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 2i2v_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.545 176.300 0.408 0.000 1.140 1 M CA 0.000 55.453 55.300 0.255 0.000 0.988 1 M CB 0.000 32.683 32.600 0.139 0.000 1.302 2 Y N 1.353 121.682 120.300 0.050 0.000 2.320 2 Y HA 0.852 5.402 4.550 -0.000 0.000 0.334 2 Y C 0.569 176.517 175.900 0.080 0.000 1.055 2 Y CA -0.833 57.305 58.100 0.063 0.000 1.143 2 Y CB 1.620 40.112 38.460 0.053 0.000 1.193 2 Y HN 0.760 nan 8.280 nan 0.000 0.477 3 A N 1.798 124.721 122.820 0.170 0.000 2.437 3 A HA 0.988 5.308 4.320 -0.000 0.000 0.288 3 A C -1.307 176.400 177.584 0.206 0.000 1.201 3 A CA -0.714 51.440 52.037 0.195 0.000 0.795 3 A CB 1.514 20.645 19.000 0.219 0.000 1.359 3 A HN 0.844 nan 8.150 nan 0.000 0.435 4 V N -1.995 118.096 119.914 0.295 0.000 2.818 4 V HA 0.626 4.746 4.120 -0.000 0.000 0.283 4 V C -1.096 175.178 176.094 0.301 0.000 1.366 4 V CA -0.635 61.786 62.300 0.202 0.000 0.934 4 V CB -0.132 31.768 31.823 0.129 0.000 1.100 4 V HN 1.877 nan 8.190 nan 0.000 0.447 5 F N 0.970 120.884 119.950 -0.059 0.000 2.719 5 F HA 0.798 5.325 4.527 -0.000 0.000 0.309 5 F C -0.668 175.056 175.800 -0.126 0.000 1.138 5 F CA -1.368 56.557 58.000 -0.125 0.000 0.943 5 F CB 1.880 40.759 39.000 -0.201 0.000 1.304 5 F HN 0.644 nan 8.300 nan 0.000 0.445 6 Q N 2.229 122.020 119.800 -0.014 0.000 2.257 6 Q HA 0.353 4.693 4.340 -0.000 0.000 0.273 6 Q C 0.292 176.231 176.000 -0.103 0.000 1.153 6 Q CA 0.884 56.656 55.803 -0.053 0.000 0.922 6 Q CB 0.937 29.687 28.738 0.019 0.000 1.242 6 Q HN 0.854 nan 8.270 nan 0.000 0.409 7 S N 2.509 118.105 115.700 -0.174 0.000 2.339 7 S HA 0.309 4.779 4.470 -0.000 0.000 0.189 7 S C 1.255 175.840 174.600 -0.025 0.000 0.966 7 S CA 0.207 58.310 58.200 -0.162 0.000 0.925 7 S CB -0.618 62.497 63.200 -0.140 0.000 0.890 7 S HN 0.608 nan 8.310 nan 0.000 0.539 8 G N 0.107 108.908 108.800 0.003 0.000 2.805 8 G HA2 0.480 4.440 3.960 -0.000 0.000 0.214 8 G HA3 0.480 4.440 3.960 -0.000 0.000 0.214 8 G C 0.932 175.842 174.900 0.016 0.000 1.220 8 G CA 0.375 45.490 45.100 0.024 0.000 0.854 8 G HN 0.914 nan 8.290 nan 0.000 0.623 9 G N -0.529 108.274 108.800 0.005 0.000 4.399 9 G HA2 0.461 4.421 3.960 -0.000 0.000 0.268 9 G HA3 0.461 4.421 3.960 -0.000 0.000 0.268 9 G C -0.079 174.801 174.900 -0.033 0.000 1.038 9 G CA -0.210 44.887 45.100 -0.005 0.000 0.811 9 G HN 0.390 nan 8.290 nan 0.000 0.408 10 K N 0.031 120.398 120.400 -0.055 0.000 2.378 10 K HA 0.793 5.113 4.320 -0.000 0.000 0.244 10 K C -0.312 176.163 176.600 -0.207 0.000 1.039 10 K CA -0.603 55.601 56.287 -0.138 0.000 0.863 10 K CB 1.437 33.836 32.500 -0.167 0.000 1.326 10 K HN 0.124 nan 8.250 nan 0.000 0.460 11 Q N -0.183 119.397 119.800 -0.367 0.000 2.552 11 Q HA 0.586 4.926 4.340 -0.000 0.000 0.289 11 Q C -1.219 174.351 176.000 -0.716 0.000 1.097 11 Q CA -1.053 54.520 55.803 -0.384 0.000 0.812 11 Q CB 2.115 30.722 28.738 -0.219 0.000 1.460 11 Q HN 0.530 nan 8.270 nan 0.000 0.452 12 H N -0.598 118.178 119.070 -0.490 0.000 2.996 12 H HA 0.357 4.913 4.556 -0.000 0.000 0.368 12 H C -1.398 173.813 175.328 -0.194 0.000 1.185 12 H CA -0.773 55.057 56.048 -0.365 0.000 1.160 12 H CB 1.606 31.088 29.762 -0.468 0.000 1.820 12 H HN 0.287 nan 8.280 nan 0.000 0.547 13 R N 2.768 123.253 