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 3lwf_1_B DATA FIRST_RESID -3 DATA SEQUENCE YFQGXKITTK GRYGLTITLE LAKRIGDGPI SLRSIAQDKN LSEHYLEQLI DATA SEQUENCE GPLRNAGIVK SIRGAHGGYV LNGDPEKITA GDIIRTLEGP IVLVESXEDE DATA SEQUENCE EAAQRELWTR XRNAVRDVLD QTTLSDLLKH STDSELTDGY XFYI 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.993 175.900 0.156 0.000 1.272 -3 Y CA 0.000 58.172 58.100 0.119 0.000 1.940 -3 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 -2 F N 3.548 123.479 119.950 -0.030 0.000 2.436 -2 F HA 0.609 5.137 4.527 0.001 0.000 0.340 -2 F C 0.422 176.210 175.800 -0.021 0.000 1.113 -2 F CA -1.062 56.920 58.000 -0.030 0.000 1.022 -2 F CB 2.060 41.034 39.000 -0.043 0.000 1.128 -2 F HN 0.668 nan 8.300 nan 0.000 0.466 -1 Q N 1.800 121.605 119.800 0.008 0.000 2.312 -1 Q HA 0.568 4.909 4.340 0.002 0.000 0.236 -1 Q C 0.465 176.494 176.000 0.049 0.000 0.965 -1 Q CA 0.078 55.889 55.803 0.013 0.000 0.894 -1 Q CB 1.428 30.144 28.738 -0.036 0.000 1.225 -1 Q HN 0.951 nan 8.270 nan 0.000 0.478 3 I N 4.127 124.672 120.570 -0.042 0.000 2.390 3 I HA 0.185 4.356 4.170 0.002 0.000 0.283 3 I C 0.829 176.884 176.117 -0.103 0.000 1.016 3 I CA -0.683 60.580 61.300 -0.062 0.000 1.151 3 I CB 1.635 39.605 38.000 -0.051 0.000 1.293 3 I HN 0.562 nan 8.210 nan 0.000 0.458 4 T N 0.387 114.865 114.554 -0.126 0.000 2.814 4 T HA 0.112 4.463 4.350 0.002 0.000 0.284 4 T C 1.489 176.039 174.700 -0.249 0.000 0.998 4 T CA 0.135 62.121 62.100 -0.189 0.000 0.935 4 T CB 1.093 69.873 68.868 -0.147 0.000 1.167 4 T HN 0.680 nan 8.240 nan 0.000 0.545 5 T N -1.862 112.480 114.554 -0.353 0.000 2.977 5 T HA -0.041 4.310 4.350 0.002 0.000 0.271 5 T C 1.618 176.104 174.700 -0.357 0.000 1.105 5 T CA 0.846 62.592 62.100 -0.590 0.000 1.116 5 T CB -0.498 67.844 68.868 -0.877 0.000 0.878 5 T HN 0.675 nan 8.240 nan 0.000 0.509 6 K N 1.144 121.466 120.400 -0.131 0.000 1.991 6 K HA -0.002 4.319 4.320 0.002 0.000 0.212 6 K C 2.747 179.298 176.600 -0.080 0.000 1.049 6 K CA 1.574 57.812 56.287 -0.080 0.000 0.932 6 K CB -0.813 31.646 32.500 -0.068 0.000 0.717 6 K HN 0.470 nan 8.250 nan 0.000 0.441 7 G N 0.996 109.747 108.800 -0.083 0.000 2.403 7 G HA2 -0.212 3.749 3.960 0.002 0.000 0.216 7 G HA3 -0.212 3.749 3.960 0.002 0.000 0.216 7 G C 1.475 176.356 174.900 -0.031 0.000 1.154 7 G CA 0.411 45.477 45.100 -0.056 0.000 0.784 7 G HN 0.182 nan 8.290 nan 0.000 0.538 8 R N -0.874 119.593 120.500 -0.055 0.000 2.066 8 R HA -0.034 4.307 4.340 0.002 0.000 0.232 8 R C 2.328 178.723 176.300 0.159 0.000 1.131 8 R CA 1.262 57.365 56.100 0.005 0.000 0.955 8 R CB -0.410 29.854 30.300 -0.060 0.000 0.851 8 R HN 0.351 nan 8.270 nan 0.000 0.432 9 Y N 0.248 120.548 120.300 0.000 0.000 2.314 9 Y HA 0.032 4.583 4.550 0.002 0.000 0.293 9 Y C 2.493 178.368 175.900 -0.041 0.000 1.129 9 Y CA 0.597 58.698 58.100 0.001 0.000 1.201 9 Y CB -1.212 37.279 38.460 0.052 0.000 0.999 9 Y HN 0.161 nan 8.280 nan 0.000 0.541 10 G N 0.343 109.200 108.800 0.094 0.000 2.513 10 G HA2 -0.263 3.698 3.960 0.002 0.000 0.219 10 G HA3 -0.263 3.698 3.960 0.002 0.000 0.219 10 G C 1.848 176.755 174.900 0.012 0.000 1.160 10 G CA 1.141 46.246 45.100 0.007 0.000 0.767 10 G HN 0.385 nan 8.290 nan 0.000 0.571 11 L N 0.207 121.448 121.223 0.031 0.000 2.093 11 L HA -0.075 4.266 4.340 0.002 0.000 0.208 11 L C 3.237 180.128 176.870 0.035 0.000 1.085 11 L CA 1.491 56.347 54.840 0.027 0.000 0.755 11 L CB -0.719 41.356 42.059 0.027 0.000 0.904 11 L HN 0.199 nan 8.230 nan 0.000 0.435 12 T N 0.305 114.895 114.554 0.060 0.000 2.684 12 T HA -0.202 4.149 4.350 0.002 0.000 0.267 12 T C 1.869 176.572 174.700 0.006 0.000 1.036 12 T CA 1.548 63.669 62.100 0.036 0.000 1.148 12 T CB -0.226 68.658 68.868 0.026 0.000 0.863 12 T HN 0.178 nan 8.240 nan 0.000 0.436 13 I N 1.568 122.135 120.570 -0.005 0.000 2.113 13 I HA -0.207 3.964 4.170 0.002 0.000 0.238 13 I C 3.017 179.125 176.117 -0.015 0.000 1.070 13 I CA 1.748 63.031 61.300 -0.028 0.000 1.332 13 I CB -0.773 37.187 38.000 -0.065 0.000 1.044 13 I HN 0.395 nan 8.210 nan 0.000 0.402 14 T N -0.278 114.268 114.554 -0.013 0.000 2.833 14 T HA -0.112 4.239 4.350 0.002 0.000 0.269 14 T C 1.854 176.559 174.700 0.009 0.000 1.054 14 T CA 1.005 63.102 62.100 -0.004 0.000 1.135 14 T CB -0.734 68.129 68.868 -0.008 0.000 0.869 14 T HN 0.243 nan 8.240 nan 0.000 0.466 15 L N 0.668 121.899 121.223 0.014 0.000 2.056 15 L HA -0.003 4.338 4.340 0.002 0.000 0.207 15 L C 3.043 179.927 176.870 0.023 0.000 1.078 15 L CA 1.648 56.502 54.840 0.023 0.000 0.749 15 L CB -0.576 41.502 42.059 0.033 0.000 0.901 15 L HN 0.283 nan 