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 1spr_1_B DATA FIRST_RESID 1 DATA SEQUENCE QAEEWYFGKI TRRESERLLL NPENPRGTFL VRESETTKGA YCLSVSDFDN DATA SEQUENCE AKGLNVKHYK IRKLDSGGFY ITSRTQFSSL QQLVAYYSKH ADGLCHRLTN DATA SEQUENCE VCPT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.839 176.000 -0.269 0.000 1.003 1 Q CA 0.000 55.699 55.803 -0.174 0.000 1.022 1 Q CB 0.000 28.519 28.738 -0.366 0.000 1.108 2 A N -1.617 121.071 122.820 -0.220 0.000 2.583 2 A HA 0.154 nan 4.320 nan 0.000 0.292 2 A C -2.169 175.021 177.584 -0.656 0.000 1.045 2 A CA 0.075 51.750 52.037 -0.604 0.000 0.672 2 A CB 1.766 20.552 19.000 -0.358 0.000 1.283 2 A HN -0.627 7.495 8.150 -0.046 0.000 0.419 3 E N -1.709 117.892 120.200 -0.998 0.000 1.303 3 E HA -0.057 nan 4.350 nan 0.000 0.194 3 E C -0.112 176.029 176.600 -0.765 0.000 2.170 3 E CA 0.036 56.019 56.400 -0.695 0.000 1.267 3 E CB 0.469 29.915 29.700 -0.423 0.000 1.182 3 E HN -0.142 7.511 8.360 -1.179 0.000 0.737 4 E N 2.587 122.512 120.200 -0.458 0.000 2.086 4 E HA -0.249 nan 4.350 nan 0.000 0.205 4 E C 0.643 177.157 176.600 -0.143 0.000 1.027 4 E CA 3.162 59.417 56.400 -0.241 0.000 0.830 4 E CB -0.774 28.885 29.700 -0.067 0.000 0.751 4 E HN 0.278 8.445 8.360 -0.322 0.000 0.456 5 W N -6.293 115.045 121.300 0.064 0.000 2.359 5 W HA -0.248 nan 4.660 nan 0.000 0.275 5 W C -0.400 176.276 176.519 0.260 0.000 1.217 5 W CA -0.552 56.814 57.345 0.035 0.000 1.196 5 W CB -0.636 28.814 29.460 -0.018 0.000 1.129 5 W HN -0.422 7.603 8.180 -0.259 0.000 0.566 6 Y N 0.890 121.201 120.300 0.019 0.000 2.452 6 Y HA -0.103 nan 4.550 nan 0.000 0.348 6 Y C -0.788 175.223 175.900 0.184 0.000 0.985 6 Y CA -0.436 57.738 58.100 0.123 0.000 1.214 6 Y CB -0.130 38.151 38.460 -0.299 0.000 1.136 6 Y HN -0.576 7.414 8.280 -0.407 0.047 0.523 7 F N 7.127 126.790 119.950 -0.478 0.000 2.693 7 F HA 0.049 nan 4.527 nan 0.000 0.303 7 F C 0.667 176.120 175.800 -0.579 0.000 1.097 7 F CA -1.420 56.329 58.000 -0.419 0.000 1.330 7 F CB -0.499 38.386 39.000 -0.192 0.000 1.067 7 F HN 0.310 8.741 8.300 0.218 0.000 0.565 8 G N 0.662 108.826 108.800 -1.061 0.000 2.602 8 G HA2 -0.535 nan 3.960 nan 0.000 0.306 8 G HA3 -0.535 nan 3.960 nan 0.000 0.306 8 G C 0.977 175.823 174.900 -0.091 0.000 1.301 8 G CA 0.940 45.718 45.100 -0.537 0.000 0.974 8 G HN -0.200 6.630 8.290 -2.342 0.055 0.547 9 K N 3.138 123.537 120.400 -0.002 0.000 3.354 9 K HA -0.098 nan 4.320 nan 0.000 0.295 9 K C 0.373 176.993 176.600 0.032 0.000 0.831 9 K CA -0.234 56.074 56.287 0.035 0.000 1.056 9 K CB -1.939 30.581 32.500 0.035 0.000 1.090 9 K HN 0.023 8.273 8.250 -0.001 0.000 0.410 10 I N -4.495 116.105 120.570 0.049 0.000 3.432 10 I HA 0.247 nan 4.170 nan 0.000 0.291 10 I C -0.267 175.883 176.117 0.055 0.000 1.127 10 I CA -1.264 60.073 61.300 0.063 0.000 0.962 10 I CB 1.250 39.318 38.000 0.114 0.000 1.550 10 I HN -0.542 7.632 8.210 0.053 0.068 0.736 11 T N -6.503 108.079 114.554 0.048 0.000 2.943 11 T HA 0.323 nan 4.350 nan 0.000 0.284 11 T C 0.678 175.402 174.700 0.040 0.000 1.015 11 T CA -1.803 60.319 62.100 0.036 0.000 1.042 11 T CB 3.045 71.926 68.868 0.022 0.000 1.055 11 T HN -0.332 7.938 8.240 0.050 0.000 0.500 12 R N 3.085 123.598 120.500 0.023 0.000 2.127 12 R HA -0.396 nan 4.340 nan 0.000 0.238 12 R C 1.469 177.784 176.300 0.025 0.000 1.134 12 R CA 3.868 59.979 56.100 0.018 0.000 0.975 12 R CB -0.041 30.202 30.300 -0.094 0.000 0.865 12 R HN 0.662 8.937 8.270 0.008 0.000 0.447 13 R N -2.168 118.338 120.500 0.009 0.000 2.115 13 R HA -0.196 nan 4.340 nan 0.000 0.226 13 R C 2.210 178.525 176.300 0.024 0.000 1.100 13 R CA 2.515 58.622 