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 3jut_1_F DATA FIRST_RESID 1 DATA SEQUENCE KKPKLLYCSN GGHFLRILPD GTVDGTRDRS DQHIQLQLSA ESVGEVYIKS DATA SEQUENCE TETGQYLAMD TDGLLYGSQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.596 176.600 -0.006 0.000 0.988 1 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 K N 1.670 122.063 120.400 -0.012 0.000 6.320 2 K HA -0.103 4.216 4.320 -0.001 0.000 0.744 2 K C -2.458 174.135 176.600 -0.011 0.000 1.766 2 K CA 0.064 56.344 56.287 -0.011 0.000 1.669 2 K CB -0.390 32.107 32.500 -0.004 0.000 2.014 2 K HN 0.578 nan 8.250 nan 0.000 0.322 3 P HA 0.184 nan 4.420 nan 0.000 0.274 3 P C -0.739 176.554 177.300 -0.011 0.000 1.231 3 P CA -0.125 62.961 63.100 -0.024 0.000 0.790 3 P CB 0.773 32.448 31.700 -0.042 0.000 0.951 4 K N 0.926 121.326 120.400 0.001 0.000 2.352 4 K HA 0.633 4.953 4.320 -0.001 0.000 0.240 4 K C -0.548 176.073 176.600 0.035 0.000 1.017 4 K CA -0.947 55.357 56.287 0.027 0.000 0.851 4 K CB 1.453 33.985 32.500 0.054 0.000 1.261 4 K HN 0.315 nan 8.250 nan 0.000 0.451 5 L N 1.698 122.972 121.223 0.085 0.000 2.334 5 L HA 0.497 4.837 4.340 -0.001 0.000 0.273 5 L C -0.614 176.422 176.870 0.278 0.000 1.013 5 L CA -1.026 53.908 54.840 0.157 0.000 0.816 5 L CB 1.107 43.248 42.059 0.138 0.000 1.278 5 L HN 0.329 nan 8.230 nan 0.000 0.431 6 L N 2.664 124.086 121.223 0.331 0.000 2.276 6 L HA 0.346 4.686 4.340 -0.001 0.000 0.286 6 L C -1.129 176.092 176.870 0.586 0.000 1.024 6 L CA -0.534 54.548 54.840 0.403 0.000 0.826 6 L CB 1.191 43.344 42.059 0.156 0.000 1.211 6 L HN 0.477 nan 8.230 nan 0.000 0.422 7 Y N 4.193 124.746 120.300 0.422 0.000 2.335 7 Y HA 0.305 4.855 4.550 -0.000 0.000 0.339 7 Y C -0.234 175.679 175.900 0.023 0.000 0.987 7 Y CA -0.609 57.579 58.100 0.147 0.000 1.140 7 Y CB 1.316 39.827 38.460 0.085 0.000 1.173 7 Y HN 0.585 nan 8.280 nan 0.000 0.486 8 C N 6.412 125.191 119.300 -0.869 0.000 2.273 8 C HA 0.348 4.807 4.460 -0.001 0.000 0.328 8 C C 1.398 175.713 174.990 -1.125 0.000 1.275 8 C CA 0.192 58.620 59.018 -0.984 0.000 1.704 8 C CB -0.670 26.600 27.740 -0.783 0.000 2.326 8 C HN 1.055 nan 8.230 nan 0.000 0.517 9 S N 3.628 118.829 115.700 -0.830 0.000 2.447 9 S HA -0.128 4.341 4.470 -0.001 0.000 0.233 9 S C 0.764 175.127 174.600 -0.396 0.000 1.006 9 S CA 0.610 58.486 58.200 -0.540 0.000 0.957 9 S CB -0.526 62.448 63.200 -0.376 0.000 0.773 9 S HN 0.859 nan 8.310 nan 0.000 0.507 10 N N 1.985 120.442 118.700 -0.404 0.000 2.498 10 N HA 0.351 5.091 4.740 -0.001 0.000 0.277 10 N C 1.155 176.565 175.510 -0.165 0.000 1.208 10 N CA 0.790 53.684 53.050 -0.260 0.000 1.029 10 N CB -0.564 37.768 38.487 -0.259 0.000 1.403 10 N HN 0.408 nan 8.380 nan 0.000 0.500 11 G N 2.139 110.859 108.800 -0.132 0.000 2.396 11 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.242 11 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.242 11 G C 0.665 175.422 174.900 -0.239 0.000 1.069 11 G CA 0.250 45.297 45.100 -0.088 0.000 0.633 11 G HN 1.585 nan 8.290 nan 0.000 0.517 12 G N -0.641 107.949 108.800 -0.351 0.000 2.520 12 G HA2 0.070 4.029 3.960 -0.001 0.000 0.264 12 G HA3 0.070 4.029 3.960 -0.001 0.000 0.264 12 G C -0.271 174.248 174.900 -0.635 0.000 1.140 12 G CA 0.741 45.511 45.100 -0.551 0.000 1.012 12 G HN 1.394 nan 8.290 nan 0.000 0.511 13 H N -1.165 117.624 119.070 -0.469 0.000 2.533 13 H HA 0.711 5.267 4.556 0.000 0.000 0.343 13 H C 0.102 175.236 175.328 -0.324 0.000 1.160 13 H CA -0.460 55.420 56.048 -0.280 0.000 1.218 13 H CB 0.886 30.571 29.762 -0.129 0.000 1.566 13 H HN 0.203 nan 8.280 nan 0.000 0.522 14 F N 1.354 121.432 119.950 0.213 0.000 2.385 14 F HA 0.175 4.701 4.527 -0.002 0.000 0.336 14 F C 0.017 175.931 175.800 0.189 0.000 1.100 14 F CA -0.861 57.268 58.000 0.214 0.000 1.116 14 F CB 0.677 39.786 39.000 0.182 0.000 1.166 14 F HN 0.273 nan 8.300 nan 0.000 0.511 15 L N 4.236 125.675 121.223 0.360 0.000 2.367 15 L HA 0.372 4.712 4.340 -0.001 0.000 0.275 15 L C -0.192 176.770 176.870 0.153 0.000 1.129 15 L CA 0.042 55.013 54.840 0.217 0.000 0.839 15 L CB 0.352 42.481 42.059 0.116 0.000 1.133 15 L HN 0.658 nan 8.230 nan 0.000 0.453 16 R N 5.457 126.028 120.500 0.117 0.000 2.534 16 R HA 0.610 4.950 4.340 -0.001 0.000 0.301 16 R C -1.367 174.970 176.300 0.063 0.000 0.961 16 R CA -0.630 55.535 56.100 0.107 0.000 0.871 16 R CB 1.008 31.387 30.300 0.132 0.000 1.170 16 R HN 0.770 nan 8.270 nan 0.000 0.446 17 I N 6.408 127.015 120.570 0.062 0.000 2.371 17 I HA 0.227 4.397 4.170 -0.001 0.000 0.282 17 I C -0.051 176.078 