8.230 nan 0.000 0.433 16 E N 0.793 121.004 120.200 0.018 0.000 2.077 16 E HA -0.198 4.153 4.350 0.002 0.000 0.193 16 E C 2.156 178.769 176.600 0.023 0.000 0.989 16 E CA 1.383 57.794 56.400 0.019 0.000 0.800 16 E CB -0.263 29.444 29.700 0.012 0.000 0.746 16 E HN 0.377 nan 8.360 nan 0.000 0.452 17 L N -0.184 121.053 121.223 0.023 0.000 2.083 17 L HA -0.128 4.213 4.340 0.002 0.000 0.209 17 L C 2.535 179.421 176.870 0.026 0.000 1.083 17 L CA 1.087 55.946 54.840 0.030 0.000 0.752 17 L CB -0.672 41.409 42.059 0.036 0.000 0.899 17 L HN 0.210 nan 8.230 nan 0.000 0.433 18 A N 0.345 123.178 122.820 0.021 0.000 1.902 18 A HA -0.208 4.113 4.320 0.002 0.000 0.217 18 A C 2.335 179.930 177.584 0.019 0.000 1.181 18 A CA 1.615 53.663 52.037 0.019 0.000 0.623 18 A CB -0.338 18.672 19.000 0.017 0.000 0.818 18 A HN 0.307 nan 8.150 nan 0.000 0.443 19 K N -0.689 119.724 120.400 0.022 0.000 2.103 19 K HA -0.072 4.249 4.320 0.002 0.000 0.207 19 K C 1.061 177.673 176.600 0.019 0.000 1.048 19 K CA 1.112 57.412 56.287 0.021 0.000 0.930 19 K CB -0.062 32.453 32.500 0.026 0.000 0.716 19 K HN 0.260 nan 8.250 nan 0.000 0.444 20 R N 0.634 121.147 120.500 0.021 0.000 2.702 20 R HA 0.105 4.446 4.340 0.002 0.000 0.314 20 R C 1.281 177.593 176.300 0.020 0.000 1.152 20 R CA -0.035 56.078 56.100 0.021 0.000 1.097 20 R CB -0.013 30.302 30.300 0.025 0.000 1.343 20 R HN 0.141 nan 8.270 nan 0.000 0.575 21 I N 0.584 121.165 120.570 0.018 0.000 2.335 21 I HA -0.137 4.034 4.170 0.002 0.000 0.251 21 I C 1.777 177.902 176.117 0.014 0.000 1.129 21 I CA 1.538 62.848 61.300 0.017 0.000 1.402 21 I CB 0.016 38.024 38.000 0.014 0.000 1.069 21 I HN 0.234 nan 8.210 nan 0.000 0.424 22 G N -1.157 107.650 108.800 0.012 0.000 3.141 22 G HA2 -0.042 3.919 3.960 0.002 0.000 0.218 22 G HA3 -0.042 3.919 3.960 0.002 0.000 0.218 22 G C 0.811 175.717 174.900 0.008 0.000 1.170 22 G CA 0.166 45.271 45.100 0.009 0.000 0.769 22 G HN 0.300 nan 8.290 nan 0.000 0.546 23 D N 0.428 120.835 120.400 0.012 0.000 2.349 23 D HA 0.291 4.932 4.640 0.002 0.000 0.214 23 D C 1.631 177.938 176.300 0.012 0.000 1.063 23 D CA 0.910 54.917 54.000 0.011 0.000 0.847 23 D CB 0.865 41.674 40.800 0.015 0.000 0.933 23 D HN 0.408 nan 8.370 nan 0.000 0.513 24 G N 1.278 110.086 108.800 0.013 0.000 2.698 24 G HA2 -0.199 3.762 3.960 0.002 0.000 0.225 24 G HA3 -0.199 3.762 3.960 0.002 0.000 0.225 24 G C -2.577 172.334 174.900 0.018 0.000 1.345 24 G CA -1.172 43.934 45.100 0.010 0.000 0.871 24 G HN -0.009 nan 8.290 nan 0.000 0.540 25 P HA 0.395 nan 4.420 nan 0.000 0.264 25 P C -0.035 177.284 177.300 0.032 0.000 1.193 25 P CA -0.041 63.064 63.100 0.008 0.000 0.763 25 P CB 0.392 32.079 31.700 -0.022 0.000 0.810 26 I N 2.038 122.645 120.570 0.060 0.000 2.404 26 I HA 0.198 4.369 4.170 0.002 0.000 0.293 26 I C 0.835 177.019 176.117 0.111 0.000 0.992 26 I CA -0.806 60.538 61.300 0.074 0.000 1.149 26 I CB 1.305 39.349 38.000 0.074 0.000 1.315 26 I HN 0.314 nan 8.210 nan 0.000 0.446 27 S N 5.916 121.669 115.700 0.087 0.000 2.584 27 S HA 0.408 4.880 4.470 0.002 0.000 0.273 27 S C 1.129 175.798 174.600 0.114 0.000 1.311 27 S CA -0.644 57.620 58.200 0.107 0.000 1.034 27 S CB 1.302 64.538 63.200 0.059 0.000 0.939 27 S HN 0.541 nan 8.310 nan 0.000 0.513 28 L N 1.278 122.587 121.223 0.144 0.000 2.141 28 L HA -0.067 4.274 4.340 0.002 0.000 0.209 28 L C 2.994 179.888 176.870 0.041 0.000 1.094 28 L CA 1.388 56.270 54.840 0.070 0.000 0.763 28 L CB -0.545 41.544 42.059 0.050 0.000 0.908 28 L HN 0.847 nan 8.230 nan 0.000 0.437 29 R N 0.546 121.076 120.500 0.048 0.000 2.096 29 R HA -0.228 4.113 4.340 0.002 0.000 0.240 29 R C 2.609 178.921 176.300 0.020 0.000 1.139 29 R CA 2.160 58.279 56.100 0.031 0.000 0.952 29 R CB -0.230 30.087 30.300 0.027 0.000 0.854 29 R HN 0.452 nan 8.270 nan 0.000 0.436 30 S N -0.071 115.645 115.700 0.026 0.000 2.383 30 S HA -0.102 4.369 4.470 0.002 0.000 0.227 30 S C 2.044 176.650 174.600 0.010 0.000 1.026 30 S CA 1.210 59.421 58.200 0.019 0.000 0.981 30 S CB -0.369 62.847 63.200 0.027 0.000 0.818 30 S HN 0.414 nan 8.310 nan 0.000 0.472 31 I N 2.105 122.679 120.570 0.008 0.000 2.286 31 I HA -0.050 4.121 4.170 0.002 0.000 0.245 31 I C 3.120 179.218 176.117 -0.033 0.000 1.104 31 I CA 0.906 62.199 61.300 -0.012 0.000 1.397 31 I CB -0.761 37.229 38.000 -0.016 0.000 1.072 31 I HN 0.421 nan 8.210 nan 0.000 0.417 32 A N 0.619 123.423 122.820 -0.027 0.000 1.865 32 A HA -0.291 4.030 4.320 0.002 0.000 0.217 32 A C 2.274 179.838 177.584 -0.033 0.000 1.191 32 A CA 1.869 53.884 52.037 -0.036 0.000 0.623 32 A CB -0.773 18.223 19.000 -0.008 0.000 