56.100 0.012 0.000 0.980 13 R CB -0.913 29.389 30.300 0.004 0.000 0.875 13 R HN -0.007 8.247 8.270 0.003 0.018 0.445 14 E N -0.550 119.667 120.200 0.029 0.000 2.072 14 E HA -0.194 nan 4.350 nan 0.000 0.190 14 E C 2.338 178.956 176.600 0.029 0.000 0.982 14 E CA 2.497 58.918 56.400 0.035 0.000 0.803 14 E CB -0.382 29.348 29.700 0.049 0.000 0.755 14 E HN -0.025 8.242 8.360 0.030 0.111 0.453 15 S N -0.081 115.632 115.700 0.023 0.000 2.368 15 S HA -0.350 nan 4.470 nan 0.000 0.225 15 S C 2.175 176.771 174.600 -0.006 0.000 1.030 15 S CA 3.429 61.612 58.200 -0.028 0.000 0.999 15 S CB -0.206 62.985 63.200 -0.014 0.000 0.844 15 S HN 0.269 8.602 8.310 0.038 0.000 0.459 16 E N 2.017 122.246 120.200 0.049 0.000 2.110 16 E HA -0.324 nan 4.350 nan 0.000 0.193 16 E C 2.171 178.784 176.600 0.022 0.000 0.988 16 E CA 2.914 59.345 56.400 0.051 0.000 0.804 16 E CB -0.223 29.517 29.700 0.067 0.000 0.745 16 E HN -0.430 7.969 8.360 0.066 0.000 0.458 17 R N -0.879 119.632 120.500 0.019 0.000 2.081 17 R HA -0.228 nan 4.340 nan 0.000 0.235 17 R C 2.187 178.493 176.300 0.010 0.000 1.131 17 R CA 2.581 58.690 56.100 0.015 0.000 0.960 17 R CB -0.197 30.114 30.300 0.019 0.000 0.856 17 R HN -0.495 7.683 8.270 0.023 0.105 0.436 18 L N -2.185 119.041 121.223 0.005 0.000 2.072 18 L HA -0.240 nan 4.340 nan 0.000 0.205 18 L C 2.499 179.357 176.870 -0.019 0.000 1.079 18 L CA 2.499 57.341 54.840 0.003 0.000 0.752 18 L CB 0.150 42.213 42.059 0.006 0.000 0.906 18 L HN -0.253 7.891 8.230 0.003 0.088 0.436 19 L N -1.287 119.913 121.223 -0.038 0.000 2.109 19 L HA -0.181 nan 4.340 nan 0.000 0.207 19 L C 2.372 179.231 176.870 -0.018 0.000 1.086 19 L CA 1.891 56.707 54.840 -0.041 0.000 0.760 19 L CB -0.416 41.611 42.059 -0.053 0.000 0.910 19 L HN -0.189 8.020 8.230 -0.036 0.000 0.437 20 L N -1.257 119.962 121.223 -0.006 0.000 2.855 20 L HA -0.160 nan 4.340 nan 0.000 0.257 20 L C -1.012 175.854 176.870 -0.008 0.000 1.206 20 L CA 0.236 55.076 54.840 0.000 0.000 1.042 20 L CB -0.726 41.339 42.059 0.011 0.000 1.321 20 L HN -0.453 7.775 8.230 -0.004 0.000 0.417 21 N N 0.459 119.150 118.700 -0.014 0.000 2.434 21 N HA 0.231 nan 4.740 nan 0.000 0.272 21 N C -0.718 174.770 175.510 -0.036 0.000 1.040 21 N CA -3.035 50.003 53.050 -0.020 0.000 0.956 21 N CB 0.788 39.266 38.487 -0.015 0.000 1.108 21 N HN -0.649 7.631 8.380 -0.015 0.092 0.481 22 P HA -0.189 nan 4.420 nan 0.000 0.217 22 P C 0.036 177.293 177.300 -0.073 0.000 1.148 22 P CA 1.983 65.036 63.100 -0.078 0.000 0.834 22 P CB 0.143 31.797 31.700 -0.077 0.000 0.783 23 E N -3.193 116.978 120.200 -0.048 0.000 2.204 23 E HA -0.252 nan 4.350 nan 0.000 0.195 23 E C 0.373 176.953 176.600 -0.034 0.000 0.990 23 E CA 1.073 57.450 56.400 -0.038 0.000 0.821 23 E CB -0.090 29.596 29.700 -0.023 0.000 0.750 23 E HN -0.082 8.594 8.360 -0.040 -0.340 0.477 24 N N 0.777 119.457 118.700 -0.034 0.000 2.438 24 N HA 0.129 nan 4.740 nan 0.000 0.267 24 N C -1.927 173.559 175.510 -0.039 0.000 1.222 24 N CA -1.169 51.865 53.050 -0.026 0.000 0.930 24 N CB -0.627 37.846 38.487 -0.023 0.000 1.083 24 N HN -0.647 7.570 8.380 -0.035 0.142 0.476 25 P HA -0.104 nan 4.420 nan 0.000 0.273 25 P C -1.318 175.940 177.300 -0.069 0.000 1.252 25 P CA -0.083 62.992 63.100 -0.042 0.000 0.809 25 P CB 0.827 32.521 31.700 -0.010 0.000 1.017 26 R N -2.012 118.407 120.500 -0.135 0.000 2.459 26 R HA -0.128 nan 4.340 nan 0.000 0.281 26 R C 0.649 176.763 176.300 -0.311 0.000 1.050 26 R CA 0.383 56.340 56.100 -0.239 0.000 1.055 26 R CB 0.789 30.872 30.300 -0.361 0.000 1.045 26 R HN 0.099 8.292 8.270 -0.128 0.000 0.495 27 G N 4.630 113.326 