I HN 0.343 nan 8.210 nan 0.000 0.418 131 F N 2.411 122.217 119.950 -0.240 0.000 2.123 131 F HA -0.150 4.376 4.527 -0.003 0.000 0.289 131 F C 2.355 178.105 175.800 -0.083 0.000 1.099 131 F CA 1.615 59.478 58.000 -0.228 0.000 1.234 131 F CB -1.141 37.761 39.000 -0.164 0.000 1.034 131 F HN 0.151 nan 8.300 nan 0.000 0.479 132 N N 0.274 118.529 118.700 -0.742 0.000 2.247 132 N HA -0.353 4.386 4.740 -0.002 0.000 0.189 132 N C 1.932 177.186 175.510 -0.426 0.000 1.009 132 N CA 1.988 54.554 53.050 -0.807 0.000 0.872 132 N CB -1.063 37.301 38.487 -0.205 0.000 0.980 132 N HN 0.685 nan 8.380 nan 0.000 0.436 133 Y N 0.398 120.519 120.300 -0.298 0.000 2.200 133 Y HA -0.161 4.387 4.550 -0.002 0.000 0.290 133 Y C 1.876 177.777 175.900 0.002 0.000 1.137 133 Y CA 1.289 59.325 58.100 -0.106 0.000 1.163 133 Y CB -0.686 37.750 38.460 -0.039 0.000 0.988 133 Y HN -0.115 nan 8.280 nan 0.000 0.518 134 Y N 0.796 120.867 120.300 -0.382 0.000 2.315 134 Y HA -0.248 4.301 4.550 -0.002 0.000 0.288 134 Y C 2.314 177.782 175.900 -0.721 0.000 1.154 134 Y CA 0.905 58.648 58.100 -0.595 0.000 1.229 134 Y CB -0.649 37.517 38.460 -0.488 0.000 0.980 134 Y HN 0.267 nan 8.280 nan 0.000 0.540 135 L N -0.747 120.165 121.223 -0.518 0.000 2.034 135 L HA -0.173 4.166 4.340 -0.002 0.000 0.203 135 L C 2.235 178.905 176.870 -0.333 0.000 1.074 135 L CA 1.348 55.869 54.840 -0.531 0.000 0.748 135 L CB -1.013 40.732 42.059 -0.524 0.000 0.905 135 L HN 0.150 nan 8.230 nan 0.000 0.439 136 I N -0.713 119.696 120.570 -0.270 0.000 2.315 136 I HA -0.342 3.827 4.170 -0.002 0.000 0.251 136 I C 2.516 178.574 176.117 -0.099 0.000 1.125 136 I CA 1.553 62.764 61.300 -0.149 0.000 1.392 136 I CB -0.581 37.343 38.000 -0.127 0.000 1.065 136 I HN 0.183 nan 8.210 nan 0.000 0.424 137 F N 1.412 121.116 119.950 -0.411 0.000 2.220 137 F HA 0.043 4.569 4.527 -0.003 0.000 0.290 137 F C 2.029 177.825 175.800 -0.007 0.000 1.080 137 F CA 0.870 58.683 58.000 -0.313 0.000 1.318 137 F CB -0.597 38.024 39.000 -0.632 0.000 1.063 137 F HN -0.152 nan 8.300 nan 0.000 0.498 138 F N -0.032 119.440 119.950 -0.796 0.000 2.325 138 F HA 0.018 4.544 4.527 -0.002 0.000 0.299 138 F C 1.040 176.789 175.800 -0.085 0.000 1.090 138 F CA 0.703 58.251 58.000 -0.754 0.000 1.392 138 F CB -0.874 37.653 39.000 -0.788 0.000 1.053 138 F HN -0.106 nan 8.300 nan 0.000 0.521 139 F N -0.497 119.388 119.950 -0.108 0.000 2.848 139 F HA 0.428 4.953 4.527 -0.002 0.000 0.321 139 F C 1.510 177.241 175.800 -0.116 0.000 1.281 139 F CA -1.169 56.759 58.000 -0.121 0.000 1.209 139 F CB -0.387 38.563 39.000 -0.082 0.000 1.152 139 F HN -0.135 nan 8.300 nan 0.000 0.521 140 G N -0.643 108.191 108.800 0.056 0.000 3.159 140 G HA2 -0.042 3.916 3.960 -0.002 