176.117 0.020 0.000 1.031 17 I CA -0.596 60.723 61.300 0.031 0.000 1.180 17 I CB 1.259 39.262 38.000 0.005 0.000 1.336 17 I HN 0.433 nan 8.210 nan 0.000 0.467 18 L N 7.542 128.743 121.223 -0.036 0.000 2.452 18 L HA 0.161 4.500 4.340 -0.001 0.000 0.267 18 L C -1.181 175.597 176.870 -0.153 0.000 1.188 18 L CA -1.255 53.481 54.840 -0.173 0.000 0.821 18 L CB 0.467 42.450 42.059 -0.126 0.000 1.102 18 L HN 0.301 nan 8.230 nan 0.000 0.470 19 P HA -0.196 nan 4.420 nan 0.000 0.217 19 P C 0.741 178.017 177.300 -0.040 0.000 1.148 19 P CA 1.238 64.271 63.100 -0.111 0.000 0.828 19 P CB 0.020 31.644 31.700 -0.127 0.000 0.783 20 D N -2.130 118.243 120.400 -0.045 0.000 2.363 20 D HA 0.005 4.644 4.640 -0.001 0.000 0.220 20 D C 1.475 177.794 176.300 0.033 0.000 0.994 20 D CA 1.065 55.063 54.000 -0.004 0.000 0.890 20 D CB -0.558 40.233 40.800 -0.014 0.000 0.906 20 D HN 0.263 nan 8.370 nan 0.000 0.530 21 G N -0.115 108.713 108.800 0.047 0.000 2.238 21 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 21 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 21 G C 0.448 175.410 174.900 0.102 0.000 0.996 21 G CA 0.139 45.305 45.100 0.110 0.000 0.632 21 G HN 0.423 nan 8.290 nan 0.000 0.503 22 T N 1.641 116.225 114.554 0.049 0.000 2.871 22 T HA 0.435 4.784 4.350 -0.001 0.000 0.296 22 T C 0.282 175.004 174.700 0.038 0.000 0.998 22 T CA 0.507 62.633 62.100 0.043 0.000 1.162 22 T CB 2.056 70.933 68.868 0.016 0.000 0.947 22 T HN 0.656 nan 8.240 nan 0.000 0.536 23 V N 5.050 124.994 119.914 0.051 0.000 2.495 23 V HA 0.656 4.776 4.120 -0.001 0.000 0.298 23 V C -0.193 175.916 176.094 0.025 0.000 1.031 23 V CA -0.769 61.553 62.300 0.036 0.000 0.871 23 V CB 1.757 33.601 31.823 0.034 0.000 0.988 23 V HN 1.110 nan 8.190 nan 0.000 0.432 24 D N 3.079 123.492 120.400 0.022 0.000 3.376 24 D HA 0.553 5.193 4.640 -0.001 0.000 0.344 24 D C -0.249 176.063 176.300 0.021 0.000 1.428 24 D CA -0.011 53.989 54.000 0.001 0.000 0.949 24 D CB 1.334 42.127 40.800 -0.012 0.000 1.451 24 D HN 0.742 nan 8.370 nan 0.000 0.578 25 G N -1.792 106.998 108.800 -0.017 0.000 2.605 25 G HA2 0.579 4.538 3.960 -0.001 0.000 0.296 25 G HA3 0.579 4.538 3.960 -0.001 0.000 0.296 25 G C -1.435 173.583 174.900 0.197 0.000 1.304 25 G CA -0.492 44.651 45.100 0.072 0.000 0.941 25 G HN 0.566 nan 8.290 nan 0.000 0.475 26 T N -0.928 113.836 114.554 0.349 0.000 2.993 26 T HA 0.350 4.699 4.350 -0.001 0.000 0.312 26 T C 0.864 175.776 174.700 0.352 0.000 1.115 26 T CA -0.627 61.690 62.100 0.362 0.000 1.027 26 T CB 1.403 70.417 68.868 0.244 0.000 1.116 26 T HN 0.444 nan 8.240 nan 0.000 0.464 27 R N 1.565 122.183 120.500 0.197 0.000 2.280 27 R HA 0.042 4.382 4.340 -0.001 0.000 0.207 27 R C 0.045 176.520 176.300 0.293 0.000 1.043 27 R CA 0.169 56.335 56.100 0.110 0.000 1.006 27 R CB -0.007 30.257 30.300 -0.059 0.000 0.885 27 R HN 0.498 nan 8.270 nan 0.000 0.467 28 D N 1.205 121.757 120.400 0.253 0.000 2.338 28 D HA -0.007 4.632 4.640 -0.001 0.000 0.255 28 D C 0.776 177.155 176.300 0.132 0.000 1.237 28 D CA 0.127 54.231 54.000 0.174 0.000 0.883 28 D CB 0.815 41.684 40.800 0.115 0.000 1.087 28 D HN -0.065 nan 8.370 nan 0.000 0.485 29 R N 1.944 122.460 120.500 0.028 0.000 2.236 29 R HA 0.031 4.370 4.340 -0.001 0.000 0.208 29 R C 1.252 177.425 176.300 -0.212 0.000 1.036 29 R CA 0.428 56.347 56.100 -0.301 0.000 1.001 29 R CB 0.287 30.430 30.300 -0.262 0.000 0.896 29 R HN 0.230 nan 8.270 nan 0.000 0.464 30 S N 0.477 116.123 115.700 -0.089 0.000 2.603 30 S HA -0.025 4.445 4.470 -0.001 0.000 0.220 30 S C 0.026 174.590 174.600 -0.061 0.000 0.967 30 S CA 0.020 58.177 58.200 -0.070 0.000 0.920 30 S CB -0.031 63.149 63.200 -0.034 0.000 0.773 30 S HN 0.302 nan 8.310 nan 0.000 0.529 31 D N 1.773 122.145 120.400 -0.047 0.000 2.371 31 D HA 0.032 4.671 4.640 -0.001 0.000 0.256 31 D C 0.806 177.056 176.300 -0.084 0.000 1.193 31 D CA 0.025 54.015 54.000 -0.017 0.000 0.881 31 D CB 0.715 41.547 40.800 0.054 0.000 1.143 31 D HN 0.130 nan 8.370 nan 0.000 0.473 32 Q N 2.370 122.072 119.800 -0.163 0.000 2.364 32 Q HA -0.156 4.184 4.340 -0.001 0.000 0.209 32 Q C 0.757 176.504 176.000 -0.422 0.000 0.977 32 Q CA 1.108 56.719 55.803 -0.321 0.000 0.885 32 Q CB -0.082 28.407 28.738 -0.416 0.000 0.941 32 Q HN 0.644 nan 8.270 nan 0.000 0.464 33 H N -0.362 118.703 119.070 -0.009 0.000 2.526 33 H HA 0.124 4.679 4.556 -0.001 0.000 0.274 33 H C 1.671 177.001 175.328 0.003 0.000 0.999 33 H CA 0.083 56.128 56.048 -0.004 0.000 1.157 33 H CB 0.059 29.824 29.762 0.006 0.000 1.407 33 H HN 