108.800 -0.173 0.000 2.143 27 G HA2 -0.465 nan 3.960 nan 0.000 0.249 27 G HA3 -0.465 nan 3.960 nan 0.000 0.249 27 G C -0.541 174.445 174.900 0.145 0.000 0.981 27 G CA 0.391 45.504 45.100 0.022 0.000 0.665 27 G HN 0.621 8.741 8.290 -0.114 0.101 0.528 28 T N 3.497 118.122 114.554 0.118 0.000 2.930 28 T HA 0.545 nan 4.350 nan 0.000 0.306 28 T C -1.399 173.434 174.700 0.222 0.000 1.045 28 T CA 2.390 64.595 62.100 0.176 0.000 1.134 28 T CB 0.261 69.162 68.868 0.055 0.000 0.961 28 T HN -0.692 7.520 8.240 0.039 0.052 0.545 29 F N 1.282 121.215 119.950 -0.029 0.000 2.745 29 F HA 1.130 nan 4.527 nan 0.000 0.316 29 F C -3.240 172.513 175.800 -0.078 0.000 1.155 29 F CA -2.716 55.249 58.000 -0.059 0.000 0.937 29 F CB 3.227 42.206 39.000 -0.036 0.000 1.361 29 F HN 0.784 9.005 8.300 0.033 0.099 0.472 30 L N -6.892 114.189 121.223 -0.236 0.000 2.556 30 L HA 0.652 nan 4.340 nan 0.000 0.257 30 L C -2.191 174.717 176.870 0.064 0.000 0.955 30 L CA -0.668 53.979 54.840 -0.321 0.000 0.850 30 L CB 3.249 44.802 42.059 -0.842 0.000 1.398 30 L HN -0.042 8.205 8.230 0.029 0.000 0.412 31 V N 0.716 120.816 119.914 0.311 0.000 2.743 31 V HA 0.735 nan 4.120 nan 0.000 0.301 31 V C -1.161 175.142 176.094 0.348 0.000 1.057 31 V CA -0.781 61.751 62.300 0.387 0.000 1.006 31 V CB 0.572 32.731 31.823 0.560 0.000 1.024 31 V HN 0.502 8.874 8.190 0.485 0.109 0.473 32 R N 1.497 122.200 120.500 0.338 0.000 2.762 32 R HA 0.680 nan 4.340 nan 0.000 0.271 32 R C -1.996 174.548 176.300 0.408 0.000 1.038 32 R CA -1.640 54.613 56.100 0.255 0.000 0.906 32 R CB 2.886 33.261 30.300 0.125 0.000 1.259 32 R HN 0.679 9.166 8.270 0.362 0.000 0.457 33 E N -0.804 119.584 120.200 0.313 0.000 2.283 33 E HA 0.225 nan 4.350 nan 0.000 0.271 33 E C -1.072 175.609 176.600 0.136 0.000 1.031 33 E CA -1.076 55.473 56.400 0.248 0.000 0.868 33 E CB 1.572 31.378 29.700 0.177 0.000 1.094 33 E HN -0.323 8.162 8.360 0.209 0.000 0.401 34 S N 1.490 117.237 115.700 0.078 0.000 2.528 34 S HA -0.055 nan 4.470 nan 0.000 0.277 34 S C 0.855 175.471 174.600 0.027 0.000 1.297 34 S CA -0.254 57.978 58.200 0.053 0.000 1.052 34 S CB 0.526 63.745 63.200 0.032 0.000 0.917 34 S HN -0.153 8.179 8.310 0.038 0.000 0.492 35 E N 6.117 126.331 120.200 0.023 0.000 2.371 35 E HA -0.005 nan 4.350 nan 0.000 0.194 35 E C 0.579 177.179 176.600 0.000 0.000 1.012 35 E CA 1.619 58.026 56.400 0.011 0.000 0.860 35 E CB 0.339 30.043 29.700 0.008 0.000 0.811 35 E HN 0.685 9.061 8.360 0.026 0.000 0.502 36 T N -5.234 109.318 114.554 -0.003 0.000 3.174 36 T HA 0.374 nan 4.350 nan 0.000 0.269 36 T C 0.293 174.990 174.700 -0.006 0.000 1.017 36 T CA -0.222 61.873 62.100 -0.008 0.000 0.899 36 T CB -0.158 68.701 68.868 -0.016 0.000 1.077 36 T HN -0.314 7.891 8.240 -0.000 0.035 0.552 37 T N 1.389 115.938 114.554 -0.007 0.000 3.408 37 T HA 0.095 nan 4.350 nan 0.000 0.273 37 T C -1.039 173.650 174.700 -0.019 0.000 0.983 37 T CA 0.306 62.400 62.100 -0.011 0.000 1.087 37 T CB 1.841 70.705 68.868 -0.008 0.000 1.170 37 T HN -0.212 8.024 8.240 -0.007 0.000 0.456 38 K N 0.894 121.275 120.400 -0.032 0.000 5.898 38 K HA -0.242 nan 4.320 nan 0.000 0.595 38 K C -0.427 176.141 176.600 -0.053 0.000 1.356 38 K CA 0.016 56.279 56.287 -0.041 0.000 1.535 38 K CB -0.998 31.488 32.500 -0.022 0.000 1.834 38 K HN 0.221 8.451 8.250 -0.033 0.000 0.372 39 G N -0.805 107.939 108.800 -0.093 0.000 3.382 39 G HA2 -0.198 nan 3.960 nan 0.000 0.214 39 G HA3 -0.198 nan 3.960 nan 0.000 0.214 39 G C -1.755 173.024 174.900 -0.202 0.000 1.025 39 G CA 0.010 45.043 45.100 -0.111 0.000 0.869 39 G HN 0.238 8.457 8.290 -0.119 0.000 0.458 40 A N -0.404 