0.826 32 A HN 0.465 nan 8.150 nan 0.000 0.444 33 Q N -1.220 118.571 119.800 -0.015 0.000 2.084 33 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 33 Q C 1.901 177.892 176.000 -0.015 0.000 0.978 33 Q CA 1.620 57.416 55.803 -0.011 0.000 0.844 33 Q CB -0.249 28.488 28.738 -0.001 0.000 0.898 33 Q HN 0.787 nan 8.270 nan 0.000 0.426 34 D N 0.289 120.680 120.400 -0.014 0.000 2.144 34 D HA -0.127 4.514 4.640 0.002 0.000 0.200 34 D C 1.161 177.447 176.300 -0.023 0.000 0.978 34 D CA 0.965 54.958 54.000 -0.012 0.000 0.833 34 D CB 0.282 41.078 40.800 -0.006 0.000 0.961 34 D HN -0.082 nan 8.370 nan 0.000 0.470 35 K N 0.248 120.622 120.400 -0.043 0.000 2.387 35 K HA 0.070 4.391 4.320 0.002 0.000 0.198 35 K C 0.334 176.886 176.600 -0.079 0.000 1.022 35 K CA -0.108 56.141 56.287 -0.065 0.000 1.128 35 K CB -0.061 32.378 32.500 -0.101 0.000 0.853 35 K HN 0.077 nan 8.250 nan 0.000 0.523 36 N N 1.277 119.942 118.700 -0.058 0.000 2.714 36 N HA -0.191 4.550 4.740 0.002 0.000 0.253 36 N C -1.214 174.247 175.510 -0.083 0.000 1.024 36 N CA 0.476 53.495 53.050 -0.051 0.000 0.726 36 N CB -1.442 37.027 38.487 -0.031 0.000 0.908 36 N HN 0.225 nan 8.380 nan 0.000 0.542 37 L N -0.651 120.504 121.223 -0.112 0.000 2.303 37 L HA 0.491 4.832 4.340 0.002 0.000 0.266 37 L C 0.792 177.636 176.870 -0.043 0.000 1.011 37 L CA -1.164 53.585 54.840 -0.152 0.000 0.818 37 L CB 1.674 43.528 42.059 -0.341 0.000 1.326 37 L HN 0.151 nan 8.230 nan 0.000 0.435 38 S N 0.271 115.985 115.700 0.023 0.000 2.481 38 S HA -0.020 4.451 4.470 0.002 0.000 0.282 38 S C 0.990 175.659 174.600 0.115 0.000 1.243 38 S CA -0.157 58.098 58.200 0.092 0.000 1.078 38 S CB 0.412 63.697 63.200 0.142 0.000 0.916 38 S HN 0.758 nan 8.310 nan 0.000 0.495 39 E N 3.371 123.624 120.200 0.089 0.000 2.085 39 E HA -0.264 4.087 4.350 0.002 0.000 0.194 39 E C 1.455 178.140 176.600 0.141 0.000 0.994 39 E CA 1.495 57.947 56.400 0.086 0.000 0.801 39 E CB -0.236 29.506 29.700 0.070 0.000 0.743 39 E HN 0.968 nan 8.360 nan 0.000 0.453 40 H N -0.812 118.296 119.070 0.063 0.000 2.387 40 H HA -0.185 4.372 4.556 0.002 0.000 0.299 40 H C 1.703 177.093 175.328 0.104 0.000 1.099 40 H CA 1.986 58.074 56.048 0.068 0.000 1.315 40 H CB -0.387 29.415 29.762 0.066 0.000 1.380 40 H HN 0.300 nan 8.280 nan 0.000 0.513 41 Y N 0.463 120.775 120.300 0.020 0.000 2.163 41 Y HA -0.117 4.434 4.550 0.002 0.000 0.288 41 Y C 2.282 178.169 175.900 -0.021 0.000 1.136 41 Y CA 1.418 59.503 58.100 -0.025 0.000 1.147 41 Y CB -0.481 38.011 38.460 0.054 0.000 0.987 41 Y HN 0.180 nan 8.280 nan 0.000 0.509 42 L N -0.061 121.150 121.223 -0.021 0.000 2.127 42 L HA -0.238 4.104 4.340 0.002 0.000 0.211 42 L C 2.178 178.942 176.870 -0.177 0.000 1.089 42 L CA 1.745 56.506 54.840 -0.132 0.000 0.757 42 L CB -0.637 41.383 42.059 -0.066 0.000 0.899 42 L HN 0.294 nan 8.230 nan 0.000 0.434 43 E N -0.295 119.837 120.200 -0.113 0.000 2.204 43 E HA -0.214 4.137 4.350 0.002 0.000 0.195 43 E C 2.091 178.591 176.600 -0.166 0.000 0.990 43 E CA 0.787 57.123 56.400 -0.105 0.000 0.821 43 E CB 0.062 29.751 29.700 -0.019 0.000 0.750 43 E HN 0.495 nan 8.360 nan 0.000 0.477 44 Q N -0.236 119.418 119.800 -0.242 0.000 2.389 44 Q HA 0.014 4.355 4.340 0.002 0.000 0.204 44 Q C 2.010 177.850 176.000 -0.266 0.000 0.944 44 Q CA 0.607 56.262 55.803 -0.246 0.000 0.908 44 Q CB 0.245 28.826 28.738 -0.262 0.000 1.002 44 Q HN 0.386 nan 8.270 nan 0.000 0.493 45 L N -0.803 120.230 121.223 -0.317 0.000 2.354 45 L HA 0.058 4.400 4.340 0.002 0.000 0.212 45 L C 1.972 178.713 176.870 -0.215 0.000 1.091 45 L CA 0.046 54.723 54.840 -0.272 0.000 0.828 45 L CB -0.124 41.759 42.059 -0.294 0.000 0.973 45 L HN 0.082 nan 8.230 nan 0.000 0.461 46 I N 0.735 121.157 120.570 -0.246 0.000 2.394 46 I HA -0.092 4.079 4.170 0.002 0.000 0.251 46 I C 2.294 178.293 176.117 -0.196 0.000 1.136 46 I CA 1.072 62.188 61.300 -0.307 0.000 1.425 46 I CB -0.423 37.246 38.000 -0.552 0.000 1.079 46 I HN 0.102 nan 8.210 nan 0.000 0.425 47 G N 1.042 109.762 108.800 -0.133 0.000 2.545 47 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 47 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 47 G C -0.403 174.463 174.900 -0.058 0.000 1.218 47 G CA 1.015 46.076 45.100 -0.066 0.000 0.787 47 G HN 0.280 nan 8.290 nan 0.000 0.571 48 P HA -0.087 nan 4.420 nan 0.000 0.216 48 P C 2.110 179.378 177.300 -0.054 0.000 1.153 48 P CA 0.862 63.926 63.100 -0.060 0.000 0.858 48 P CB -0.154 31.503 31.700 -0.072 0.000 0.789 49 L N -1.228 119.951 121.223 -0.074 0.000 2.017 49 L HA -0.180 4.161 4.340 0.002 0.000 0.208 49 L C 2.822 179.672 176.870 -0.033 