0.254 nan 8.280 nan 0.000 0.568 34 I N -2.113 118.486 120.570 0.049 0.000 3.883 34 I HA 0.139 4.309 4.170 -0.001 0.000 0.326 34 I C -0.128 175.988 176.117 -0.002 0.000 1.283 34 I CA -0.061 61.271 61.300 0.053 0.000 1.161 34 I CB 0.218 38.260 38.000 0.071 0.000 1.012 34 I HN -0.020 nan 8.210 nan 0.000 0.421 35 Q N 2.794 122.569 119.800 -0.042 0.000 2.322 35 Q HA 0.627 4.967 4.340 -0.001 0.000 0.256 35 Q C -1.072 174.900 176.000 -0.047 0.000 0.960 35 Q CA -0.201 55.568 55.803 -0.058 0.000 0.934 35 Q CB 1.977 30.664 28.738 -0.085 0.000 1.200 35 Q HN 0.445 nan 8.270 nan 0.000 0.435 36 L N 1.988 123.189 121.223 -0.038 0.000 2.341 36 L HA 0.484 4.823 4.340 -0.001 0.000 0.267 36 L C -0.469 176.376 176.870 -0.042 0.000 1.009 36 L CA -0.972 53.838 54.840 -0.050 0.000 0.819 36 L CB 1.956 43.979 42.059 -0.061 0.000 1.323 36 L HN 0.520 nan 8.230 nan 0.000 0.425 37 Q N 2.742 122.509 119.800 -0.054 0.000 2.341 37 Q HA 0.586 4.926 4.340 -0.001 0.000 0.268 37 Q C -1.835 174.157 176.000 -0.013 0.000 1.013 37 Q CA -0.535 55.251 55.803 -0.029 0.000 0.798 37 Q CB 1.468 30.184 28.738 -0.036 0.000 1.253 37 Q HN 0.618 nan 8.270 nan 0.000 0.457 38 L N 3.704 124.935 121.223 0.012 0.000 2.259 38 L HA 0.476 4.815 4.340 -0.001 0.000 0.288 38 L C -0.308 176.609 176.870 0.078 0.000 1.051 38 L CA -0.589 54.272 54.840 0.036 0.000 0.824 38 L CB 1.018 43.102 42.059 0.041 0.000 1.206 38 L HN 0.720 nan 8.230 nan 0.000 0.429 39 S N 2.334 118.107 115.700 0.123 0.000 2.502 39 S HA 0.787 5.257 4.470 -0.001 0.000 0.304 39 S C -0.279 174.426 174.600 0.175 0.000 1.097 39 S CA -0.743 57.540 58.200 0.139 0.000 1.045 39 S CB 2.016 65.300 63.200 0.141 0.000 1.019 39 S HN 0.610 nan 8.310 nan 0.000 0.481 40 A N 2.990 125.888 122.820 0.130 0.000 2.347 40 A HA 0.496 4.815 4.320 -0.001 0.000 0.287 40 A C 0.762 178.412 177.584 0.111 0.000 1.199 40 A CA -0.446 51.655 52.037 0.107 0.000 0.851 40 A CB 0.105 19.154 19.000 0.081 0.000 1.118 40 A HN 1.046 nan 8.150 nan 0.000 0.525 41 E N 2.903 123.157 120.200 0.091 0.000 3.020 41 E HA 0.037 4.386 4.350 -0.001 0.000 0.417 41 E C 1.102 177.726 176.600 0.041 0.000 0.583 41 E CA 0.986 57.434 56.400 0.080 0.000 2.559 41 E CB -0.139 29.571 29.700 0.017 0.000 1.719 41 E HN 0.620 nan 8.360 nan 0.000 0.514 42 S N -1.570 114.135 115.700 0.008 0.000 2.606 42 S HA 0.028 4.498 4.470 -0.001 0.000 0.257 42 S C 1.436 176.042 174.600 0.010 0.000 1.327 42 S CA -0.046 58.157 58.200 0.005 0.000 0.984 42 S CB 0.655 63.848 63.200 -0.012 0.000 0.941 42 S HN 0.315 nan 8.310 nan 0.000 0.576 43 V N 2.116 122.037 119.914 0.011 0.000 2.343 43 V HA -0.042 4.078 4.120 -0.001 0.000 0.247 43 V C 2.573 178.679 176.094 0.020 0.000 1.051 43 V CA 2.053 64.364 62.300 0.018 0.000 1.036 43 V CB -1.700 30.132 31.823 0.016 0.000 0.654 43 V HN 0.967 nan 8.190 nan 0.000 0.451 44 G N 0.531 109.336 108.800 0.009 0.000 2.442 44 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.219 44 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.219 44 G C 0.557 175.472 174.900 0.025 0.000 1.141 44 G CA 0.703 45.810 45.100 0.011 0.000 0.763 44 G HN 0.668 nan 8.290 nan 0.000 0.554 45 E N -1.264 118.942 120.200 0.010 0.000 2.281 45 E HA 0.586 4.936 4.350 -0.001 0.000 0.262 45 E C -0.811 175.799 176.600 0.016 0.000 0.933 45 E CA -1.061 55.340 56.400 0.002 0.000 0.809 45 E CB 2.674 32.320 29.700 -0.090 0.000 1.242 45 E HN 0.214 nan 8.360 nan 0.000 0.418 46 V N -1.683 118.254 119.914 0.040 0.000 2.925 46 V HA 0.534 4.653 4.120 -0.001 0.000 0.311 46 V C -1.474 174.633 176.094 0.022 0.000 1.104 46 V CA -1.025 61.317 62.300 0.070 0.000 0.954 46 V CB 0.938 32.854 31.823 0.156 0.000 1.022 46 V HN 0.641 nan 8.190 nan 0.000 0.427 47 Y N 2.783 123.174 120.300 0.152 0.000 2.323 47 Y HA 0.708 5.258 4.550 -0.001 0.000 0.331 47 Y C 0.391 176.360 175.900 0.115 0.000 1.092 47 Y CA -0.710 57.513 58.100 0.205 0.000 1.150 47 Y CB 1.632 40.262 38.460 0.283 0.000 1.200 47 Y HN 0.560 nan 8.280 nan 0.000 0.472 48 I N 4.223 124.934 120.570 0.234 0.000 2.355 48 I HA 0.330 4.499 4.170 -0.001 0.000 0.288 48 I C -0.533 175.561 176.117 -0.040 0.000 0.999 48 I CA -0.716 60.575 61.300 -0.015 0.000 1.163 48 I CB 1.276 39.112 38.000 -0.272 0.000 1.316 48 I HN 0.462 nan 8.210 nan 0.000 0.454 49 K N 4.922 125.251 120.400 -0.118 0.000 2.397 49 K HA 0.368 4.687 4.320 -0.001 0.000 0.253 49 K C -0.384 176.098 176.600 -0.197 0.000 0.932 49 K CA -0.466 55.654 56.287 -0.278 0.000 0.795 49 K CB 1.912 34.117 32.500 -0.490 0.000 1.159 49 K HN 0.509 nan 8.250 nan 0.000 0.424 