122.291 122.820 -0.209 0.000 2.313 40 A HA 0.722 nan 4.320 nan 0.000 0.323 40 A C -1.833 175.548 177.584 -0.340 0.000 1.133 40 A CA -0.754 51.151 52.037 -0.219 0.000 0.847 40 A CB 1.684 20.650 19.000 -0.056 0.000 1.308 40 A HN -0.665 7.396 8.150 -0.148 0.000 0.475 41 Y N -2.497 117.891 120.300 0.146 0.000 2.679 41 Y HA 0.794 nan 4.550 nan 0.000 0.331 41 Y C -0.788 175.200 175.900 0.145 0.000 1.183 41 Y CA -1.579 56.626 58.100 0.175 0.000 1.290 41 Y CB 3.500 42.086 38.460 0.209 0.000 1.489 41 Y HN -0.360 8.035 8.280 0.192 0.000 0.583 42 C N -0.979 118.532 119.300 0.352 0.000 2.811 42 C HA 0.444 nan 4.460 nan 0.000 0.352 42 C C -2.427 172.695 174.990 0.220 0.000 1.098 42 C CA -0.941 58.222 59.018 0.242 0.000 1.295 42 C CB 2.370 30.236 27.740 0.211 0.000 1.758 42 C HN 0.462 8.959 8.230 0.444 0.000 0.488 43 L N 7.272 128.602 121.223 0.178 0.000 2.257 43 L HA 0.681 nan 4.340 nan 0.000 0.290 43 L C -2.354 174.565 176.870 0.081 0.000 1.044 43 L CA -0.947 53.982 54.840 0.148 0.000 0.810 43 L CB 2.200 44.325 42.059 0.109 0.000 1.193 43 L HN 0.659 9.003 8.230 0.190 0.000 0.425 44 S N 7.237 122.934 115.700 -0.006 0.000 2.451 44 S HA 0.674 nan 4.470 nan 0.000 0.301 44 S C -1.640 172.912 174.600 -0.080 0.000 1.116 44 S CA -1.009 57.044 58.200 -0.246 0.000 1.093 44 S CB 1.165 64.164 63.200 -0.335 0.000 1.017 44 S HN 0.428 8.767 8.310 0.049 0.000 0.482 45 V N 2.427 122.284 119.914 -0.095 0.000 2.760 45 V HA 0.633 nan 4.120 nan 0.000 0.309 45 V C -1.404 174.690 176.094 0.000 0.000 1.077 45 V CA -1.608 60.722 62.300 0.049 0.000 0.910 45 V CB 3.179 35.094 31.823 0.155 0.000 1.008 45 V HN 0.821 8.864 8.190 -0.245 0.000 0.424 46 S N 3.302 119.016 115.700 0.022 0.000 2.565 46 S HA 0.574 nan 4.470 nan 0.000 0.274 46 S C -1.306 173.312 174.600 0.030 0.000 1.309 46 S CA -0.780 57.429 58.200 0.015 0.000 1.043 46 S CB 1.043 64.247 63.200 0.006 0.000 0.939 46 S HN 0.823 9.162 8.310 0.049 0.000 0.504 47 D N 1.878 122.309 120.400 0.052 0.000 2.732 47 D HA 0.315 nan 4.640 nan 0.000 0.229 47 D C -2.588 173.803 176.300 0.152 0.000 1.152 47 D CA -1.235 52.811 54.000 0.077 0.000 0.854 47 D CB 4.709 45.553 40.800 0.074 0.000 1.590 47 D HN 0.447 8.849 8.370 0.053 0.000 0.468 48 F N 2.368 122.307 119.950 -0.019 0.000 2.518 48 F HA 0.576 nan 4.527 nan 0.000 0.323 48 F C -2.247 173.556 175.800 0.005 0.000 1.129 48 F CA -1.582 56.413 58.000 -0.009 0.000 0.920 48 F CB 2.844 41.833 39.000 -0.020 0.000 1.160 48 F HN -0.139 8.272 8.300 0.184 0.000 0.440 49 D N 6.491 126.564 120.400 -0.545 0.000 2.575 49 D HA 0.147 nan 4.640 nan 0.000 0.236 49 D C -2.442 173.400 176.300 -0.763 0.000 1.075 49 D CA -1.898 51.771 54.000 -0.553 0.000 0.860 49 D CB 3.279 43.946 40.800 -0.222 0.000 1.475 49 D HN 0.581 8.743 8.370 -0.347 0.000 0.474 50 N N 1.282 119.648 118.700 -0.558 0.000 2.483 50 N HA -0.023 nan 4.740 nan 0.000 0.269 50 N C 1.036 176.443 175.510 -0.172 0.000 1.209 50 N CA 0.708 53.548 53.050 -0.350 0.000 0.969 50 N CB 0.868 39.234 38.487 -0.202 0.000 1.173 50 N HN 0.236 8.355 8.380 -0.436 0.000 0.475 51 A N 3.477 126.244 122.820 -0.088 0.000 2.079 51 A HA -0.303 nan 4.320 nan 0.000 0.230 51 A C 0.536 178.100 177.584 -0.033 0.000 0.537 51 A CA 2.348 54.359 52.037 -0.042 0.000 1.134 51 A CB -1.787 17.188 19.000 -0.041 0.000 1.423 51 A HN 0.484 8.597 8.150 -0.063 0.000 0.706 52 K N 0.512 120.876 120.400 -0.060 0.000 2.305 52 K HA 0.054 nan 4.320 nan 0.000 0.199 52 K C 1.116 177.722 176.600 0.010 0.000 1.047 52 K CA -0.441 55.828 56.287 -0.030 0.000 0.976 52 K CB 0.506 32.980 32.500 -0.044 0.000 0.765 52 K HN -0.131 7.972 8.250 -0.101 0.086 