0.000 1.073 49 L CA 1.556 56.359 54.840 -0.062 0.000 0.745 49 L CB -0.669 41.334 42.059 -0.094 0.000 0.894 49 L HN -0.091 nan 8.230 nan 0.000 0.432 50 R N 0.353 120.838 120.500 -0.025 0.000 2.073 50 R HA -0.150 4.191 4.340 0.002 0.000 0.234 50 R C 2.061 178.371 176.300 0.018 0.000 1.134 50 R CA 1.679 57.795 56.100 0.027 0.000 0.952 50 R CB -0.138 30.208 30.300 0.075 0.000 0.850 50 R HN 0.400 nan 8.270 nan 0.000 0.433 51 N N 0.582 119.284 118.700 0.003 0.000 2.289 51 N HA -0.127 4.614 4.740 0.002 0.000 0.184 51 N C 1.227 176.736 175.510 -0.003 0.000 1.016 51 N CA 1.320 54.370 53.050 0.001 0.000 0.872 51 N CB -0.177 38.306 38.487 -0.007 0.000 0.973 51 N HN 0.283 nan 8.380 nan 0.000 0.433 52 A N -0.217 122.598 122.820 -0.008 0.000 2.238 52 A HA 0.415 4.737 4.320 0.002 0.000 0.208 52 A C 1.529 179.111 177.584 -0.002 0.000 1.177 52 A CA 0.724 52.756 52.037 -0.008 0.000 0.804 52 A CB -0.371 18.619 19.000 -0.015 0.000 0.823 52 A HN 0.299 nan 8.150 nan 0.000 0.482 53 G N -0.803 108.000 108.800 0.005 0.000 2.143 53 G HA2 -0.287 3.674 3.960 0.002 0.000 0.249 53 G HA3 -0.287 3.674 3.960 0.002 0.000 0.249 53 G C 0.747 175.653 174.900 0.011 0.000 0.981 53 G CA 0.576 45.682 45.100 0.010 0.000 0.665 53 G HN 0.460 nan 8.290 nan 0.000 0.528 54 I N -0.074 120.499 120.570 0.006 0.000 2.584 54 I HA 0.154 4.325 4.170 0.002 0.000 0.255 54 I C 1.535 177.662 176.117 0.017 0.000 1.145 54 I CA 1.462 62.764 61.300 0.004 0.000 1.462 54 I CB 0.130 38.124 38.000 -0.010 0.000 1.102 54 I HN 0.368 nan 8.210 nan 0.000 0.433 55 V N -2.233 117.699 119.914 0.030 0.000 3.001 55 V HA 0.552 4.673 4.120 0.002 0.000 0.314 55 V C -0.777 175.383 176.094 0.109 0.000 1.099 55 V CA -0.942 61.401 62.300 0.073 0.000 0.989 55 V CB 1.989 33.857 31.823 0.074 0.000 1.040 55 V HN -0.032 nan 8.190 nan 0.000 0.434 56 K N 1.683 122.165 120.400 0.137 0.000 2.316 56 K HA 0.664 4.985 4.320 0.002 0.000 0.251 56 K C -0.418 176.245 176.600 0.105 0.000 0.934 56 K CA -0.414 55.936 56.287 0.106 0.000 0.802 56 K CB 2.194 34.721 32.500 0.045 0.000 1.171 56 K HN 1.045 nan 8.250 nan 0.000 0.426 57 S N 1.815 117.517 115.700 0.004 0.000 2.554 57 S HA 0.545 5.016 4.470 0.002 0.000 0.278 57 S C -0.202 174.268 174.600 -0.216 0.000 1.242 57 S CA -0.761 57.263 58.200 -0.294 0.000 1.051 57 S CB 0.507 63.575 63.200 -0.221 0.000 0.986 57 S HN 0.339 nan 8.310 nan 0.000 0.502 58 I N 2.925 123.325 120.570 -0.284 0.000 2.418 58 I HA 0.408 4.579 4.170 0.002 0.000 0.287 58 I C 0.533 176.552 176.117 -0.164 0.000 1.008 58 I CA -0.703 60.501 61.300 -0.161 0.000 1.104 58 I CB 1.810 39.745 38.000 -0.109 0.000 1.264 58 I HN 0.767 nan 8.210 nan 0.000 0.438 59 R N 4.595 125.031 120.500 -0.106 0.000 2.583 59 R HA 0.880 5.221 4.340 0.002 0.000 0.268 59 R C 0.130 176.393 176.300 -0.062 0.000 1.101 59 R CA -0.186 55.861 56.100 -0.088 0.000 1.180 59 R CB 0.645 30.909 30.300 -0.061 0.000 1.128 59 R HN 0.854 nan 8.270 nan 0.000 0.568 60 G N -0.940 107.825 108.800 -0.058 0.000 2.603 60 G HA2 -0.011 3.950 3.960 0.002 0.000 0.686 60 G HA3 -0.011 3.950 3.960 0.002 0.000 0.686 60 G C 0.482 175.333 174.900 -0.082 0.000 1.286 60 G CA 0.109 45.181 45.100 -0.048 0.000 0.871 60 G HN 0.817 nan 8.290 nan 0.000 0.568 61 A N -0.750 121.994 122.820 -0.126 0.000 1.927 61 A HA -0.088 4.233 4.320 0.002 0.000 0.220 61 A C 1.546 178.878 177.584 -0.420 0.000 1.185 61 A CA 2.408 54.266 52.037 -0.298 0.000 0.639 61 A CB -0.499 18.254 19.000 -0.413 0.000 0.820 61 A HN 0.992 nan 8.150 nan 0.000 0.451 62 H N -0.852 118.204 119.070 -0.024 0.000 2.488 62 H HA 0.319 4.876 4.556 0.002 0.000 0.294 62 H C 1.130 176.437 175.328 -0.036 0.000 1.088 62 H CA 0.254 56.288 56.048 -0.023 0.000 1.086 62 H CB -0.411 29.340 29.762 -0.018 0.000 1.569 62 H HN 0.471 nan 8.280 nan 0.000 0.548 63 G N -0.562 108.234 108.800 -0.007 0.000 2.574 63 G HA2 0.529 4.490 3.960 0.002 0.000 0.248 63 G HA3 0.529 4.490 3.960 0.002 0.000 0.248 63 G C 0.340 175.189 174.900 -0.085 0.000 1.422 63 G CA 0.099 45.165 45.100 -0.056 0.000 1.051 63 G HN 0.520 nan 8.290 nan 0.000 0.560 64 G N -2.396 106.278 108.800 -0.210 0.000 2.292 64 G HA2 0.300 4.261 3.960 0.002 0.000 0.194 64 G HA3 0.300 4.261 3.960 0.002 0.000 0.194 64 G C -1.733 172.833 174.900 -0.557 0.000 1.329 64 G CA -0.620 44.333 45.100 -0.244 0.000 1.100 64 G HN 0.726 nan 8.290 nan 0.000 0.470 65 Y N -0.558 119.745 120.300 0.004 0.000 2.545 65 Y HA 0.694 5.245 4.550 0.002 0.000 0.348 65 Y C 0.429 176.331 175.900 0.003 0.000 1.002 65 Y CA -0.377 57.723 58.100 0.001 0.000 1.039 65 Y CB 2.527 40.985 38.460 -0.004 0.000 1.271 65 Y HN 0.895 nan 