50 S N 2.092 117.683 115.700 -0.182 0.000 2.544 50 S HA -0.047 4.422 4.470 -0.001 0.000 0.290 50 S C 1.257 175.791 174.600 -0.110 0.000 1.276 50 S CA 0.358 58.498 58.200 -0.100 0.000 1.075 50 S CB 0.369 63.543 63.200 -0.043 0.000 0.849 50 S HN 0.749 nan 8.310 nan 0.000 0.494 51 T N 1.744 116.248 114.554 -0.082 0.000 3.067 51 T HA 0.038 4.388 4.350 -0.001 0.000 0.261 51 T C 1.361 176.021 174.700 -0.066 0.000 1.110 51 T CA 0.854 62.908 62.100 -0.077 0.000 1.113 51 T CB -0.124 68.704 68.868 -0.066 0.000 0.917 51 T HN 0.656 nan 8.240 nan 0.000 0.499 52 E N 2.267 122.431 120.200 -0.059 0.000 2.033 52 E HA -0.064 4.286 4.350 -0.001 0.000 0.189 52 E C 2.167 178.765 176.600 -0.003 0.000 0.979 52 E CA 1.846 58.218 56.400 -0.046 0.000 0.802 52 E CB -0.299 29.354 29.700 -0.078 0.000 0.763 52 E HN 0.675 nan 8.360 nan 0.000 0.449 53 T N -4.273 110.289 114.554 0.013 0.000 3.003 53 T HA 0.327 4.676 4.350 -0.001 0.000 0.261 53 T C 1.375 176.058 174.700 -0.029 0.000 1.003 53 T CA 0.373 62.483 62.100 0.017 0.000 0.917 53 T CB 0.499 69.401 68.868 0.056 0.000 1.084 53 T HN 0.373 nan 8.240 nan 0.000 0.522 54 G N 1.613 110.359 108.800 -0.089 0.000 2.179 54 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.257 54 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.257 54 G C -0.173 174.583 174.900 -0.240 0.000 1.010 54 G CA 0.287 45.286 45.100 -0.168 0.000 0.736 54 G HN 0.701 nan 8.290 nan 0.000 0.513 55 Q N -1.291 118.402 119.800 -0.178 0.000 2.312 55 Q HA 0.583 4.923 4.340 -0.001 0.000 0.236 55 Q C -0.580 175.238 176.000 -0.303 0.000 0.965 55 Q CA -0.350 55.389 55.803 -0.107 0.000 0.894 55 Q CB 0.734 29.466 28.738 -0.010 0.000 1.225 55 Q HN 0.402 nan 8.270 nan 0.000 0.478 56 Y N 0.697 120.985 120.300 -0.019 0.000 2.335 56 Y HA 0.248 4.798 4.550 -0.000 0.000 0.338 56 Y C -0.300 175.575 175.900 -0.042 0.000 0.977 56 Y CA -0.958 57.138 58.100 -0.007 0.000 1.114 56 Y CB 1.000 39.465 38.460 0.008 0.000 1.182 56 Y HN 0.484 nan 8.280 nan 0.000 0.463 57 L N 3.793 125.076 121.223 0.100 0.000 2.559 57 L HA 0.436 4.775 4.340 -0.001 0.000 0.274 57 L C -0.148 176.837 176.870 0.192 0.000 1.205 57 L CA 0.540 55.408 54.840 0.045 0.000 0.907 57 L CB -0.442 41.563 42.059 -0.089 0.000 1.153 57 L HN 0.735 nan 8.230 nan 0.000 0.490 58 A N 6.732 129.486 122.820 -0.109 0.000 2.572 58 A HA 0.764 5.084 4.320 -0.001 0.000 0.295 58 A C -1.128 176.335 177.584 -0.202 0.000 1.072 58 A CA -0.678 51.205 52.037 -0.256 0.000 0.691 58 A CB 1.482 20.055 19.000 -0.711 0.000 1.291 58 A HN 0.765 nan 8.150 nan 0.000 0.404 59 M N 2.418 122.094 119.600 0.126 0.000 2.263 59 M HA 0.436 4.915 4.480 -0.001 0.000 0.295 59 M C -1.537 175.063 176.300 0.499 0.000 1.028 59 M CA -0.573 54.951 55.300 0.374 0.000 0.921 59 M CB 1.651 34.519 32.600 0.446 0.000 1.601 59 M HN 0.961 nan 8.290 nan 0.000 0.440 60 D N 2.316 123.048 120.400 0.554 0.000 2.423 60 D HA 0.182 4.821 4.640 -0.001 0.000 0.255 60 D C 0.949 177.552 176.300 0.505 0.000 1.174 60 D CA -0.082 54.198 54.000 0.467 0.000 1.008 60 D CB 0.517 41.456 40.800 0.231 0.000 1.101 60 D HN 0.710 nan 8.370 nan 0.000 0.516 61 T N -3.547 111.282 114.554 0.459 0.000 3.118 61 T HA -0.105 4.245 4.350 -0.001 0.000 0.269 61 T C 0.066 174.986 174.700 0.368 0.000 1.166 61 T CA 0.795 63.202 62.100 0.511 0.000 1.073 61 T CB -0.474 68.568 68.868 0.290 0.000 0.884 61 T HN 0.359 nan 8.240 nan 0.000 0.550 62 D N 0.016 120.550 120.400 0.224 0.000 2.513 62 D HA 0.401 5.041 4.640 -0.001 0.000 0.222 62 D C 1.386 177.551 176.300 -0.226 0.000 1.210 62 D CA 0.414 54.443 54.000 0.048 0.000 0.825 62 D CB 0.307 41.123 40.800 0.027 0.000 1.037 62 D HN 0.405 nan 8.370 nan 0.000 0.506 63 G N 0.984 109.638 108.800 -0.243 0.000 2.143 63 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.249 63 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.249 63 G C 0.062 174.864 174.900 -0.164 0.000 0.981 63 G CA -0.194 44.599 45.100 -0.513 0.000 0.665 63 G HN 0.373 nan 8.290 nan 0.000 0.528 64 L N 0.816 122.039 121.223 0.000 0.000 2.289 64 L HA 0.675 5.014 4.340 -0.001 0.000 0.285 64 L C 0.658 177.653 176.870 0.209 0.000 1.049 64 L CA -1.002 53.878 54.840 0.066 0.000 0.804 64 L CB 0.921 43.015 42.059 0.058 0.000 1.195 64 L HN 0.122 nan 8.230 nan 0.000 0.428 65 L N 5.427 126.755 121.223 0.174 0.000 2.326 65 L HA 0.388 4.728 4.340 -0.001 0.000 0.278 65 L C -0.748 176.283 176.870 0.269 0.000 1.092 65 L CA -0.307 54.652 54.840 0.199 0.000 0.810 65 L CB 0.788 42.904 42.059 0.095 0.000 1.153 65 L HN 0.550 nan 8.230 nan 0.000 