120.500 -0.025 0.000 2.666 13 R HA 0.454 4.794 4.340 -0.000 0.000 0.275 13 R C -1.269 174.985 176.300 -0.077 0.000 1.266 13 R CA -0.407 55.657 56.100 -0.060 0.000 1.401 13 R CB 0.274 30.475 30.300 -0.166 0.000 1.145 13 R HN 0.407 nan 8.270 nan 0.000 0.581 14 V N 2.667 122.611 119.914 0.050 0.000 2.732 14 V HA 0.589 4.709 4.120 -0.000 0.000 0.310 14 V C -0.689 175.426 176.094 0.034 0.000 1.053 14 V CA -0.396 61.932 62.300 0.046 0.000 0.957 14 V CB 2.246 34.151 31.823 0.138 0.000 1.018 14 V HN 0.781 nan 8.190 nan 0.000 0.452 15 S N 3.845 119.557 115.700 0.020 0.000 2.519 15 S HA 0.482 4.952 4.470 -0.000 0.000 0.309 15 S C -0.472 174.160 174.600 0.053 0.000 1.100 15 S CA -0.702 57.529 58.200 0.051 0.000 1.059 15 S CB 1.185 64.420 63.200 0.059 0.000 1.008 15 S HN 1.058 nan 8.310 nan 0.000 0.478 16 E N 1.737 121.970 120.200 0.055 0.000 3.288 16 E HA 0.252 4.602 4.350 -0.000 0.000 0.237 16 E C 1.047 177.671 176.600 0.039 0.000 0.958 16 E CA 0.452 56.877 56.400 0.042 0.000 0.947 16 E CB -0.934 28.787 29.700 0.035 0.000 0.896 16 E HN 1.164 nan 8.360 nan 0.000 0.566 17 G N 3.259 112.079 108.800 0.035 0.000 3.709 17 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.196 17 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.196 17 G C -0.382 174.535 174.900 0.030 0.000 1.177 17 G CA -0.193 44.925 45.100 0.030 0.000 0.906 17 G HN 0.571 nan 8.290 nan 0.000 0.416 18 Q N 1.895 121.714 119.800 0.032 0.000 2.293 18 Q HA 0.519 4.859 4.340 -0.000 0.000 0.251 18 Q C -0.211 175.809 176.000 0.035 0.000 0.930 18 Q CA 0.309 56.130 55.803 0.030 0.000 0.893 18 Q CB 1.000 29.753 28.738 0.024 0.000 1.215 18 Q HN 0.414 nan 8.270 nan 0.000 0.425 19 T N -0.961 113.612 114.554 0.032 0.000 2.733 19 T HA 0.514 4.864 4.350 -0.000 0.000 0.294 19 T C 0.034 174.751 174.700 0.029 0.000 0.956 19 T CA -0.767 61.353 62.100 0.033 0.000 0.987 19 T CB 0.611 69.496 68.868 0.029 0.000 0.920 19 T HN 0.357 nan 8.240 nan 0.000 0.470 20 V N 3.670 123.594 119.914 0.017 0.000 2.973 20 V HA 0.721 4.841 4.120 -0.000 0.000 0.314 20 V C 0.222 176.301 176.094 -0.024 0.000 1.066 20 V CA -1.314 60.970 62.300 -0.027 0.000 1.021 20 V CB 1.310 33.057 31.823 -0.126 0.000 1.076 20 V HN 1.070 nan 8.190 nan 0.000 0.462 21 R N 3.040 123.532 120.500 -0.013 0.000 2.439 21 R HA 0.832 5.172 4.340 -0.000 0.000 0.310 21 R C -1.145 175.187 176.300 0.053 0.000 0.955 21 R CA -0.581 55.566 56.100 0.079 0.000 0.853 21 R CB 0.858 31.338 30.300 0.301 0.000 1.171 21 R HN 0.654 nan 8.270 nan 0.000 0.449 22 L N -1.791 119.450 121.223 0.031 0.000 2.322 22 L HA 0.640 4.980 4.340 -0.000 0.000 0.252 22 L C -0.457 176.470 176.870 0.094 0.000 1.055 22 L CA -1.673 53.183 54.840 0.027 0.000 0.849 22 L CB 1.221 43.206 42.059 -0.123 0.000 1.446 22 L HN 0.326 nan 8.230 nan 0.000 0.416 23 E N 1.632 121.885 120.200 0.088 0.000 2.694 23 E HA -0.086 4.264 4.350 -0.000 0.000 0.250 23 E C -0.320 176.310 176.600 0.050 0.000 0.963 23 E CA 0.356 56.814 56.400 0.097 0.000 0.949 23 E CB 0.289 30.032 29.700 0.073 0.000 0.911 23 E HN 0.481 nan 8.360 nan 0.000 0.500 24 K N 3.246 123.678 120.400 0.053 0.000 2.392 24 K HA -0.185 4.135 4.320 -0.000 0.000 0.259 24 K C -0.650 175.872 176.600 -0.129 0.000 1.141 24 K CA 0.171 56.408 56.287 -0.083 0.000 1.208 24 K CB 0.073 32.518 32.500 -0.092 0.000 0.786 24 K HN 0.198 nan 8.250 nan 0.000 0.498 25 L N 4.265 125.367 121.223 -0.202 0.000 2.360 25 L HA 0.150 4.490 4.340 -0.000 0.000 0.271 25 L C 0.999 177.750 176.870 -0.198 0.000 1.057 25 L CA 0.142 54.905 54.840 -0.128 0.000 0.803 25 L CB 1.460 43.488 42.059 -0.052 0.000 1.207 25 L HN 0.632 nan 8.230 nan 0.000 0.445 26 D N 0.929 121.263 120.400 -0.110 0.000 2.349 26 D HA 0.062 4.702 4.640 -0.000 0.000 0.224 26 D C 0.816 177.087 176.300 -0.049 0.000 1.029 26 D CA 0.270 54.212 54.000 -0.097 0.000 0.879 26 D CB 0.199 40.961 40.800 -0.064 0.000 0.906 26 D HN 0.155 nan 8.370 nan 0.000 0.528 27 I N 1.392 121.940 120.570 -0.036 0.000 3.161 27 I HA -0.031 4.139 4.170 -0.000 0.000 0.284 27 I C 1.340 177.510 176.117 0.088 0.000 1.252 27 I CA -0.609 60.699 61.300 0.014 0.000 1.374 27 I CB -0.428 37.585 38.000 0.021 0.000 1.359 27 I HN -0.146 nan 8.210 nan 0.000 0.606 28 A N 3.005 125.856 122.820 0.051 0.000 2.313 28 A HA 0.280 4.600 4.320 -0.000 0.000 0.261 28 A C 1.391 178.980 177.584 0.008 0.000 1.090 28 A CA -0.110 51.948 52.037 0.035 0.000 0.807 28 A CB -0.124 18.873 19.000 -0.006 0.000 1.055 28 A HN 0.836 nan 8.150 nan 0.000 0.492 29 T N 0.248 114.757 114.554 -0.075 0.000 2.802 29 T HA 0.026 4.376 4.350 -0.000 0.000 0.269 29 T C 0.952 175.576 174.700 -0.128 0.000 1.062 29 T CA 1.938 63.927 62.100 -0.186 0.000 1.133 29 T CB -0.214 68.569 68.868 -0.141 0.000 0.852 29 T HN 1.457 nan 8.240 nan 0.000 0.485 30 G N 0.608 109.368 108.800 -0.065 0.000 4.132 30 G HA2 0.458 4.418 3.960 -0.000 0.000 0.269 30 G HA3 0.458 4.418 3.960 -0.000 0.000 0.269 30 G C -0.787 174.093 174.900 -0.033 0.000 2.594 30 G CA -0.567 44.504 45.100 -0.047 0.000 0.600 30 G HN 0.249 nan 8.290 nan 0.000 0.341 31 E N -0.056 120.128 120.200 -0.027 0.000 2.449 31 E HA 0.651 5.001 4.350 -0.000 0.000 0.254 31 E C -0.439 176.135 176.600 -0.043 0.000 0.907 31 E CA -0.853 55.527 56.400 -0.033 0.000 0.840 31 E CB 1.635 31.316 29.700 -0.033 0.000 1.459 31 E HN 0.188 nan 8.360 nan 0.000 0.407 32 T N 0.917 115.436 114.554 -0.059 0.000 2.907 32 T HA 0.501 4.851 4.350 -0.000 0.000 0.284 32 T C -0.570 174.051 174.700 -0.131 0.000 1.004 32 T CA -0.720 61.329 62.100 -0.086 0.000 1.063 32 T CB 1.058 69.876 68.868 -0.083 0.000 0.992 32 T HN 0.315 nan 8.240 nan 0.000 0.483 33 V N -0.151 119.642 119.914 -0.202 0.000 2.888 33 V HA 0.720 4.840 4.120 -0.000 0.000 0.309 33 V C -1.080 174.675 176.094 -0.565 0.000 1.114 33 V CA -1.044 61.041 62.300 -0.358 0.000 0.940 33 V CB 2.082 33.680 31.823 -0.376 0.000 1.021 33 V HN 0.879 nan 8.190 nan 0.000 0.426 34 E N 2.951 122.773 120.200 -0.631 0.000 2.222 34 E HA 0.647 4.997 4.350 -0.000 0.000 0.267 34 E C -1.924 174.229 176.600 -0.746 0.000 0.884 34 E CA -0.550 55.486 56.400 -0.606 0.000 0.764 34 E CB 2.714 32.237 29.700 -0.295 0.000 1.169 34 E HN 0.696 nan 8.360 nan 0.000 0.413 35 F N 1.178 120.990 119.950 -0.229 0.000 2.359 35 F HA 0.337 4.864 4.527 -0.000 0.000 0.370 35 F C 0.591 176.245 175.800 -0.242 0.000 1.077 35 F CA -0.704 57.139 58.000 -0.262 0.000 1.136 35 F CB 1.273 39.961 39.000 -0.519 0.000 1.387 35 F HN 0.525 nan 8.300 nan 0.000 0.468 36 A N 1.862 124.648 122.820 -0.056 0.000 2.648 36 A HA 0.310 4.630 4.320 -0.000 0.000 0.269 36 A C 0.666 178.127 177.584 -0.204 0.000 