8.280 nan 0.000 0.467 66 V N 0.269 120.275 119.914 0.154 0.000 2.962 66 V HA 0.622 4.743 4.120 0.002 0.000 0.313 66 V C -1.060 175.087 176.094 0.089 0.000 1.099 66 V CA -1.271 61.084 62.300 0.092 0.000 0.971 66 V CB 1.820 33.670 31.823 0.045 0.000 1.028 66 V HN 0.653 nan 8.190 nan 0.000 0.430 67 L N 2.969 124.228 121.223 0.059 0.000 2.453 67 L HA 0.381 4.722 4.340 0.002 0.000 0.272 67 L C 0.477 177.369 176.870 0.036 0.000 1.182 67 L CA 0.617 55.483 54.840 0.042 0.000 0.858 67 L CB 0.364 42.440 42.059 0.028 0.000 1.120 67 L HN 0.980 nan 8.230 nan 0.000 0.474 68 N N 3.728 122.447 118.700 0.032 0.000 2.415 68 N HA 0.436 5.177 4.740 0.002 0.000 0.250 68 N C 0.390 175.910 175.510 0.017 0.000 1.127 68 N CA 1.020 54.084 53.050 0.025 0.000 0.945 68 N CB 0.229 38.730 38.487 0.024 0.000 1.196 68 N HN 0.908 nan 8.380 nan 0.000 0.499 69 G N 3.242 112.051 108.800 0.015 0.000 2.514 69 G HA2 -0.267 3.694 3.960 0.002 0.000 0.265 69 G HA3 -0.267 3.694 3.960 0.002 0.000 0.265 69 G C -0.805 174.101 174.900 0.010 0.000 1.150 69 G CA 0.060 45.166 45.100 0.011 0.000 0.959 69 G HN 0.651 nan 8.290 nan 0.000 0.556 70 D N 1.738 122.142 120.400 0.008 0.000 2.303 70 D HA 0.570 5.211 4.640 0.002 0.000 0.236 70 D C -1.028 175.276 176.300 0.006 0.000 1.068 70 D CA -1.888 52.116 54.000 0.006 0.000 0.830 70 D CB 1.698 42.501 40.800 0.005 0.000 1.109 70 D HN -0.001 nan 8.370 nan 0.000 0.496 71 P HA -0.085 nan 4.420 nan 0.000 0.222 71 P C 0.708 178.011 177.300 0.004 0.000 1.147 71 P CA 0.812 63.916 63.100 0.006 0.000 0.790 71 P CB 0.493 32.197 31.700 0.007 0.000 0.780 72 E N -0.461 119.741 120.200 0.003 0.000 2.481 72 E HA -0.016 4.335 4.350 0.002 0.000 0.195 72 E C 1.470 178.071 176.600 0.002 0.000 1.047 72 E CA 0.624 57.025 56.400 0.002 0.000 0.867 72 E CB 0.076 29.776 29.700 0.001 0.000 0.858 72 E HN 0.432 nan 8.360 nan 0.000 0.513 73 K N 0.029 120.430 120.400 0.002 0.000 2.387 73 K HA 0.239 4.560 4.320 0.002 0.000 0.197 73 K C 0.885 177.486 176.600 0.002 0.000 1.127 73 K CA -0.040 56.248 56.287 0.002 0.000 0.950 73 K CB 0.929 33.431 32.500 0.002 0.000 1.017 73 K HN 0.015 nan 8.250 nan 0.000 0.519 74 I N 3.409 123.981 120.570 0.002 0.000 2.471 74 I HA -0.039 4.132 4.170 0.002 0.000 0.286 74 I C 0.825 176.942 176.117 0.000 0.000 1.079 74 I CA -0.029 61.272 61.300 0.001 0.000 1.398 74 I CB 0.878 38.880 38.000 0.002 0.000 1.403 74 I HN 0.144 nan 8.210 nan 0.000 0.530 75 T N 2.495 117.048 114.554 -0.002 0.000 2.912 75 T HA 0.506 4.857 4.350 0.002 0.000 0.280 75 T C 1.059 175.756 174.700 -0.005 0.000 0.989 75 T CA -0.307 61.791 62.100 -0.003 0.000 0.995 75 T CB 1.880 70.746 68.868 -0.003 0.000 1.077 75 T HN 0.597 nan 8.240 nan 0.000 0.531 76 A N 0.980 123.796 122.820 -0.006 0.000 1.930 76 A HA 0.192 4.513 4.320 0.002 0.000 0.217 76 A C 2.411 179.987 177.584 -0.014 0.000 1.175 76 A CA 1.686 53.717 52.037 -0.010 0.000 0.627 76 A CB -1.638 17.354 19.000 -0.013 0.000 0.815 76 A HN 1.105 nan 8.150 nan 0.000 0.443 77 G N -0.172 108.621 108.800 -0.012 0.000 2.422 77 G HA2 -0.243 3.718 3.960 0.002 0.000 0.218 77 G HA3 -0.243 3.718 3.960 0.002 0.000 0.218 77 G C 1.155 176.047 174.900 -0.014 0.000 1.146 77 G CA 1.153 46.245 45.100 -0.014 0.000 0.769 77 G HN 0.449 nan 8.290 nan 0.000 0.547 78 D N 0.765 121.158 120.400 -0.012 0.000 2.106 78 D HA -0.135 4.506 4.640 0.002 0.000 0.191 78 D C 2.548 178.837 176.300 -0.018 0.000 0.997 78 D CA 0.854 54.846 54.000 -0.012 0.000 0.834 78 D CB -0.089 40.705 40.800 -0.009 0.000 0.956 78 D HN 0.207 nan 8.370 nan 0.000 0.448 79 I N 0.966 121.525 120.570 -0.018 0.000 2.193 79 I HA -0.170 4.001 4.170 0.002 0.000 0.240 79 I C 2.477 178.577 176.117 -0.028 0.000 1.084 79 I CA 0.576 61.862 61.300 -0.023 0.000 1.365 79 I CB -1.047 36.942 38.000 -0.018 0.000 1.064 79 I HN 0.008 nan 8.210 nan 0.000 0.410 80 I N 1.000 121.555 120.570 -0.026 0.000 2.179 80 I HA -0.217 3.954 4.170 0.002 0.000 0.242 80 I C 2.652 178.749 176.117 -0.032 0.000 1.088 80 I CA 1.373 62.655 61.300 -0.031 0.000 1.357 80 I CB -1.079 36.903 38.000 -0.030 0.000 1.051 80 I HN 0.291 nan 8.210 nan 0.000 0.409 81 R N -0.160 120.324 120.500 -0.027 0.000 2.189 81 R HA -0.071 4.270 4.340 0.002 0.000 0.223 81 R C 2.126 178.409 176.300 -0.028 0.000 1.092 81 R CA 1.317 57.402 56.100 -0.026 0.000 0.989 81 R CB -0.483 29.805 30.300 -0.020 0.000 0.876 81 R HN 0.366 nan 8.270 nan 0.000 0.457 82 T N 1.381 115.917 114.554 -0.030 0.000 2.777 82 T HA -0.013 4.338 4.350 0.002 0.000 0.266 82 T C 1.831 176.505 174.700 -0.043 0.000 1.040 82 T CA 0.966 63.045 62.100 -0.034 0.000 1.141 82 T CB 0.057 68.905 68.868 -0.034 0.000 0.868 82 T HN 0.139 nan 8.240 nan 0.000 0.444 83 L N -0.292 120.902 121.223 -0.049 0.000 2.408 83 L HA 0.210 4.551 4.340 0.002 0.000 0.215 83 L C 1.023 177.859 176.870 -0.056 0.000 1.081 83 L CA 0.384 55.187 54.840 -0.061 0.000 0.840 83 L CB 0.143 42.159 42.059 -0.071 0.000 1.002 83 L HN 0.092 nan 8.230 nan 0.000 0.468 84 E N 0.543 120.714 120.200 -0.049 0.000 2.283 84 E HA 0.291 4.642 4.350 0.002 0.000 0.267 84 E C 0.053 176.629 176.600 -0.039 0.000 1.045 84 E CA -0.148 56.224 56.400 -0.047 0.000 0.884 84 E CB 1.287 30.960 29.700 -0.046 0.000 1.106 84 E HN 0.081 nan 8.360 nan 0.000 0.408 85 G N 1.612 110.389 108.800 -0.038 0.000 2.712 85 G HA2 0.174 4.135 3.960 0.002 0.000 0.258 85 G HA3 0.174 4.135 3.960 0.002 0.000 0.258 85 G C -2.217 172.665 174.900 -0.030 0.000 1.241 85 G CA -0.763 44.318 45.100 -0.032 0.000 0.923 85 G HN 0.271 nan 8.290 nan 0.000 0.548 86 P HA 0.143 nan 4.420 nan 0.000 0.264 86 P C -0.411 176.872 177.300 -0.027 0.000 1.193 86 P CA 0.351 63.437 63.100 -0.024 0.000 0.763 86 P CB 0.520 32.207 31.700 -0.021 0.000 0.810 87 I N 3.337 123.890 120.570 -0.027 0.000 2.339 87 I HA 0.165 4.336 4.170 0.002 0.000 0.290 87 I C -0.114 175.984 176.117 -0.032 0.000 0.994 87 I CA -0.930 60.351 61.300 -0.031 0.000 1.191 87 I CB 1.446 39.428 38.000 -0.031 0.000 1.343 87 I HN -0.006 nan 8.210 nan 0.000 0.458 88 V N 7.119 127.010 119.914 -0.039 0.000 2.432 88 V HA 0.029 4.150 4.120 0.002 0.000 0.271 88 V C 0.823 176.883 176.094 -0.058 0.000 1.046 88 V CA -0.264 62.006 62.300 -0.050 0.000 0.945 88 V CB 1.409 33.196 31.823 -0.060 0.000 0.992 88 V HN 0.637 nan 8.190 nan 0.000 0.471 89 L N 6.431 127.619 121.223 -0.058 0.000 2.068 89 L HA 0.312 4.653 4.340 0.002 0.000 0.204 89 L C 0.585 177.381 176.870 -0.123 0.000 1.076 89 L CA 1.795 56.598 54.840 -0.062 0.000 0.753 89 L CB 0.447 42.488 42.059 -0.030 0.000 0.910 89 L HN 0.485 nan 8.230 nan 0.000 0.439 90 V N -0.510 119.294 119.914 -0.183 0.000 3.048 90 V HA 0.388 4.509 4.120 0.002 0.000 0.303 90 V C -1.348 174.534 176.094 -0.352 0.000 1.214 90 V CA -0.762 61.323 62.300 -0.358 0.000 0.984 90 V CB 2.018 33.468 31.823 -0.621 0.000 1.054 90 V HN 0.319 nan 8.190 nan 0.000 0.430 91 E N 3.077 123.055 120.200 -0.371 0.000 2.179 91 E HA 0.615 4.966 4.350 0.002 0.000 0.275 91 E C -0.595 175.814 176.600 -0.318 0.000 0.945 91 E CA -0.310 55.933 56.400 -0.261 0.000 0.792 91 E CB 2.008 31.616 29.700 -0.154 0.000 1.125 91 E HN 0.787 nan 8.360 nan 0.000 0.397 95 D N 1.850 122.276 120.400 0.044 0.000 2.310 95 D HA -0.095 4.546 4.640 0.002 0.000 0.212 95 D C 0.385 176.713 176.300 0.047 0.000 0.965 95 D CA 0.668 54.692 54.000 0.040 0.000 0.879 95 D CB -0.151 40.671 40.800 0.036 0.000 0.921 95 D HN 0.141 nan 8.370 nan 0.000 0.510 96 E N 0.420 120.662 120.200 0.069 0.000 2.398 96 E HA 0.151 4.502 4.350 0.002 0.000 0.263 96 E C -0.026 176.602 176.600 0.048 0.000 1.046 96 E CA 0.129 56.575 56.400 0.076 0.000 0.908 96 E CB 0.725 30.514 29.700 0.147 0.000 0.963 96 E HN 0.350 nan 8.360 nan 0.000 0.431 97 E N 0.393 120.605 120.200 0.019 0.000 2.259 97 E HA 0.326 4.677 4.350 0.002 0.000 0.257 97 E C 0.655 177.243 176.600 -0.019 0.000 0.998 97 E CA -0.450 55.951 56.400 0.002 0.000 0.866 97 E CB 0.958 30.654 29.700 -0.007 0.000 1.220 97 E HN 0.556 nan 8.360 nan 0.000 0.415 98 A N 0.944 123.752 122.820 -0.020 0.000 1.958 98 A HA -0.276 4.045 4.320 0.002 0.000 0.221 98 A C 2.120 179.663 177.584 -0.069 0.000 1.178 98 A CA 2.441 54.460 52.037 -0.030 0.000 0.642 98 A CB -1.041 17.947 19.000 -0.021 0.000 0.816 98 A HN 0.628 nan 8.150 nan 0.000 0.453 99 A N -1.201 121.572 122.820 -0.079 0.000 1.898 99 A HA -0.188 4.133 4.320 0.002 0.000 0.216 99 A C 2.158 179.625 177.584 -0.196 0.000 1.181 99 A CA 1.553 53.524 52.037 -0.110 0.000 0.620 99 A CB -0.495 18.452 19.000 -0.088 0.000 0.819 99 A HN 0.635 nan 8.150 nan 0.000 0.442 100 Q N -0.791 118.873 119.800 -0.227 0.000 2.079 100 Q HA -0.123 4.218 4.340 0.002 0.000 0.200 100 Q C 2.322 177.919 176.000 -0.672 0.000 0.974 100 Q CA 1.103 56.643 55.803 -0.438 0.000 0.840 100 Q CB -0.229 28.346 28.738 -0.271 0.000 0.898 100 Q HN 0.581 nan 8.270 nan 0.000 0.430 101 R N 0.589 120.903 120.500 -0.311 0.000 2.127 101 R HA -0.196 4.145 4.340 0.002 0.000 0.238 101 R C 2.108 178.319 176.300 -0.149 0.000 1.134 101 R CA 1.431 57.449 56.100 -0.137 0.000 0.975 101 R CB -0.079 30.233 30.300 0.020 0.000 0.865 101 R HN 0.238 nan 8.270 nan 0.000 0.447 102 E N 0.918 121.009 120.200 -0.181 0.000 2.106 102 E HA -0.173 4.178 4.350 0.002 0.000 0.192 102 E C 1.774 178.286 176.600 -0.145 0.000 