0.474 53 G N -0.505 108.302 108.800 0.012 0.000 2.539 53 G HA2 -0.409 nan 3.960 nan 0.000 0.256 53 G HA3 -0.409 nan 3.960 nan 0.000 0.256 53 G C -2.083 173.042 174.900 0.376 0.000 1.233 53 G CA -0.319 44.918 45.100 0.228 0.000 0.936 53 G HN -0.410 7.826 8.290 -0.092 0.000 0.571 54 L N 0.706 122.142 121.223 0.354 0.000 2.367 54 L HA 0.203 nan 4.340 nan 0.000 0.275 54 L C -0.037 176.910 176.870 0.128 0.000 1.129 54 L CA 0.594 55.575 54.840 0.233 0.000 0.839 54 L CB -0.529 41.590 42.059 0.100 0.000 1.133 54 L HN 0.184 8.581 8.230 0.278 0.000 0.453 55 N N 1.667 120.427 118.700 0.099 0.000 2.934 55 N HA 0.280 nan 4.740 nan 0.000 0.253 55 N C -2.579 172.961 175.510 0.050 0.000 1.466 55 N CA -0.699 52.389 53.050 0.064 0.000 0.858 55 N CB 3.112 41.629 38.487 0.050 0.000 1.459 55 N HN 0.529 8.976 8.380 0.111 0.000 0.532 56 V N -1.476 118.468 119.914 0.051 0.000 2.656 56 V HA 0.428 nan 4.120 nan 0.000 0.307 56 V C -0.889 175.215 176.094 0.017 0.000 1.051 56 V CA -1.122 61.188 62.300 0.017 0.000 0.893 56 V CB 2.112 33.955 31.823 0.034 0.000 0.999 56 V HN 0.058 8.288 8.190 0.066 0.000 0.426 57 K N 3.902 124.240 120.400 -0.103 0.000 2.130 57 K HA 0.343 nan 4.320 nan 0.000 0.268 57 K C -1.492 174.843 176.600 -0.440 0.000 0.983 57 K CA -2.406 53.746 56.287 -0.224 0.000 0.893 57 K CB 1.963 34.314 32.500 -0.249 0.000 1.066 57 K HN 0.576 8.770 8.250 -0.093 0.000 0.450 58 H N 2.376 121.198 119.070 -0.413 0.000 2.887 58 H HA 0.380 nan 4.556 nan 0.000 0.300 58 H C -0.747 174.374 175.328 -0.344 0.000 1.038 58 H CA -0.794 55.095 56.048 -0.266 0.000 1.352 58 H CB 0.722 30.410 29.762 -0.123 0.000 1.473 58 H HN 0.395 8.509 8.280 -0.275 0.000 0.503 59 Y N 4.323 124.646 120.300 0.038 0.000 2.452 59 Y HA -0.041 nan 4.550 nan 0.000 0.348 59 Y C -0.969 174.966 175.900 0.058 0.000 0.985 59 Y CA -1.402 56.714 58.100 0.026 0.000 1.214 59 Y CB 0.069 38.494 38.460 -0.058 0.000 1.136 59 Y HN 0.797 9.048 8.280 -0.048 0.000 0.523 60 K N 6.112 126.619 120.400 0.178 0.000 2.402 60 K HA 0.008 nan 4.320 nan 0.000 0.285 60 K C -0.896 175.794 176.600 0.150 0.000 1.054 60 K CA 0.006 56.382 56.287 0.148 0.000 1.001 60 K CB -0.033 32.530 32.500 0.104 0.000 0.946 60 K HN 0.375 8.715 8.250 0.150 0.000 0.473 61 I N 8.752 129.422 120.570 0.167 0.000 2.325 61 I HA 0.054 nan 4.170 nan 0.000 0.291 61 I C -0.938 175.234 176.117 0.092 0.000 1.019 61 I CA -0.185 61.211 61.300 0.160 0.000 1.302 61 I CB 0.514 38.656 38.000 0.237 0.000 1.401 61 I HN -0.181 8.149 8.210 0.200 0.000 0.485 62 R N 6.653 127.042 120.500 -0.185 0.000 2.787 62 R HA 0.414 nan 4.340 nan 0.000 0.271 62 R C -1.981 174.032 176.300 -0.478 0.000 0.993 62 R CA -1.886 54.005 56.100 -0.348 0.000 0.993 62 R CB 3.288 33.279 30.300 -0.515 0.000 1.155 62 R HN 0.432 8.512 8.270 -0.317 0.000 0.486 63 K N 0.942 121.151 120.400 -0.318 0.000 2.221 63 K HA 0.283 nan 4.320 nan 0.000 0.258 63 K C -1.018 175.437 176.600 -0.243 0.000 0.944 63 K CA -1.177 54.859 56.287 -0.419 0.000 0.823 63 K CB 1.757 33.962 32.500 -0.492 0.000 1.113 63 K HN 0.199 8.322 8.250 -0.212 0.000 0.431 64 L N 8.674 129.804 121.223 -0.155 0.000 2.259 64 L HA 0.330 nan 4.340 nan 0.000 0.288 64 L C -0.733 176.089 176.870 -0.081 0.000 1.051 64 L CA -1.926 52.924 54.840 0.016 0.000 0.824 64 L CB 1.166 43.330 42.059 0.175 0.000 1.206 64 L HN 0.485 8.466 8.230 -0.231 0.110 0.429 65 D N 5.046 125.406 120.400 -0.067 0.000 2.190 65 D HA -0.272 nan 4.640 nan 0.000 0.200 65 D C 0.888 177.166 176.300 -0.036 0.000 0.992 65 D CA 2.646 56.608 54.000 -0.062 0.000 0.854 65 D CB -0.221 40.557 40.800 -0.036 0.000 0.936 65 D HN 0.407 8.749 