0.439 66 Y N 0.491 120.852 120.300 0.103 0.000 2.655 66 Y HA 0.785 5.334 4.550 -0.001 0.000 0.336 66 Y C -0.208 175.750 175.900 0.097 0.000 1.154 66 Y CA -1.417 56.731 58.100 0.080 0.000 1.055 66 Y CB 1.460 39.965 38.460 0.075 0.000 1.295 66 Y HN 0.433 nan 8.280 nan 0.000 0.465 67 G N 1.097 110.003 108.800 0.177 0.000 2.377 67 G HA2 0.447 4.407 3.960 -0.001 0.000 0.316 67 G HA3 0.447 4.407 3.960 -0.001 0.000 0.316 67 G C -1.298 173.703 174.900 0.168 0.000 1.115 67 G CA -0.631 44.509 45.100 0.067 0.000 0.952 67 G HN 0.590 nan 8.290 nan 0.000 0.441 68 S N 1.497 117.226 115.700 0.049 0.000 2.442 68 S HA 0.212 4.681 4.470 -0.001 0.000 0.297 68 S C 1.312 176.045 174.600 0.222 0.000 1.131 68 S CA -0.632 57.682 58.200 0.191 0.000 1.092 68 S CB 1.299 64.563 63.200 0.107 0.000 0.998 68 S HN 0.661 nan 8.310 nan 0.000 0.478 69 Q N 1.647 121.565 119.800 0.196 0.000 2.167 69 Q HA -0.025 4.315 4.340 -0.001 0.000 0.202 69 Q C 0.627 176.753 176.000 0.209 0.000 0.970 69 Q CA 0.880 56.789 55.803 0.176 0.000 0.855 69 Q CB -0.166 28.643 28.738 0.117 0.000 0.911 69 Q HN 0.791 nan 8.270 nan 0.000 0.438 70 T N -0.372 114.257 114.554 0.126 0.000 2.823 70 T HA 0.426 4.776 4.350 -0.001 0.000 0.279 70 T C -2.701 171.855 174.700 -0.240 0.000 0.998 70 T CA -2.496 59.594 62.100 -0.017 0.000 0.994 70 T CB 1.841 70.703 68.868 -0.010 0.000 0.960 70 T HN -0.159 nan 8.240 nan 0.000 0.448 71 P HA 0.186 nan 4.420 nan 0.000 0.268 71 P C -0.637 176.515 177.300 -0.248 0.000 1.205 71 P CA -0.055 62.584 63.100 -0.769 0.000 0.771 71 P CB 0.495 31.555 31.700 -1.066 0.000 0.858 72 N N -0.167 118.484 118.700 -0.081 0.000 3.308 72 N HA 0.047 4.786 4.740 -0.001 0.000 0.276 72 N C 0.424 175.933 175.510 -0.002 0.000 1.533 72 N CA -0.694 52.344 53.050 -0.019 0.000 0.878 72 N CB 0.636 39.124 38.487 0.003 0.000 1.566 72 N HN 0.232 nan 8.380 nan 0.000 0.546 73 E N 0.042 120.225 120.200 -0.028 0.000 2.171 73 E HA -0.185 4.165 4.350 -0.001 0.000 0.197 73 E C 0.651 177.174 176.600 -0.127 0.000 0.997 73 E CA 1.592 57.946 56.400 -0.078 0.000 0.810 73 E CB 0.040 29.691 29.700 -0.083 0.000 0.738 73 E HN 0.516 nan 8.360 nan 0.000 0.467 74 E N -1.066 119.089 120.200 -0.074 0.000 2.489 74 E HA -0.026 4.324 4.350 -0.001 0.000 0.193 74 E C 1.160 177.635 176.600 -0.209 0.000 1.057 74 E CA -0.030 56.311 56.400 -0.097 0.000 0.866 74 E CB 0.344 30.098 29.700 0.091 0.000 0.916 74 E HN 0.305 nan 8.360 nan 0.000 0.500 75 C N 0.999 120.210 119.300 -0.149 0.000 2.697 75 C HA 0.217 4.676 4.460 -0.001 0.000 0.267 75 C C 0.394 175.249 174.990 -0.225 0.000 1.278 75 C CA -0.598 58.397 59.018 -0.039 0.000 1.708 75 C CB -0.981 26.893 27.740 0.224 0.000 1.860 75 C HN 0.227 nan 8.230 nan 0.000 0.589 76 L N 0.996 121.892 121.223 -0.544 0.000 2.289 76 L HA 0.585 4.924 4.340 -0.001 0.000 0.285 76 L C -0.690 175.737 176.870 -0.738 0.000 1.049 76 L CA -0.438 54.052 54.840 -0.584 0.000 0.804 76 L CB 0.249 42.028 42.059 -0.468 0.000 1.195 76 L HN 0.096 nan 8.230 nan 0.000 0.428 77 F N 3.951 123.832 119.950 -0.115 0.000 2.540 77 F HA 0.498 5.025 4.527 -0.000 0.000 0.317 77 F C -0.261 175.559 175.800 0.032 0.000 1.104 77 F CA -0.721 57.278 58.000 -0.001 0.000 0.913 77 F CB 1.519 40.545 39.000 0.043 0.000 1.170 77 F HN 0.119 nan 8.300 nan 0.000 0.450 78 L N 2.591 123.931 121.223 0.194 0.000 2.281 78 L HA 0.321 4.660 4.340 -0.001 0.000 0.285 78 L C 0.133 177.095 176.870 0.154 0.000 1.074 78 L CA -0.232 54.676 54.840 0.115 0.000 0.817 78 L CB 0.820 42.897 42.059 0.030 0.000 1.168 78 L HN 0.632 nan 8.230 nan 0.000 0.434 79 E N 5.296 125.575 120.200 0.130 0.000 2.167 79 E HA 0.308 4.657 4.350 -0.001 0.000 0.284 79 E C -0.928 175.647 176.600 -0.043 0.000 1.016 79 E CA -0.712 55.692 56.400 0.007 0.000 0.817 79 E CB 0.684 30.472 29.700 0.146 0.000 1.080 79 E HN 0.447 nan 8.360 nan 0.000 0.397 80 R N 3.894 124.327 120.500 -0.111 0.000 2.686 80 R HA 0.384 4.723 4.340 -0.001 0.000 0.283 80 R C -0.989 175.286 176.300 -0.042 0.000 0.978 80 R CA -1.168 54.911 56.100 -0.034 0.000 0.897 80 R CB 1.344 31.663 30.300 0.032 0.000 1.192 80 R HN 0.477 nan 8.270 nan 0.000 0.457 81 L N 2.178 123.384 121.223 -0.029 0.000 2.275 81 L HA 0.302 4.641 4.340 -0.001 0.000 0.288 81 L C 0.316 177.159 176.870 -0.045 0.000 1.046 81 L CA 0.204 55.014 54.840 -0.049 0.000 0.805 81 L CB 0.833 42.838 42.059 -0.091 0.000 1.193 81 L HN 0.479 nan 8.230 nan 0.000 0.426 82 E N 2.406 122.601 120.200 -0.007 0.000 2.504 82 E HA 0.081 4.431 4.350 -0.001 0.000 0.253 82 E C 0.129 176.703 176.600 -0.045 0.000 