0.984 102 E CA 0.789 57.117 56.400 -0.119 0.000 0.806 102 E CB -0.212 29.427 29.700 -0.102 0.000 0.750 102 E HN 0.139 nan 8.360 nan 0.000 0.458 103 L N -0.233 120.801 121.223 -0.314 0.000 2.017 103 L HA -0.066 4.275 4.340 0.002 0.000 0.208 103 L C 1.951 178.791 176.870 -0.050 0.000 1.073 103 L CA 1.949 56.613 54.840 -0.293 0.000 0.745 103 L CB -0.778 40.943 42.059 -0.563 0.000 0.894 103 L HN 0.356 nan 8.230 nan 0.000 0.432 104 W N -0.873 120.433 121.300 0.009 0.000 2.358 104 W HA -0.205 4.456 4.660 0.002 0.000 0.303 104 W C 2.353 178.876 176.519 0.008 0.000 1.208 104 W CA 0.713 58.063 57.345 0.009 0.000 1.274 104 W CB -0.941 28.523 29.460 0.008 0.000 1.138 104 W HN 0.056 nan 8.180 nan 0.000 0.515 105 T N 0.452 115.130 114.554 0.206 0.000 2.684 105 T HA -0.141 4.210 4.350 0.002 0.000 0.267 105 T C 1.138 175.890 174.700 0.087 0.000 1.036 105 T CA 0.933 63.103 62.100 0.116 0.000 1.148 105 T CB -0.289 68.617 68.868 0.063 0.000 0.863 105 T HN 0.015 nan 8.240 nan 0.000 0.436 109 N N 1.868 120.597 118.700 0.049 0.000 2.149 109 N HA -0.063 4.678 4.740 0.002 0.000 0.188 109 N C 1.556 177.084 175.510 0.030 0.000 1.019 109 N CA 1.891 54.962 53.050 0.034 0.000 0.857 109 N CB -0.232 38.274 38.487 0.032 0.000 0.997 109 N HN 0.418 nan 8.380 nan 0.000 0.426 110 A N 0.336 123.178 122.820 0.036 0.000 1.897 110 A HA -0.020 4.301 4.320 0.002 0.000 0.215 110 A C 2.454 180.053 177.584 0.024 0.000 1.181 110 A CA 1.089 53.144 52.037 0.031 0.000 0.620 110 A CB -0.642 18.381 19.000 0.038 0.000 0.821 110 A HN 0.095 nan 8.150 nan 0.000 0.443 111 V N 0.087 120.016 119.914 0.026 0.000 2.358 111 V HA -0.217 3.905 4.120 0.002 0.000 0.246 111 V C 2.633 178.730 176.094 0.006 0.000 1.047 111 V CA 2.190 64.498 62.300 0.014 0.000 1.035 111 V CB -0.813 31.018 31.823 0.013 0.000 0.658 111 V HN 0.680 nan 8.190 nan 0.000 0.452 112 R N 0.295 120.801 120.500 0.011 0.000 2.073 112 R HA -0.191 4.150 4.340 0.002 0.000 0.234 112 R C 2.006 178.309 176.300 0.005 0.000 1.134 112 R CA 2.121 58.225 56.100 0.006 0.000 0.952 112 R CB -0.377 29.929 30.300 0.010 0.000 0.850 112 R HN 0.477 nan 8.270 nan 0.000 0.433 113 D N -0.069 120.336 120.400 0.009 0.000 2.144 113 D HA -0.134 4.507 4.640 0.002 0.000 0.199 113 D C 1.942 178.245 176.300 0.005 0.000 0.984 113 D CA 1.171 55.175 54.000 0.008 0.000 0.834 113 D CB -0.172 40.634 40.800 0.011 0.000 0.955 113 D HN 0.111 nan 8.370 nan 0.000 0.465 114 V N 1.007 120.923 119.914 0.004 0.000 2.287 114 V HA -0.222 3.899 4.120 0.002 0.000 0.248 114 V C 2.656 178.747 176.094 -0.005 0.000 1.053 114 V CA 1.179 63.478 62.300 -0.000 0.000 1.027 114 V CB -0.450 31.370 31.823 -0.004 0.000 0.646 114 V HN 0.218 nan 8.190 nan 0.000 0.447 115 L N -0.169 121.050 121.223 -0.007 0.000 2.083 115 L HA -0.183 4.158 4.340 0.002 0.000 0.209 115 L C 2.120 178.986 176.870 -0.007 0.000 1.083 115 L CA 1.543 56.377 54.840 -0.010 0.000 0.752 115 L CB -0.540 41.512 42.059 -0.012 0.000 0.899 115 L HN 0.387 nan 8.230 nan 0.000 0.433 116 D N -1.100 119.298 120.400 -0.003 0.000 2.348 116 D HA -0.078 4.563 4.640 0.002 0.000 0.211 116 D C 1.810 178.110 176.300 -0.000 0.000 0.998 116 D CA 0.697 54.696 54.000 -0.002 0.000 0.873 116 D CB 0.263 41.063 40.800 0.000 0.000 0.925 116 D HN 0.426 nan 8.370 nan 0.000 0.524 117 Q N -0.559 119.242 119.800 0.001 0.000 2.246 117 Q HA 0.131 4.472 4.340 0.002 0.000 0.222 117 Q C -0.145 175.856 176.000 0.002 0.000 0.851 117 Q CA 0.227 56.031 55.803 0.002 0.000 0.945 117 Q CB 1.162 29.902 28.738 0.004 0.000 1.122 117 Q HN -0.033 nan 8.270 nan 0.000 0.508 118 T N 2.168 116.722 114.554 0.000 0.000 2.743 118 T HA 0.249 4.600 4.350 0.002 0.000 0.293 118 T C 0.263 174.963 174.700 0.001 0.000 0.945 118 T CA -0.322 61.779 62.100 0.001 0.000 1.030 118 T CB 1.062 69.929 68.868 -0.002 0.000 0.912 118 T HN 0.197 nan 8.240 nan 0.000 0.483 119 T N 1.021 115.577 114.554 0.002 0.000 2.897 119 T HA 0.492 4.843 4.350 0.002 0.000 0.278 119 T C 1.615 176.319 174.700 0.005 0.000 0.981 119 T CA -1.065 61.037 62.100 0.003 0.000 0.973 119 T CB 0.665 69.535 68.868 0.002 0.000 1.092 119 T HN 0.363 nan 8.240 nan 0.000 0.543 120 L N 0.463 121.689 121.223 0.006 0.000 2.083 120 L HA -0.098 4.243 4.340 0.002 0.000 0.209 120 L C 3.085 179.962 176.870 0.012 0.000 1.083 120 L CA 1.251 56.098 54.840 0.011 0.000 0.752 120 L CB -0.789 41.276 42.059 0.010 0.000 0.899 120 L HN 0.748 nan 8.230 nan 0.000 0.433 121 S N -0.334 115.369 115.700 0.006 0.000 2.368 121 S HA -0.181 4.290 4.470 0.002 0.000 0.225 121 S C 1.514 176.112 174.600 -0.004 0.000 1.030 121 S CA 1.306 59.506 58.200 -0.000 0.000 0.999 