1.392 36 A CA -0.098 51.899 52.037 -0.067 0.000 1.019 36 A CB -0.724 18.265 19.000 -0.019 0.000 1.009 36 A HN 0.707 nan 8.150 nan 0.000 0.565 37 E N -0.599 119.384 120.200 -0.361 0.000 2.624 37 E HA 0.208 4.558 4.350 -0.000 0.000 0.210 37 E C 0.109 176.408 176.600 -0.501 0.000 0.997 37 E CA -0.335 55.421 56.400 -1.074 0.000 0.999 37 E CB 0.337 29.496 29.700 -0.902 0.000 1.040 37 E HN 0.236 nan 8.360 nan 0.000 0.469 38 V N 2.399 122.253 119.914 -0.100 0.000 2.617 38 V HA 0.012 4.132 4.120 -0.000 0.000 0.304 38 V C 0.409 176.629 176.094 0.210 0.000 1.040 38 V CA 0.233 62.584 62.300 0.085 0.000 1.149 38 V CB 0.297 32.165 31.823 0.075 0.000 0.914 38 V HN 0.511 nan 8.190 nan 0.000 0.487 39 L N 4.563 125.917 121.223 0.219 0.000 3.014 39 L HA 0.645 4.985 4.340 -0.000 0.000 0.263 39 L C 0.123 177.089 176.870 0.161 0.000 1.207 39 L CA 0.010 54.990 54.840 0.234 0.000 1.017 39 L CB -0.049 42.154 42.059 0.241 0.000 1.360 39 L HN 0.622 nan 8.230 nan 0.000 0.560 40 M N 1.364 121.055 119.600 0.152 0.000 2.529 40 M HA 0.405 4.885 4.480 -0.000 0.000 0.291 40 M C -2.289 174.099 176.300 0.146 0.000 1.093 40 M CA -0.253 55.129 55.300 0.136 0.000 0.890 40 M CB 2.959 35.645 32.600 0.143 0.000 1.794 40 M HN -0.065 nan 8.290 nan 0.000 0.524 41 I N 1.406 122.049 120.570 0.121 0.000 2.647 41 I HA 0.538 4.708 4.170 -0.000 0.000 0.295 41 I C 0.648 176.815 176.117 0.083 0.000 1.078 41 I CA -0.269 61.101 61.300 0.118 0.000 1.048 41 I CB 1.560 39.608 38.000 0.080 0.000 1.239 41 I HN 0.937 nan 8.210 nan 0.000 0.421 42 A N 6.259 129.133 122.820 0.090 0.000 1.889 42 A HA 0.023 4.343 4.320 -0.000 0.000 0.209 42 A C 0.990 178.531 177.584 -0.073 0.000 1.315 42 A CA 1.481 53.468 52.037 -0.082 0.000 0.611 42 A CB -0.717 18.224 19.000 -0.099 0.000 0.950 42 A HN 1.035 nan 8.150 nan 0.000 0.477 43 N N -1.716 116.961 118.700 -0.038 0.000 3.192 43 N HA -0.247 4.493 4.740 -0.000 0.000 0.195 43 N C 1.073 176.554 175.510 -0.047 0.000 0.856 43 N CA 1.448 54.482 53.050 -0.026 0.000 0.926 43 N CB -1.462 37.023 38.487 -0.004 0.000 0.778 43 N HN 1.058 nan 8.380 nan 0.000 0.685 44 G N -0.415 108.368 108.800 -0.029 0.000 2.476 44 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 44 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 44 G C 0.262 175.139 174.900 -0.039 0.000 1.164 44 G CA 1.549 46.630 45.100 -0.030 0.000 0.768 44 G HN 0.754 nan 8.290 nan 0.000 0.560 45 E N 0.534 120.716 120.200 -0.031 0.000 2.265 45 E HA 0.209 4.559 4.350 -0.000 0.000 0.262 45 E C -0.486 176.098 176.600 -0.025 0.000 0.889 45 E CA -0.436 55.946 56.400 -0.030 0.000 0.789 45 E CB 1.507 31.197 29.700 -0.016 0.000 1.221 45 E HN 0.714 nan 8.360 nan 0.000 0.414 46 E N 0.659 120.836 120.200 -0.038 0.000 2.534 46 E HA 0.015 4.365 4.350 -0.000 0.000 0.264 46 E C -0.339 176.267 176.600 0.010 0.000 0.981 46 E CA -0.025 56.365 56.400 -0.017 0.000 0.948 46 E CB 0.458 30.149 29.700 -0.016 0.000 0.934 46 E HN 0.010 nan 8.360 nan 0.000 0.459 47 V N 3.937 123.869 119.914 0.030 0.000 2.154 47 V HA 0.060 4.180 4.120 -0.000 0.000 0.265 47 V C -0.331 175.793 176.094 0.049 0.000 1.293 47 V CA -0.804 61.518 62.300 0.037 0.000 1.205 47 V CB -0.949 30.901 31.823 0.044 0.000 1.306 47 V HN 0.601 nan 8.190 nan 0.000 0.479 48 K N 2.720 123.145 120.400 0.041 0.000 2.518 