8.370 -0.046 0.000 0.462 66 S N -0.909 114.781 115.700 -0.017 0.000 2.849 66 S HA 0.107 nan 4.470 nan 0.000 0.244 66 S C -0.451 174.146 174.600 -0.004 0.000 1.297 66 S CA -1.050 57.145 58.200 -0.007 0.000 1.241 66 S CB -1.314 61.885 63.200 -0.002 0.000 0.958 66 S HN 0.207 8.492 8.310 -0.010 0.019 0.489 67 G N 0.858 109.649 108.800 -0.014 0.000 2.520 67 G HA2 -0.125 nan 3.960 nan 0.000 0.067 67 G HA3 -0.125 nan 3.960 nan 0.000 0.067 67 G C -2.201 172.688 174.900 -0.019 0.000 0.977 67 G CA -0.439 44.660 45.100 -0.001 0.000 1.152 67 G HN -0.505 7.674 8.290 -0.031 0.093 0.479 68 G N -1.300 107.501 108.800 0.001 0.000 3.058 68 G HA2 0.595 nan 3.960 nan 0.000 0.282 68 G HA3 0.595 nan 3.960 nan 0.000 0.282 68 G C -2.412 172.441 174.900 -0.079 0.000 1.248 68 G CA -1.206 43.884 45.100 -0.017 0.000 0.822 68 G HN -0.366 7.952 8.290 0.047 0.000 0.579 69 F N -0.781 119.271 119.950 0.171 0.000 2.370 69 F HA 0.798 nan 4.527 nan 0.000 0.324 69 F C -0.965 175.004 175.800 0.282 0.000 1.116 69 F CA -0.690 57.396 58.000 0.144 0.000 1.123 69 F CB 2.138 41.217 39.000 0.132 0.000 1.238 69 F HN -0.169 8.545 8.300 0.690 0.000 0.536 70 Y N -5.979 114.541 120.300 0.367 0.000 2.565 70 Y HA 0.406 nan 4.550 nan 0.000 0.330 70 Y C -1.843 174.203 175.900 0.243 0.000 1.150 70 Y CA -0.940 57.331 58.100 0.285 0.000 1.055 70 Y CB 1.316 39.847 38.460 0.119 0.000 1.337 70 Y HN 0.603 8.905 8.280 0.036 0.000 0.457 71 I N 1.198 122.041 120.570 0.454 0.000 3.228 71 I HA -0.031 nan 4.170 nan 0.000 0.279 71 I C 0.208 176.545 176.117 0.367 0.000 1.221 71 I CA 1.575 63.064 61.300 0.316 0.000 1.458 71 I CB 0.568 38.642 38.000 0.123 0.000 1.105 71 I HN 0.785 9.298 8.210 0.505 0.000 0.445 72 T N -5.830 108.928 114.554 0.341 0.000 3.098 72 T HA 0.236 nan 4.350 nan 0.000 0.246 72 T C 0.507 175.139 174.700 -0.113 0.000 0.983 72 T CA -0.561 61.625 62.100 0.144 0.000 1.094 72 T CB 1.711 70.626 68.868 0.079 0.000 1.035 72 T HN -0.277 8.178 8.240 0.358 0.000 0.456 73 S N -0.526 114.986 115.700 -0.314 0.000 2.417 73 S HA -0.193 nan 4.470 nan 0.000 0.260 73 S C 0.091 174.515 174.600 -0.294 0.000 1.333 73 S CA 0.757 58.608 58.200 -0.582 0.000 1.219 73 S CB -0.173 62.599 63.200 -0.713 0.000 1.510 73 S HN -0.135 8.113 8.310 -0.103 0.000 0.656 74 R N -0.251 120.140 120.500 -0.183 0.000 2.112 74 R HA 0.006 nan 4.340 nan 0.000 0.216 74 R C -0.536 175.656 176.300 -0.179 0.000 1.080 74 R CA 1.118 57.134 56.100 -0.139 0.000 0.996 74 R CB 0.786 31.037 30.300 -0.080 0.000 0.902 74 R HN -0.190 7.907 8.270 -0.139 0.090 0.449 75 T N 2.370 116.800 114.554 -0.207 0.000 2.892 75 T HA 0.320 nan 4.350 nan 0.000 0.311 75 T C -1.428 172.989 174.700 -0.472 0.000 1.033 75 T CA -0.360 61.502 62.100 -0.395 0.000 0.991 75 T CB 0.511 69.137 68.868 -0.404 0.000 0.981 75 T HN -0.550 7.606 8.240 -0.139 0.000 0.457 76 Q N 4.864 124.335 119.800 -0.548 0.000 2.348 76 Q HA 0.655 nan 4.340 nan 0.000 0.271 76 Q C -1.129 174.470 176.000 -0.668 0.000 1.067 76 Q CA -1.112 54.470 55.803 -0.368 0.000 0.839 76 Q CB 3.209 31.890 28.738 -0.095 0.000 1.354 76 Q HN 0.296 8.266 8.270 -0.500 0.000 0.447 77 F N -0.074 119.934 119.950 0.097 0.000 2.577 77 F HA 0.343 nan 4.527 nan 0.000 0.318 77 F C 0.117 176.015 175.800 0.163 0.000 1.065 77 F CA -1.424 56.623 58.000 0.077 0.000 0.929 77 F CB 2.758 41.790 39.000 0.054 0.000 1.237 77 F HN 0.748 9.214 8.300 0.277 0.000 0.468 78 S N 2.203 118.087 115.700 0.307 0.000 2.383 78 S HA -0.121 nan 4.470 nan 0.000 0.227 78 S C 0.059 174.866 174.600 0.345 0.000 1.026 78 S CA 2.807 61.166 58.200 0.265 0.000 0.981 78 S CB 0.466 63.767 63.200 0.168 0.000 0.818 78 