0.000 0.232 140 G HA3 -0.042 3.916 3.960 -0.002 0.000 0.232 140 G C 1.303 176.160 174.900 -0.072 0.000 1.116 140 G CA 0.457 45.565 45.100 0.013 0.000 0.767 140 G HN 0.341 nan 8.290 nan 0.000 0.547 141 S N 1.447 117.047 115.700 -0.168 0.000 2.723 141 S HA -0.094 4.374 4.470 -0.002 0.000 0.231 141 S C 1.263 175.512 174.600 -0.584 0.000 0.967 141 S CA 0.705 58.655 58.200 -0.418 0.000 0.958 141 S CB -0.328 62.589 63.200 -0.471 0.000 0.778 141 S HN 0.432 nan 8.310 nan 0.000 0.537 142 D N 1.933 122.183 120.400 -0.249 0.000 2.826 142 D HA -0.087 4.551 4.640 -0.002 0.000 0.247 142 D C 1.050 177.387 176.300 0.062 0.000 1.238 142 D CA -0.414 53.519 54.000 -0.111 0.000 0.894 142 D CB -0.860 39.925 40.800 -0.024 0.000 1.100 142 D HN 0.506 nan 8.370 nan 0.000 0.453 143 F N 1.445 121.403 119.950 0.014 0.000 2.333 143 F HA -0.031 4.495 4.527 -0.002 0.000 0.300 143 F C 0.684 176.511 175.800 0.045 0.000 1.083 143 F CA -0.339 57.680 58.000 0.031 0.000 1.395 143 F CB -1.750 37.270 39.000 0.033 0.000 1.056 143 F HN 0.235 nan 8.300 nan 0.000 0.529 144 E N 1.784 122.436 120.200 0.754 0.000 3.487 144 E HA -0.368 3.981 4.350 -0.002 0.000 0.335 144 E C -0.466 176.217 176.600 0.138 0.000 1.700 144 E CA 0.802 57.408 56.400 0.344 0.000 1.219 144 E CB -1.766 28.045 29.700 0.186 0.000 0.671 144 E HN 0.734 nan 8.360 nan 0.000 0.348 145 N N 3.809 122.493 118.700 -0.028 0.000 2.374 145 N HA -0.002 4.737 4.740 -0.002 0.000 0.269 145 N C -0.401 175.058 175.510 -0.084 0.000 1.310 145 N CA 0.226 53.172 53.050 -0.174 0.000 0.877 145 N CB 0.187 38.529 38.487 -0.241 0.000 1.096 145 N HN 0.468 nan 8.380 nan 0.000 0.484 146 Y N 2.399 122.650 120.300 -0.082 0.000 2.316 146 Y HA 0.477 5.026 4.550 -0.003 0.000 0.331 146 Y C 0.334 176.205 175.900 -0.048 0.000 1.083 146 Y CA -1.101 56.971 58.100 -0.047 0.000 1.206 146 Y CB 0.697 39.133 38.460 -0.040 0.000 1.195 146 Y HN 0.461 nan 8.280 nan 0.000 0.497 147 I N 3.740 124.261 120.570 -0.082 0.000 4.025 147 I HA 0.413 4.581 4.170 -0.002 0.000 0.336 147 I C 1.255 177.389 176.117 0.028 0.000 1.390 147 I CA 0.088 61.313 61.300 -0.125 0.000 1.099 147 I CB -0.908 37.033 38.000 -0.099 0.000 1.049 147 I HN 1.104 nan 8.210 nan 0.000 0.394 148 A N 0.054 122.971 122.820 0.161 0.000 5.896 148 A HA -0.248 4.070 4.320 -0.002 0.000 0.309 148 A C 0.626 178.251 177.584 0.068 0.000 1.873 148 A CA 1.562 53.688 52.037 0.149 0.000 0.760 148 A CB -1.796 17.323 19.000 0.199 0.000 1.279 148 A HN 0.392 nan 8.150 nan 0.000 0.399 149 T N 0.000 114.586 114.554 0.054 0.000 3.816 149 T HA 0.000 4.348 4.350 -0.002 0.000 0.228 149 T CA 0.000 62.118 62.100 0.030 0.000 1.349 149 T CB 0.000 68.882 68.868 0.023 0.000 0.612 149 T HN 0.000 nan 8.240 nan 0.000 0.658