48 K HA 0.310 4.630 4.320 -0.000 0.000 0.276 48 K C -0.198 176.429 176.600 0.046 0.000 0.974 48 K CA 0.021 56.336 56.287 0.047 0.000 0.986 48 K CB 0.181 32.702 32.500 0.034 0.000 0.901 48 K HN 0.550 nan 8.250 nan 0.000 0.497 49 I N -2.289 118.313 120.570 0.053 0.000 3.205 49 I HA 0.732 4.902 4.170 -0.000 0.000 0.310 49 I C 0.621 176.749 176.117 0.017 0.000 1.089 49 I CA -0.355 60.971 61.300 0.043 0.000 1.023 49 I CB 1.659 39.703 38.000 0.072 0.000 1.269 49 I HN 0.547 nan 8.210 nan 0.000 0.512 50 G N 0.601 109.397 108.800 -0.008 0.000 2.851 50 G HA2 0.466 4.426 3.960 -0.000 0.000 0.208 50 G HA3 0.466 4.426 3.960 -0.000 0.000 0.208 50 G C 0.257 175.120 174.900 -0.061 0.000 1.894 50 G CA 0.196 45.282 45.100 -0.025 0.000 0.732 50 G HN 1.043 nan 8.290 nan 0.000 0.802 51 V N -0.529 119.332 119.914 -0.087 0.000 3.524 51 V HA 0.271 4.391 4.120 -0.000 0.000 0.303 51 V C -2.247 173.688 176.094 -0.264 0.000 1.130 51 V CA -1.178 61.037 62.300 -0.141 0.000 1.225 51 V CB -0.615 31.128 31.823 -0.134 0.000 1.056 51 V HN 0.369 nan 8.190 nan 0.000 0.495 52 P HA -0.129 nan 4.420 nan 0.000 0.246 52 P C 0.102 176.604 177.300 -1.329 0.000 1.092 52 P CA 1.506 64.109 63.100 -0.828 0.000 0.795 52 P CB -0.763 30.355 31.700 -0.971 0.000 0.700 53 F N -0.118 119.858 119.950 0.043 0.000 1.398 53 F HA -0.358 4.169 4.527 -0.000 0.000 0.069 53 F C 0.640 176.468 175.800 0.045 0.000 0.152 53 F CA 0.370 58.401 58.000 0.052 0.000 0.300 53 F CB -1.672 37.369 39.000 0.069 0.000 0.715 53 F HN 0.260 nan 8.300 nan 0.000 0.665 54 V N 1.699 121.840 119.914 0.378 0.000 3.234 54 V HA 0.335 4.455 4.120 -0.000 0.000 0.317 54 V C 0.601 176.824 176.094 0.214 0.000 1.081 54 V CA 0.260 62.682 62.300 0.204 0.000 1.037 54 V CB 1.437 33.365 31.823 0.176 0.000 1.148 54 V HN 0.953 nan 8.190 nan 0.000 0.453 55 D N 1.254 121.725 120.400 0.118 0.000 2.458 55 D HA 0.194 4.834 4.640 -0.000 0.000 0.252 55 D C 1.022 177.389 176.300 0.111 0.000 1.221 55 D CA 0.937 54.997 54.000 0.100 0.000 0.985 55 D CB -1.067 39.762 40.800 0.047 0.000 1.050 55 D HN 0.666 nan 8.370 nan 0.000 0.411 56 G N -1.041 107.804 108.800 0.075 0.000 2.525 56 G HA2 0.417 4.377 3.960 -0.000 0.000 0.276 56 G HA3 0.417 4.377 3.960 -0.000 0.000 0.276 56 G C 0.544 175.481 174.900 0.063 0.000 1.388 56 G CA 0.281 45.416 45.100 0.059 0.000 1.050 56 G HN 0.872 nan 8.290 nan 0.000 0.520 57 G N -2.781 106.043 108.800 0.040 0.000 2.892 57 G HA2 0.254 4.214 3.960 -0.000 0.000 0.686 57 G HA3 0.254 4.214 3.960 -0.000 0.000 0.686 57 G C -0.496 174.417 174.900 0.023 0.000 1.244 57 G CA -0.014 45.105 45.100 0.032 0.000 0.947 57 G HN 1.580 nan 8.290 nan 0.000 0.584 58 V N 3.648 123.560 119.914 -0.005 0.000 3.156 58 V HA 0.870 4.990 4.120 -0.000 0.000 0.310 58 V C -0.266 175.794 176.094 -0.057 0.000 1.234 58 V CA -1.164 61.115 62.300 -0.035 0.000 1.065 58 V CB 2.230 34.020 31.823 -0.053 0.000 1.088 58 V HN 0.909 nan 8.190 nan 0.000 0.451 59 I N 2.967 123.478 120.570 -0.099 0.000 2.439 59 I HA 0.441 4.611 4.170 -0.000 0.000 0.283 59 I C -0.395 175.637 176.117 -0.142 0.000 1.023 59 I CA -0.530 60.700 61.300 -0.116 0.000 1.100 59 I CB 1.563 39.428 38.000 -0.225 0.000 1.238 59 I HN 0.504 nan 8.210 nan 0.000 0.445 60 K N 4.996 125.328 120.400 -0.113 0.000 2.098 60 K HA 0.914 5.234 4.320 -0.000 