S HN 0.250 8.846 8.310 0.272 -0.122 0.472 79 S N -0.983 114.855 115.700 0.229 0.000 2.671 79 S HA 0.194 nan 4.470 nan 0.000 0.299 79 S C -0.194 174.277 174.600 -0.215 0.000 1.116 79 S CA -1.085 57.130 58.200 0.025 0.000 0.912 79 S CB 2.785 65.985 63.200 0.001 0.000 1.130 79 S HN -0.455 8.201 8.310 0.209 -0.220 0.501 80 L N 0.823 121.701 121.223 -0.575 0.000 2.275 80 L HA -0.170 nan 4.340 nan 0.000 0.215 80 L C 1.609 178.192 176.870 -0.479 0.000 1.119 80 L CA 2.741 57.219 54.840 -0.604 0.000 0.790 80 L CB -0.314 41.348 42.059 -0.661 0.000 0.919 80 L HN 0.501 8.328 8.230 -0.671 0.000 0.443 81 Q N -0.607 119.072 119.800 -0.202 0.000 2.163 81 Q HA -0.209 nan 4.340 nan 0.000 0.198 81 Q C 2.259 178.158 176.000 -0.169 0.000 0.954 81 Q CA 2.516 58.285 55.803 -0.057 0.000 0.851 81 Q CB -0.692 28.163 28.738 0.194 0.000 0.928 81 Q HN -0.591 7.548 8.270 -0.130 0.054 0.459 82 Q N 0.471 120.181 119.800 -0.151 0.000 2.084 82 Q HA -0.328 nan 4.340 nan 0.000 0.202 82 Q C 2.555 178.273 176.000 -0.470 0.000 0.978 82 Q CA 3.168 58.883 55.803 -0.147 0.000 0.844 82 Q CB -0.047 28.708 28.738 0.029 0.000 0.898 82 Q HN -0.297 7.912 8.270 -0.103 0.000 0.426 83 L N -0.674 120.084 121.223 -0.776 0.000 2.017 83 L HA -0.323 nan 4.340 nan 0.000 0.208 83 L C 1.408 177.914 176.870 -0.607 0.000 1.073 83 L CA 3.424 57.531 54.840 -1.221 0.000 0.745 83 L CB 0.048 41.656 42.059 -0.753 0.000 0.894 83 L HN -0.426 7.422 8.230 -0.516 0.072 0.432 84 V N -1.837 117.741 119.914 -0.561 0.000 2.515 84 V HA -0.425 nan 4.120 nan 0.000 0.250 84 V C 1.420 177.288 176.094 -0.377 0.000 1.058 84 V CA 3.611 65.581 62.300 -0.550 0.000 1.064 84 V CB -0.949 30.303 31.823 -0.952 0.000 0.675 84 V HN -0.308 7.433 8.190 -0.613 0.081 0.461 85 A N -0.661 121.986 122.820 -0.289 0.000 1.929 85 A HA -0.226 nan 4.320 nan 0.000 0.216 85 A C 1.546 178.989 177.584 -0.235 0.000 1.176 85 A CA 3.000 54.921 52.037 -0.194 0.000 0.628 85 A CB -0.678 18.256 19.000 -0.111 0.000 0.816 85 A HN -0.294 7.551 8.150 -0.312 0.118 0.444 86 Y N 0.589 120.644 120.300 -0.408 0.000 2.060 86 Y HA -0.482 nan 4.550 nan 0.000 0.276 86 Y C 1.768 177.337 175.900 -0.553 0.000 1.127 86 Y CA 4.405 62.225 58.100 -0.467 0.000 1.104 86 Y CB 0.325 38.472 38.460 -0.522 0.000 0.983 86 Y HN -0.320 7.813 8.280 -0.244 0.000 0.483 87 Y N -5.152 115.047 120.300 -0.167 0.000 2.680 87 Y HA -0.293 nan 4.550 nan 0.000 0.303 87 Y C 2.101 177.791 175.900 -0.350 0.000 1.166 87 Y CA 2.630 60.588 58.100 -0.237 0.000 1.344 87 Y CB -1.202 37.128 38.460 -0.217 0.000 1.002 87 Y HN -0.198 7.974 8.280 -0.181 0.000 0.537 88 S N -0.075 115.459 115.700 -0.277 0.000 2.446 88 S HA -0.156 nan 4.470 nan 0.000 0.225 88 S C 1.420 175.861 174.600 -0.264 0.000 1.016 88 S CA 3.596 61.642 58.200 -0.256 0.000 0.943 88 S CB -0.560 62.509 63.200 -0.219 0.000 0.786 88 S HN -0.331 7.645 8.310 -0.297 0.155 0.508 89 K N 0.133 120.275 120.400 -0.429 0.000 2.031 89 K HA -0.071 nan 4.320 nan 0.000 0.205 89 K C 0.672 176.972 176.600 -0.500 0.000 1.049 89 K CA 0.992 56.970 56.287 -0.516 0.000 0.939 89 K CB 0.760 32.794 32.500 -0.776 0.000 0.717 89 K HN -0.362 7.496 8.250 -0.495 0.095 0.438 90 H N -4.527 114.344 119.070 -0.333 0.000 3.046 90 H HA 0.256 nan 4.556 nan 0.000 0.363 90 H C -1.270 173.954 175.328 -0.172 0.000 1.203 90 H CA -1.510 54.382 56.048 -0.260 0.000 1.169 90 H CB 1.953 31.548 29.762 -0.278 0.000 1.851 90 H HN -0.461 7.221 8.280 -0.997 0.000 0.546 91 A N 1.596 124.451 122.820 0.058 0.000 1.865 91 A HA -0.230 nan 4.320 nan 0.000 0.217 91 A C 0.105 177.807 177.584 0.198 0.000 1.191 91 A CA 2.056 54.144 52.037 0.084 0.000 