1.151 82 E CA -0.322 56.086 56.400 0.013 0.000 0.972 82 E CB 1.016 30.766 29.700 0.083 0.000 1.247 82 E HN 0.676 nan 8.360 nan 0.000 0.519 83 E N 0.886 121.084 120.200 -0.003 0.000 2.106 83 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 83 E C 1.249 177.903 176.600 0.090 0.000 0.984 83 E CA 1.501 57.899 56.400 -0.003 0.000 0.806 83 E CB -0.118 29.589 29.700 0.013 0.000 0.750 83 E HN 0.459 nan 8.360 nan 0.000 0.458 84 N N -0.830 117.971 118.700 0.168 0.000 2.515 84 N HA -0.074 4.666 4.740 -0.001 0.000 0.191 84 N C -0.558 175.075 175.510 0.206 0.000 1.182 84 N CA 0.342 53.544 53.050 0.253 0.000 0.879 84 N CB 0.026 38.739 38.487 0.375 0.000 0.984 84 N HN 0.268 nan 8.380 nan 0.000 0.453 85 H N -2.258 116.812 119.070 0.001 0.000 2.903 85 H HA -0.204 4.351 4.556 -0.001 0.000 0.285 85 H C -0.959 174.263 175.328 -0.177 0.000 1.231 85 H CA 0.547 56.547 56.048 -0.080 0.000 1.135 85 H CB -1.977 27.717 29.762 -0.113 0.000 1.328 85 H HN 0.336 nan 8.280 nan 0.000 0.388 86 Y N 0.742 121.100 120.300 0.097 0.000 2.316 86 Y HA 0.238 4.787 4.550 -0.001 0.000 0.324 86 Y C 1.304 177.234 175.900 0.051 0.000 1.267 86 Y CA -0.510 57.643 58.100 0.088 0.000 1.311 86 Y CB 0.626 39.122 38.460 0.061 0.000 1.267 86 Y HN 0.093 nan 8.280 nan 0.000 0.516 87 N N 0.750 119.594 118.700 0.239 0.000 2.498 87 N HA 0.299 5.038 4.740 -0.001 0.000 0.287 87 N C -0.410 175.126 175.510 0.043 0.000 1.097 87 N CA -0.325 52.749 53.050 0.039 0.000 0.973 87 N CB 1.425 39.888 38.487 -0.041 0.000 1.153 87 N HN 0.699 nan 8.380 nan 0.000 0.472 88 T N -1.446 113.035 114.554 -0.123 0.000 2.930 88 T HA 0.671 5.020 4.350 -0.001 0.000 0.290 88 T C -1.032 173.464 174.700 -0.341 0.000 1.052 88 T CA -0.632 61.496 62.100 0.048 0.000 1.017 88 T CB 1.010 70.115 68.868 0.395 0.000 1.137 88 T HN 0.349 nan 8.240 nan 0.000 0.511 89 Y N 0.779 121.252 120.300 0.289 0.000 2.332 89 Y HA 0.558 5.107 4.550 -0.001 0.000 0.325 89 Y C -0.086 175.882 175.900 0.115 0.000 1.054 89 Y CA -1.247 56.931 58.100 0.131 0.000 1.119 89 Y CB 1.585 39.986 38.460 -0.099 0.000 1.168 89 Y HN 0.882 nan 8.280 nan 0.000 0.439 90 I N -0.452 120.218 120.570 0.166 0.000 2.693 90 I HA 0.721 4.890 4.170 -0.001 0.000 0.303 90 I C -0.150 176.088 176.117 0.201 0.000 1.025 90 I CA -0.867 60.437 61.300 0.006 0.000 1.086 90 I CB 2.188 39.956 38.000 -0.386 0.000 1.268 90 I HN 0.483 nan 8.210 nan 0.000 0.440 91 S N 4.073 119.886 115.700 0.188 0.000 2.510 91 S HA 0.106 4.576 4.470 -0.001 0.000 0.279 91 S C 1.013 175.551 174.600 -0.103 0.000 1.284 91 S CA -0.215 57.985 58.200 -0.001 0.000 1.059 91 S CB 0.705 64.032 63.200 0.212 0.000 0.901 91 S HN 0.915 nan 8.310 nan 0.000 0.491 92 K N 4.273 124.533 120.400 -0.233 0.000 2.009 92 K HA -0.167 4.152 4.320 -0.001 0.000 0.210 92 K C 2.080 178.553 176.600 -0.212 0.000 1.049 92 K CA 1.679 57.847 56.287 -0.198 0.000 0.929 92 K CB -0.297 32.068 32.500 -0.225 0.000 0.714 92 K HN 0.752 nan 8.250 nan 0.000 0.440 93 K N -0.398 119.831 120.400 -0.285 0.000 2.089 93 K HA -0.195 4.125 4.320 -0.001 0.000 0.210 93 K C 1.438 177.786 176.600 -0.419 0.000 1.048 93 K CA 1.650 57.709 56.287 -0.379 0.000 0.926 93 K CB -0.054 32.126 32.500 -0.534 0.000 0.714 93 K HN 0.363 nan 8.250 nan 0.000 0.448 94 H N -1.240 117.702 119.070 -0.212 0.000 2.520 94 H HA 0.216 4.772 4.556 -0.001 0.000 0.284 94 H C 1.433 176.548 175.328 -0.355 0.000 1.037 94 H CA 0.486 56.315 56.048 -0.366 0.000 1.168 94 H CB 0.532 30.045 29.762 -0.414 0.000 1.497 94 H HN 0.274 nan 8.280 nan 0.000 0.547 95 A N 1.723 124.455 122.820 -0.148 0.000 1.940 95 A HA -0.272 4.047 4.320 -0.001 0.000 0.221 95 A C 2.347 179.859 177.584 -0.120 0.000 1.190 95 A CA 2.137 54.102 52.037 -0.120 0.000 0.647 95 A CB -0.064 18.876 19.000 -0.099 0.000 0.821 95 A HN 0.432 nan 8.150 nan 0.000 0.457 96 E N 1.040 121.162 120.200 -0.131 0.000 2.072 96 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 96 E C 0.980 177.516 176.600 -0.108 0.000 0.985 96 E CA 1.502 57.844 56.400 -0.098 0.000 0.801 96 E CB -0.718 28.928 29.700 -0.089 0.000 0.750 96 E HN 0.727 nan 8.360 nan 0.000 0.452 97 K N 1.476 121.740 120.400 -0.227 0.000 2.790 97 K HA 0.120 4.439 4.320 -0.001 0.000 0.229 97 K C -0.537 175.994 176.600 -0.115 0.000 1.040 97 K CA -0.150 56.005 56.287 -0.220 0.000 1.211 97 K CB -0.803 31.429 32.500 -0.447 0.000 1.002 97 K HN 0.055 nan 8.250 nan 0.000 0.479 98 N N 1.652 120.313 118.700 -0.064 0.000 2.780 98 N HA -0.190 4.550 4.740 -0.001 0.000 0.296 98 N C -1.342 174.273 175.510 0.175 0.000 1.074 98 N CA 0.524 