0.000 0.258 60 K C -0.542 176.013 176.600 -0.075 0.000 0.973 60 K CA -0.674 55.531 56.287 -0.136 0.000 0.898 60 K CB 2.348 34.788 32.500 -0.099 0.000 1.057 60 K HN 0.656 nan 8.250 nan 0.000 0.447 61 A N 1.378 124.146 122.820 -0.086 0.000 2.597 61 A HA 0.348 4.668 4.320 -0.000 0.000 0.292 61 A C -1.754 175.817 177.584 -0.022 0.000 1.057 61 A CA -0.717 51.316 52.037 -0.006 0.000 0.674 61 A CB 1.531 20.598 19.000 0.112 0.000 1.278 61 A HN 0.659 nan 8.150 nan 0.000 0.416 62 E N 0.243 120.445 120.200 0.003 0.000 2.242 62 E HA 0.543 4.893 4.350 -0.000 0.000 0.275 62 E C -0.436 176.173 176.600 0.015 0.000 1.002 62 E CA -0.318 56.078 56.400 -0.005 0.000 0.841 62 E CB 1.571 31.267 29.700 -0.008 0.000 1.109 62 E HN 1.353 nan 8.360 nan 0.000 0.394 63 V N 2.346 122.266 119.914 0.010 0.000 2.368 63 V HA 0.446 4.566 4.120 -0.000 0.000 0.266 63 V C -0.198 175.894 176.094 -0.003 0.000 1.045 63 V CA -0.892 61.427 62.300 0.032 0.000 0.899 63 V CB 0.922 32.787 31.823 0.069 0.000 1.006 63 V HN 0.436 nan 8.190 nan 0.000 0.470 64 V N 4.411 124.318 119.914 -0.013 0.000 2.247 64 V HA 0.786 4.906 4.120 -0.000 0.000 0.262 64 V C 0.928 176.969 176.094 -0.087 0.000 1.096 64 V CA 0.026 62.298 62.300 -0.046 0.000 0.895 64 V CB -0.735 31.070 31.823 -0.030 0.000 1.141 64 V HN 1.959 nan 8.190 nan 0.000 0.478 65 A N 3.373 126.103 122.820 -0.150 0.000 4.207 65 A HA -0.106 4.214 4.320 -0.000 0.000 0.604 65 A C -0.117 177.384 177.584 -0.137 0.000 0.810 65 A CA 0.532 52.429 52.037 -0.233 0.000 0.449 65 A CB -0.789 18.137 19.000 -0.123 0.000 3.445 65 A HN 1.001 nan 8.150 nan 0.000 0.518 66 H N -0.070 118.954 119.070 -0.076 0.000 2.737 66 H HA 0.871 5.427 4.556 -0.000 0.000 0.358 66 H C 0.680 176.111 175.328 0.173 0.000 1.187 66 H CA -0.387 55.633 56.048 -0.047 0.000 1.221 66 H CB 1.382 31.166 29.762 0.038 0.000 1.799 66 H HN 1.836 nan 8.280 nan 0.000 0.568 67 G N -0.454 108.707 108.800 0.602 0.000 2.495 67 G HA2 0.423 4.383 3.960 -0.000 0.000 0.294 67 G HA3 0.423 4.383 3.960 -0.000 0.000 0.294 67 G C -1.509 173.627 174.900 0.393 0.000 1.397 67 G CA -1.043 44.422 45.100 0.609 0.000 0.790 67 G HN 0.408 nan 8.290 nan 0.000 0.486 68 R N 0.656 121.080 120.500 -0.128 0.000 2.358 68 R HA 0.489 4.829 4.340 -0.000 0.000 0.309 68 R C 0.773 176.880 176.300 -0.322 0.000 1.026 68 R CA -0.307 55.532 56.100 -0.435 0.000 0.909 68 R CB 1.533 31.381 30.300 -0.754 0.000 1.153 68 R HN 0.747 nan 8.270 nan 0.000 0.515 69 G N 1.883 110.425 108.800 -0.429 0.000 2.393 69 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.268 69 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.268 69 G C 0.065 174.798 174.900 -0.280 0.000 1.472 69 G CA -0.437 44.406 45.100 -0.428 0.000 1.059 69 G HN 0.551 nan 8.290 nan 0.000 0.555 70 E N -0.576 119.487 120.200 -0.229 0.000 2.521 70 E HA 0.001 4.351 4.350 -0.000 0.000 0.269 70 E C 0.029 176.534 176.600 -0.158 0.000 1.182 70 E CA 0.666 56.970 56.400 -0.159 0.000 1.053 70 E CB 0.314 29.941 29.700 -0.122 0.000 1.013 70 E HN 0.335 nan 8.360 nan 0.000 0.470 71 K N 1.860 122.190 120.400 -0.117 0.000 2.484 71 K HA 0.177 4.497 4.320 -0.000 0.000 0.226 71 K C -1.013 175.552 176.600 -0.057 0.000 1.031 71 K CA -0.458 55.767 56.287 -0.104 0.000 1.026 71 K CB 0.300 32.742 32.500 -0.096 0.000 1.412 71 K HN 0.297 