0.623 91 A CB 0.063 19.057 19.000 -0.011 0.000 0.826 91 A HN 0.476 8.628 8.150 0.003 0.000 0.444 92 D N -4.039 116.429 120.400 0.112 0.000 2.697 92 D HA -0.276 nan 4.640 nan 0.000 0.235 92 D C 0.085 176.472 176.300 0.146 0.000 1.167 92 D CA 0.523 54.596 54.000 0.122 0.000 0.656 92 D CB -1.084 39.844 40.800 0.214 0.000 1.025 92 D HN 0.142 8.534 8.370 0.037 0.000 0.419 93 G N -4.030 104.813 108.800 0.072 0.000 2.376 93 G HA2 -0.344 nan 3.960 nan 0.000 0.208 93 G HA3 -0.344 nan 3.960 nan 0.000 0.208 93 G C -0.298 174.614 174.900 0.020 0.000 1.032 93 G CA -0.357 44.775 45.100 0.054 0.000 0.641 93 G HN -0.221 8.098 8.290 0.048 0.000 0.503 94 L N 0.841 122.031 121.223 -0.055 0.000 2.482 94 L HA -0.049 nan 4.340 nan 0.000 0.273 94 L C 1.892 178.777 176.870 0.026 0.000 1.228 94 L CA 0.008 54.738 54.840 -0.184 0.000 0.827 94 L CB 0.299 42.109 42.059 -0.415 0.000 1.099 94 L HN -0.566 7.496 8.230 0.000 0.168 0.494 95 C N 0.042 119.441 119.300 0.164 0.000 2.409 95 C HA -0.229 nan 4.460 nan 0.000 0.284 95 C C -1.109 173.998 174.990 0.195 0.000 1.354 95 C CA 1.038 60.170 59.018 0.189 0.000 1.787 95 C CB -0.086 27.798 27.740 0.240 0.000 1.900 95 C HN 0.283 8.689 8.230 0.293 0.000 0.520 96 H N -0.718 118.379 119.070 0.045 0.000 2.984 96 H HA 0.094 nan 4.556 nan 0.000 0.298 96 H C -2.498 172.827 175.328 -0.004 0.000 1.378 96 H CA -0.776 55.291 56.048 0.031 0.000 1.241 96 H CB 2.099 31.891 29.762 0.050 0.000 1.894 96 H HN -0.649 7.664 8.280 0.127 0.043 0.511 97 R N -0.994 119.438 120.500 -0.114 0.000 2.500 97 R HA 0.122 nan 4.340 nan 0.000 0.275 97 R C -0.549 175.791 176.300 0.067 0.000 1.051 97 R CA -0.934 55.140 56.100 -0.043 0.000 1.088 97 R CB 1.463 31.692 30.300 -0.119 0.000 1.063 97 R HN -0.055 7.869 8.270 -0.576 0.000 0.511 98 L N 1.823 122.969 121.223 -0.128 0.000 2.562 98 L HA -0.139 nan 4.340 nan 0.000 0.271 98 L C 0.648 177.474 176.870 -0.072 0.000 1.167 98 L CA 1.118 55.776 54.840 -0.303 0.000 0.917 98 L CB -0.731 40.746 42.059 -0.971 0.000 1.187 98 L HN 0.117 8.242 8.230 -0.174 0.000 0.482 99 T N 0.658 115.295 114.554 0.137 0.000 3.085 99 T HA 0.110 nan 4.350 nan 0.000 0.241 99 T C 0.029 174.882 174.700 0.255 0.000 0.988 99 T CA -0.338 61.866 62.100 0.173 0.000 1.117 99 T CB 1.106 70.066 68.868 0.154 0.000 0.978 99 T HN 0.516 8.764 8.240 0.204 0.115 0.454 100 N N 0.677 119.576 118.700 0.332 0.000 2.287 100 N HA 0.231 nan 4.740 nan 0.000 0.289 100 N C -1.899 173.660 175.510 0.081 0.000 1.066 100 N CA -0.657 52.524 53.050 0.217 0.000 0.841 100 N CB 3.580 42.129 38.487 0.102 0.000 1.599 100 N HN -0.688 7.918 8.380 0.376 0.000 0.476 101 V N 1.835 121.702 119.914 -0.078 0.000 2.673 101 V HA -0.106 nan 4.120 nan 0.000 0.303 101 V C 0.165 176.167 176.094 -0.154 0.000 1.046 101 V CA 0.411 62.505 62.300 -0.343 0.000 1.126 101 V CB -0.364 31.400 31.823 -0.098 0.000 0.934 101 V HN 0.253 8.482 8.190 0.064 0.000 0.487 102 C N 8.678 127.861 119.300 -0.195 0.000 2.662 102 C HA 0.161 nan 4.460 nan 0.000 0.402 102 C C -1.004 174.046 174.990 0.099 0.000 1.397 102 C CA -1.913 57.057 59.018 -0.080 0.000 1.575 102 C CB -0.835 26.751 27.740 -0.257 0.000 2.406 102 C HN 0.247 8.263 8.230 -0.357 0.000 0.609 103 P HA 0.082 nan 4.420 nan 0.000 0.265 103 P C -1.040 176.317 177.300 0.096 0.000 1.187 103 P CA 0.968 64.106 63.100 0.063 0.000 0.766 103 P CB 0.572 32.288 31.700 0.027 0.000 0.820 104 T N 0.000 114.595 114.554 0.068 0.000 3.816 104 T HA 0.000 nan 4.350 nan 0.000 0.228 104 T CA 0.000 62.129 62.100 0.048 0.000 1.349 104 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 104 T HN 0.000 8.263 8.240 0.039 0.000 0.658