53.553 53.050 -0.034 0.000 0.806 98 N CB -0.243 38.233 38.487 -0.019 0.000 0.966 98 N HN 0.297 nan 8.380 nan 0.000 0.585 99 W N 2.736 123.952 121.300 -0.141 0.000 2.316 99 W HA 0.433 5.093 4.660 -0.001 0.000 0.308 99 W C -0.024 176.446 176.519 -0.082 0.000 1.106 99 W CA -0.741 56.578 57.345 -0.043 0.000 1.262 99 W CB -0.167 29.284 29.460 -0.015 0.000 1.233 99 W HN 0.106 nan 8.180 nan 0.000 0.447 100 F N 1.678 121.767 119.950 0.232 0.000 2.399 100 F HA 0.408 4.935 4.527 -0.001 0.000 0.328 100 F C 0.571 176.482 175.800 0.184 0.000 1.084 100 F CA -1.072 57.045 58.000 0.195 0.000 1.053 100 F CB 0.723 39.788 39.000 0.108 0.000 1.209 100 F HN -0.252 nan 8.300 nan 0.000 0.502 101 V N 2.077 122.213 119.914 0.371 0.000 2.521 101 V HA 0.551 4.670 4.120 -0.001 0.000 0.286 101 V C 0.429 176.763 176.094 0.399 0.000 1.034 101 V CA -0.001 62.420 62.300 0.203 0.000 1.045 101 V CB 0.250 31.990 31.823 -0.139 0.000 0.974 101 V HN 0.885 nan 8.190 nan 0.000 0.480 102 G N 4.457 113.438 108.800 0.301 0.000 2.742 102 G HA2 0.643 4.602 3.960 -0.001 0.000 0.296 102 G HA3 0.643 4.602 3.960 -0.001 0.000 0.296 102 G C -1.614 173.364 174.900 0.130 0.000 1.436 102 G CA -0.777 44.469 45.100 0.243 0.000 0.928 102 G HN 0.570 nan 8.290 nan 0.000 0.520 103 L N 1.831 123.071 121.223 0.028 0.000 2.313 103 L HA 0.448 4.788 4.340 -0.001 0.000 0.283 103 L C 0.611 177.411 176.870 -0.117 0.000 1.013 103 L CA -0.993 53.814 54.840 -0.054 0.000 0.816 103 L CB 1.959 43.974 42.059 -0.072 0.000 1.236 103 L HN 0.415 nan 8.230 nan 0.000 0.419 104 K N 2.085 122.417 120.400 -0.112 0.000 2.344 104 K HA 0.019 4.338 4.320 -0.001 0.000 0.260 104 K C 0.832 177.358 176.600 -0.125 0.000 0.988 104 K CA -0.169 56.051 56.287 -0.111 0.000 0.909 104 K CB 0.684 33.127 32.500 -0.095 0.000 0.968 104 K HN 0.506 nan 8.250 nan 0.000 0.505 105 K N 1.191 121.543 120.400 -0.081 0.000 2.211 105 K HA -0.192 4.128 4.320 -0.001 0.000 0.204 105 K C 1.134 177.746 176.600 0.020 0.000 1.047 105 K CA 1.837 58.106 56.287 -0.030 0.000 0.935 105 K CB -0.283 32.199 32.500 -0.030 0.000 0.728 105 K HN 0.562 nan 8.250 nan 0.000 0.452 106 N N -0.626 118.039 118.700 -0.058 0.000 2.280 106 N HA 0.060 4.800 4.740 -0.001 0.000 0.192 106 N C 0.997 176.377 175.510 -0.217 0.000 1.109 106 N CA 0.676 53.694 53.050 -0.054 0.000 0.855 106 N CB 0.966 39.426 38.487 -0.044 0.000 0.974 106 N HN 0.255 nan 8.380 nan 0.000 0.482 107 G N -0.662 107.820 108.800 -0.530 0.000 2.259 107 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.217 107 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.217 107 G C 0.019 174.703 174.900 -0.361 0.000 1.001 107 G CA 0.137 44.739 45.100 -0.829 0.000 0.627 107 G HN 0.648 nan 8.290 nan 0.000 0.501 108 S N 0.057 115.634 115.700 -0.206 0.000 2.632 108 S HA 0.535 5.005 4.470 -0.001 0.000 0.271 108 S C 0.898 175.445 174.600 -0.089 0.000 1.260 108 S CA -0.133 57.999 58.200 -0.114 0.000 1.010 108 S CB 1.681 64.836 63.200 -0.075 0.000 0.965 108 S HN 1.689 nan 8.310 nan 0.000 0.534 109 C N 3.383 122.654 119.300 -0.047 0.000 2.634 109 C HA 0.256 4.715 4.460 -0.001 0.000 0.418 109 C C 0.644 175.614 174.990 -0.033 0.000 1.373 109 C CA -0.594 58.411 59.018 -0.020 0.000 1.756 109 C CB -1.022 26.722 27.740 0.007 0.000 2.589 109 C HN 0.777 nan 8.230 nan 0.000 0.602 110 K N 4.353 124.736 120.400 -0.028 0.000 2.382 110 K HA 0.143 4.463 4.320 -0.001 0.000 0.275 110 K C 0.527 177.091 176.600 -0.059 0.000 1.009 110 K CA 0.358 56.619 56.287 -0.043 0.000 0.970 110 K CB 0.499 32.980 32.500 -0.031 0.000 0.934 110 K HN 0.791 nan 8.250 nan 0.000 0.479 111 R N 0.193 120.626 120.500 -0.111 0.000 2.594 111 R HA 0.017 4.357 4.340 -0.001 0.000 0.272 111 R C 1.737 177.853 176.300 -0.306 0.000 1.074 111 R CA 0.256 56.238 56.100 -0.197 0.000 1.105 111 R CB 0.381 30.542 30.300 -0.232 0.000 1.008 111 R HN 0.873 nan 8.270 nan 0.000 0.472 112 G N 3.554 112.078 108.800 -0.460 0.000 2.606 112 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.221 112 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.221 112 G C -1.002 173.047 174.900 -1.419 0.000 1.152 112 G CA 0.673 45.270 45.100 -0.839 0.000 0.765 112 G HN 0.517 nan 8.290 nan 0.000 0.595 113 P HA 0.018 nan 4.420 nan 0.000 0.228 113 P C 1.641 178.799 177.300 -0.236 0.000 1.151 113 P CA 0.698 63.418 63.100 -0.633 0.000 0.770 113 P CB 0.227 31.717 31.700 -0.349 0.000 0.786 114 R N -1.129 119.222 120.500 -0.248 0.000 2.397 114 R HA 0.143 4.482 4.340 -0.001 0.000 0.241 114 R C 0.636 176.939 176.300 0.005 0.000 0.914 114 R