nan 8.250 nan 0.000 0.492 72 V N 1.616 121.511 119.914 -0.032 0.000 2.673 72 V HA 0.159 4.279 4.120 -0.000 0.000 0.303 72 V C 0.048 176.149 176.094 0.012 0.000 1.046 72 V CA -0.391 61.909 62.300 -0.000 0.000 1.126 72 V CB 0.324 32.166 31.823 0.031 0.000 0.934 72 V HN 0.480 nan 8.190 nan 0.000 0.487 73 K N 5.271 125.669 120.400 -0.003 0.000 2.248 73 K HA 0.542 4.862 4.320 -0.000 0.000 0.281 73 K C -0.660 175.937 176.600 -0.004 0.000 1.054 73 K CA -0.271 56.012 56.287 -0.007 0.000 0.903 73 K CB 1.813 34.300 32.500 -0.021 0.000 1.077 73 K HN 0.670 nan 8.250 nan 0.000 0.474 74 I N 3.532 124.102 120.570 0.000 0.000 2.297 74 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 74 I C -0.262 175.846 176.117 -0.015 0.000 1.033 74 I CA -0.857 60.440 61.300 -0.005 0.000 1.253 74 I CB 1.150 39.148 38.000 -0.003 0.000 1.396 74 I HN 0.088 nan 8.210 nan 0.000 0.476 75 V N 6.823 126.728 119.914 -0.016 0.000 2.513 75 V HA 0.414 4.534 4.120 -0.000 0.000 0.299 75 V C -0.087 175.999 176.094 -0.014 0.000 1.035 75 V CA -0.818 61.467 62.300 -0.026 0.000 0.889 75 V CB 1.861 33.667 31.823 -0.029 0.000 0.988 75 V HN 0.610 nan 8.190 nan 0.000 0.440 76 K N 4.891 125.261 120.400 -0.052 0.000 2.621 76 K HA 0.476 4.796 4.320 -0.000 0.000 0.233 76 K C -1.404 175.097 176.600 -0.165 0.000 0.972 76 K CA -0.203 56.039 56.287 -0.076 0.000 0.988 76 K CB 1.883 34.324 32.500 -0.099 0.000 1.187 76 K HN 0.618 nan 8.250 nan 0.000 0.471 77 F N 2.192 122.037 119.950 -0.175 0.000 2.482 77 F HA 0.468 4.995 4.527 -0.000 0.000 0.331 77 F C -0.577 175.221 175.800 -0.002 0.000 1.115 77 F CA -0.870 57.038 58.000 -0.154 0.000 0.955 77 F CB 1.343 40.286 39.000 -0.096 0.000 1.136 77 F HN 0.265 nan 8.300 nan 0.000 0.452 78 R N 6.769 126.868 120.500 -0.668 0.000 2.467 78 R HA 0.318 4.658 4.340 -0.000 0.000 0.299 78 R C -0.613 175.253 176.300 -0.722 0.000 1.120 78 R CA -0.872 54.975 56.100 -0.422 0.000 0.940 78 R CB 0.852 31.197 30.300 0.076 0.000 1.161 78 R HN 0.860 nan 8.270 nan 0.000 0.506 79 R N 3.000 123.067 120.500 -0.722 0.000 2.756 79 R HA 0.056 4.396 4.340 -0.000 0.000 0.264 79 R C -0.126 176.069 176.300 -0.176 0.000 1.026 79 R CA -0.036 55.808 56.100 -0.427 0.000 1.121 79 R CB 0.376 30.604 30.300 -0.119 0.000 0.999 79 R HN 0.742 nan 8.270 nan 0.000 0.449 80 R N -1.153 119.306 120.500 -0.067 0.000 3.977 80 R HA -0.150 4.190 4.340 -0.000 0.000 0.428 80 R C -0.669 175.629 176.300 -0.003 0.000 1.079 80 R CA 1.830 57.923 56.100 -0.012 0.000 1.269 80 R CB -0.923 29.369 30.300 -0.014 0.000 1.856 80 R HN 0.662 nan 8.270 nan 0.000 0.551 81 K N 0.335 120.721 120.400 -0.023 0.000 2.318 81 K HA 0.256 4.576 4.320 -0.000 0.000 0.249 81 K C -0.308 176.366 176.600 0.123 0.000 0.942 81 K CA -0.924 55.383 56.287 0.033 0.000 0.808 81 K CB 1.098 33.598 32.500 -0.000 0.000 1.189 81 K HN -0.000 nan 8.250 nan 0.000 0.428 82 H N 1.189 120.280 119.070 0.036 0.000 4.288 82 H HA 0.051 4.607 4.556 -0.000 0.000 0.184 82 H C -1.208 174.214 175.328 0.155 0.000 1.451 82 H CA 0.360 56.453 56.048 0.075 0.000 1.364 82 H CB -1.030 28.768 29.762 0.059 0.000 1.615 82 H HN 0.356 nan 8.280 nan 0.000 0.800 83 Y N 1.092 121.371 120.300 -0.035 0.000 2.326 83 Y HA 0.480 5.030 4.550 -0.000 0.000 0.329 83 Y C -0.640 175.253 175.900 -0.012 0.000 0.973 83 Y CA -0.952 