121 S CB -0.295 62.903 63.200 -0.003 0.000 0.844 121 S HN 0.444 nan 8.310 nan 0.000 0.459 122 D N 1.687 122.087 120.400 -0.000 0.000 2.104 122 D HA -0.069 4.572 4.640 0.002 0.000 0.194 122 D C 1.913 178.220 176.300 0.011 0.000 0.994 122 D CA 0.882 54.882 54.000 0.001 0.000 0.830 122 D CB -0.397 40.406 40.800 0.006 0.000 0.959 122 D HN 0.322 nan 8.370 nan 0.000 0.452 123 L N 0.244 121.481 121.223 0.024 0.000 2.056 123 L HA -0.117 4.224 4.340 0.002 0.000 0.207 123 L C 2.617 179.537 176.870 0.083 0.000 1.078 123 L CA 0.597 55.469 54.840 0.053 0.000 0.749 123 L CB -0.403 41.683 42.059 0.044 0.000 0.901 123 L HN 0.034 nan 8.230 nan 0.000 0.433 124 L N -0.210 121.041 121.223 0.047 0.000 2.083 124 L HA -0.215 4.126 4.340 0.002 0.000 0.209 124 L C 2.568 179.382 176.870 -0.093 0.000 1.083 124 L CA 1.331 56.198 54.840 0.045 0.000 0.752 124 L CB -0.455 41.616 42.059 0.020 0.000 0.899 124 L HN 0.235 nan 8.230 nan 0.000 0.433 125 K N -0.489 119.828 120.400 -0.138 0.000 2.147 125 K HA -0.153 4.168 4.320 0.002 0.000 0.205 125 K C 0.291 176.585 176.600 -0.510 0.000 1.049 125 K CA 0.924 57.044 56.287 -0.278 0.000 0.936 125 K CB -0.463 31.960 32.500 -0.129 0.000 0.722 125 K HN 0.505 nan 8.250 nan 0.000 0.446 126 H N -0.403 118.679 119.070 0.019 0.000 2.315 126 H HA -0.154 4.403 4.556 0.002 0.000 0.324 126 H C 0.406 175.750 175.328 0.028 0.000 0.996 126 H CA 0.540 56.603 56.048 0.025 0.000 1.090 126 H CB -2.522 27.258 29.762 0.031 0.000 1.580 126 H HN 0.207 nan 8.280 nan 0.000 0.374 127 S N -1.771 113.963 115.700 0.056 0.000 2.548 127 S HA 0.072 4.543 4.470 0.002 0.000 0.215 127 S C 0.615 175.259 174.600 0.073 0.000 0.976 127 S CA 0.141 58.371 58.200 0.049 0.000 0.908 127 S CB 0.423 63.624 63.200 0.003 0.000 0.781 127 S HN 0.580 nan 8.310 nan 0.000 0.519 128 T N 3.505 118.110 114.554 0.085 0.000 2.817 128 T HA 0.251 4.602 4.350 0.002 0.000 0.293 128 T C -0.517 174.238 174.700 0.091 0.000 0.964 128 T CA -0.455 61.691 62.100 0.076 0.000 1.085 128 T CB 0.960 69.871 68.868 0.071 0.000 0.921 128 T HN 0.187 nan 8.240 nan 0.000 0.502 129 D N 2.206 122.651 120.400 0.075 0.000 2.472 129 D HA -0.004 4.637 4.640 0.002 0.000 0.248 129 D C 1.444 177.798 176.300 0.090 0.000 1.174 129 D CA 0.039 54.082 54.000 0.071 0.000 0.883 129 D CB 0.759 41.589 40.800 0.050 0.000 1.149 129 D HN 0.523 nan 8.370 nan 0.000 0.488 130 S N 3.422 119.182 115.700 0.101 0.000 2.402 130 S HA -0.189 4.282 4.470 0.002 0.000 0.229 130 S C 0.912 175.551 174.600 0.066 0.000 1.021 130 S CA 1.197 59.488 58.200 0.151 0.000 0.974 130 S CB -0.361 62.927 63.200 0.146 0.000 0.800 130 S HN 0.752 nan 8.310 nan 0.000 0.484 131 E N -0.968 119.242 120.200 0.016 0.000 3.799 131 E HA -0.170 4.181 4.350 0.002 0.000 0.320 131 E C -1.043 175.509 176.600 -0.079 0.000 0.760 131 E CA 0.639 57.030 56.400 -0.016 0.000 1.153 131 E CB -1.905 27.802 29.700 0.011 0.000 1.589 131 E HN 0.398 nan 8.360 nan 0.000 0.448 132 L N 2.019 123.151 121.223 -0.151 0.000 2.462 132 L HA 0.047 4.388 4.340 0.002 0.000 0.283 132 L C 2.013 178.793 176.870 -0.150 0.000 1.166 132 L CA 1.568 56.270 54.840 -0.230 0.000 0.964 132 L CB 0.211 42.037 42.059 -0.388 0.000 1.294 132 L HN 0.249 nan 8.230 nan 0.000 0.449 133 T N -0.860 113.629 114.554 -0.107 0.000 2.915 133 T HA -0.050 4.301 4.350 0.002 0.000 0.269 133 T C 0.410 175.047 174.700 -0.105 0.000 1.071 133 T CA 1.168 63.219 62.100 -0.082 0.000 1.132 133 T CB -0.256 68.579 68.868 -0.055 0.000 0.878 133 T HN 0.667 nan 8.240 nan 0.000 0.479 134 D N -2.583 117.733 120.400 -0.141 0.000 2.692 134 D HA 0.506 5.147 4.640 0.002 0.000 0.290 134 D C 0.345 176.483 176.300 -0.270 0.000 1.281 134 D CA -0.342 53.545 54.000 -0.188 0.000 0.804 134 D CB 0.566 41.290 40.800 -0.127 0.000 1.331 134 D HN 0.407 nan 8.370 nan 0.000 0.432 135 G N -1.135 107.427 108.800 -0.396 0.000 2.641 135 G HA2 -0.041 3.920 3.960 0.002 0.000 0.254 135 G HA3 -0.041 3.920 3.960 0.002 0.000 0.254 135 G C -1.077 173.396 174.900 -0.713 0.000 1.315 135 G CA 0.357 45.146 45.100 -0.519 0.000 0.907 135 G HN 0.619 nan 8.290 nan 0.000 0.572 139 Y N 3.885 124.229 120.300 0.074 0.000 2.299 139 Y HA 0.611 5.162 4.550 0.001 0.000 0.326 139 Y C 0.982 176.929 175.900 0.078 0.000 1.164 139 Y CA -1.038 57.097 58.100 0.059 0.000 1.234 139 Y CB 0.729 39.195 38.460 0.011 0.000 1.219 139 Y HN 0.469 nan 8.280 nan 0.000 0.497 140 I N 0.000 120.708 120.570 0.230 0.000 2.984 140 I HA 0.000 4.171 4.170 0.002 0.000 0.288 140 I CA 0.000 61.396 61.300 0.160 0.000 1.566 140 I CB 0.000 38.078 38.000 0.130 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494