CA 0.404 56.449 56.100 -0.093 0.000 1.071 114 R CB -0.322 29.920 30.300 -0.096 0.000 1.116 114 R HN 0.250 nan 8.270 nan 0.000 0.524 115 T N 0.455 115.013 114.554 0.006 0.000 2.913 115 T HA 0.277 4.626 4.350 -0.001 0.000 0.297 115 T C 0.147 174.968 174.700 0.201 0.000 1.029 115 T CA -0.331 61.827 62.100 0.096 0.000 1.104 115 T CB 1.175 70.161 68.868 0.197 0.000 0.964 115 T HN 0.335 nan 8.240 nan 0.000 0.532 116 H N -0.112 118.878 119.070 -0.132 0.000 2.967 116 H HA 0.243 4.799 4.556 -0.001 0.000 0.318 116 H C -1.546 173.559 175.328 -0.372 0.000 1.375 116 H CA -1.165 54.773 56.048 -0.182 0.000 1.132 116 H CB 0.020 29.760 29.762 -0.037 0.000 1.848 116 H HN 0.666 nan 8.280 nan 0.000 0.524 117 Y N 0.142 120.333 120.300 -0.181 0.000 2.578 117 Y HA 0.273 4.823 4.550 -0.001 0.000 0.339 117 Y C 1.898 177.567 175.900 -0.386 0.000 1.231 117 Y CA 1.870 59.802 58.100 -0.280 0.000 1.461 117 Y CB 0.371 38.808 38.460 -0.037 0.000 1.323 117 Y HN 1.016 nan 8.280 nan 0.000 0.590 118 G N 1.011 109.717 108.800 -0.157 0.000 2.199 118 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.254 118 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.254 118 G C -0.074 174.653 174.900 -0.289 0.000 0.982 118 G CA -0.291 44.699 45.100 -0.183 0.000 0.632 118 G HN 0.589 nan 8.290 nan 0.000 0.529 119 Q N 0.345 119.885 119.800 -0.434 0.000 2.286 119 Q HA 0.387 4.727 4.340 -0.001 0.000 0.257 119 Q C 1.163 176.976 176.000 -0.311 0.000 0.941 119 Q CA -0.477 55.107 55.803 -0.366 0.000 0.912 119 Q CB 0.962 29.458 28.738 -0.404 0.000 1.192 119 Q HN 0.096 nan 8.270 nan 0.000 0.410 120 K N 1.466 121.708 120.400 -0.264 0.000 2.360 120 K HA -0.153 4.167 4.320 -0.001 0.000 0.201 120 K C 1.395 177.786 176.600 -0.349 0.000 1.046 120 K CA 1.004 57.111 56.287 -0.299 0.000 0.940 120 K CB 0.005 32.359 32.500 -0.243 0.000 0.748 120 K HN 0.673 nan 8.250 nan 0.000 0.465 121 A N 1.168 123.808 122.820 -0.299 0.000 2.119 121 A HA -0.031 4.289 4.320 -0.001 0.000 0.216 121 A C 1.809 179.214 177.584 -0.298 0.000 1.152 121 A CA 0.568 52.439 52.037 -0.277 0.000 0.708 121 A CB -0.371 18.521 19.000 -0.179 0.000 0.805 121 A HN 0.425 nan 8.150 nan 0.000 0.460 122 I N -3.892 116.498 120.570 -0.299 0.000 4.018 122 I HA 0.389 4.559 4.170 -0.001 0.000 0.337 122 I C -0.423 175.640 176.117 -0.091 0.000 1.327 122 I CA -0.236 60.988 61.300 -0.127 0.000 1.100 122 I CB 0.186 37.982 38.000 -0.339 0.000 1.025 122 I HN -0.082 nan 8.210 nan 0.000 0.396 123 L N 2.318 123.302 121.223 -0.399 0.000 2.257 123 L HA 0.493 4.832 4.340 -0.001 0.000 0.290 123 L C -1.124 175.492 176.870 -0.422 0.000 1.044 123 L CA -0.283 54.351 54.840 -0.343 0.000 0.810 123 L CB 0.824 42.518 42.059 -0.607 0.000 1.193 123 L HN 0.031 nan 8.230 nan 0.000 0.425 124 F N 3.563 123.597 119.950 0.139 0.000 2.546 124 F HA 0.498 5.024 4.527 -0.001 0.000 0.320 124 F C -0.320 175.709 175.800 0.382 0.000 1.076 124 F CA -0.805 57.339 58.000 0.238 0.000 0.928 124 F CB 1.862 41.037 39.000 0.292 0.000 1.189 124 F HN 0.142 nan 8.300 nan 0.000 0.465 125 L N 4.882 126.449 121.223 0.573 0.000 2.298 125 L HA 0.554 4.893 4.340 -0.001 0.000 0.284 125 L C -2.440 174.674 176.870 0.406 0.000 1.013 125 L CA -2.864 52.246 54.840 0.451 0.000 0.824 125 L CB 1.215 43.551 42.059 0.462 0.000 1.221 125 L HN 0.261 nan 8.230 nan 0.000 0.418 126 P HA 0.247 nan 4.420 nan 0.000 0.267 126 P C -0.878 176.541 177.300 0.200 0.000 1.205 126 P CA 0.133 63.381 63.100 0.246 0.000 0.765 126 P CB 0.589 32.404 31.700 0.190 0.000 0.828 127 L N 5.112 126.453 121.223 0.196 0.000 2.333 127 L HA 0.589 4.928 4.340 -0.001 0.000 0.263 127 L C -2.362 174.556 176.870 0.080 0.000 1.014 127 L CA -2.702 52.223 54.840 0.141 0.000 0.820 127 L CB 2.394 44.571 42.059 0.197 0.000 1.352 127 L HN 0.151 nan 8.230 nan 0.000 0.421 128 P HA 0.077 nan 4.420 nan 0.000 0.274 128 P C -1.017 176.267 177.300 -0.027 0.000 1.246 128 P CA -0.368 62.736 63.100 0.008 0.000 0.795 128 P CB 0.901 32.600 31.700 -0.000 0.000 1.006 129 V N 0.492 120.376 119.914 -0.050 0.000 2.334 129 V HA 0.426 4.545 4.120 -0.001 0.000 0.267 129 V C 0.099 176.152 176.094 -0.069 0.000 1.040 129 V CA 0.061 62.308 62.300 -0.089 0.000 0.866 129 V CB 0.032 31.794 31.823 -0.102 0.000 1.019 129 V HN 0.592 nan 8.190 nan 0.000 0.468 130 S N 0.000 115.660 115.700 -0.067 0.000 2.498 130 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 130 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 130 S CB 0.000 63.167 63.200 -0.054 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517