57.116 58.100 -0.053 0.000 1.162 83 Y CB 0.654 39.065 38.460 -0.082 0.000 1.147 83 Y HN 0.170 nan 8.280 nan 0.000 0.456 84 R N 4.731 125.018 120.500 -0.355 0.000 2.668 84 R HA 0.470 4.810 4.340 -0.000 0.000 0.272 84 R C -1.858 174.212 176.300 -0.384 0.000 1.019 84 R CA -1.287 54.670 56.100 -0.239 0.000 0.894 84 R CB 2.718 33.019 30.300 0.002 0.000 1.228 84 R HN 0.600 nan 8.270 nan 0.000 0.460 85 K N 2.294 122.518 120.400 -0.293 0.000 2.635 85 K HA 0.174 4.494 4.320 -0.000 0.000 0.266 85 K C -1.649 174.886 176.600 -0.107 0.000 1.033 85 K CA -0.370 55.797 56.287 -0.201 0.000 0.919 85 K CB 1.806 34.151 32.500 -0.258 0.000 1.289 85 K HN 0.417 nan 8.250 nan 0.000 0.463 86 Q N 1.806 121.565 119.800 -0.068 0.000 2.235 86 Q HA 0.444 4.784 4.340 -0.000 0.000 0.256 86 Q C -1.400 174.585 176.000 -0.025 0.000 0.951 86 Q CA -0.426 55.350 55.803 -0.046 0.000 0.890 86 Q CB 2.198 30.909 28.738 -0.046 0.000 1.279 86 Q HN 0.429 nan 8.270 nan 0.000 0.444 87 Q N 0.521 120.313 119.800 -0.014 0.000 2.364 87 Q HA 0.520 4.860 4.340 -0.000 0.000 0.257 87 Q C -1.446 174.563 176.000 0.015 0.000 0.956 87 Q CA -0.438 55.367 55.803 0.003 0.000 0.924 87 Q CB 1.503 30.247 28.738 0.009 0.000 1.413 87 Q HN 0.859 nan 8.270 nan 0.000 0.418 88 G N 1.771 110.584 108.800 0.023 0.000 2.356 88 G HA2 0.510 4.470 3.960 -0.000 0.000 0.322 88 G HA3 0.510 4.470 3.960 -0.000 0.000 0.322 88 G C -1.297 173.651 174.900 0.080 0.000 1.125 88 G CA 0.017 45.135 45.100 0.030 0.000 0.885 88 G HN 0.597 nan 8.290 nan 0.000 0.467 89 H N 0.447 119.493 119.070 -0.041 0.000 2.771 89 H HA 0.685 5.241 4.556 -0.000 0.000 0.367 89 H C 0.692 175.976 175.328 -0.073 0.000 1.172 89 H CA -1.050 54.971 56.048 -0.044 0.000 1.186 89 H CB 2.257 32.001 29.762 -0.031 0.000 1.790 89 H HN 0.476 nan 8.280 nan 0.000 0.556 90 R N 0.911 120.945 120.500 -0.777 0.000 2.702 90 R HA 0.148 4.488 4.340 -0.000 0.000 0.223 90 R C -0.684 175.251 176.300 -0.609 0.000 0.953 90 R CA 0.351 56.122 56.100 -0.548 0.000 1.068 90 R CB 0.419 30.475 30.300 -0.406 0.000 1.600 90 R HN 0.726 nan 8.270 nan 0.000 0.602 91 Q N -1.336 117.976 119.800 -0.813 0.000 0.361 91 Q HA -0.225 4.115 4.340 -0.000 0.000 0.241 91 Q C -1.866 173.988 176.000 -0.244 0.000 1.096 91 Q CA 1.563 57.167 55.803 -0.331 0.000 0.205 91 Q CB -0.547 28.109 28.738 -0.136 0.000 5.642 91 Q HN 0.293 nan 8.270 nan 0.000 0.291 92 W N 1.756 123.073 121.300 0.029 0.000 2.950 92 W HA 0.775 5.435 4.660 -0.000 0.000 0.340 92 W C -0.661 176.016 176.519 0.263 0.000 1.139 92 W CA -0.200 57.226 57.345 0.134 0.000 1.188 92 W CB 1.582 31.094 29.460 0.086 0.000 1.426 92 W HN 0.577 nan 8.180 nan 0.000 0.531 93 F N 0.492 120.656 119.950 0.358 0.000 2.635 93 F HA 0.664 5.191 4.527 -0.000 0.000 0.314 93 F C -0.787 175.118 175.800 0.174 0.000 1.119 93 F CA -1.061 57.051 58.000 0.187 0.000 1.000 93 F CB 1.012 40.079 39.000 0.113 0.000 1.278 93 F HN 0.187 nan 8.300 nan 0.000 0.446 94 T N 0.587 115.091 114.554 -0.084 0.000 2.867 94 T HA 0.593 4.943 4.350 -0.000 0.000 0.282 94 T C -1.165 173.428 174.700 -0.179 0.000 1.000 94 T CA -0.613 61.384 62.100 -0.173 0.000 1.042 94 T CB 1.918 70.681 68.868 -0.176 0.000 0.973 94 T HN 0.575 nan 8.240 nan 0.000 0.465 95 D N 0.619 120.927 120.400 -0.153 0.000 2.342 95 D HA 0.613 5.253 4.640 -0.000 0.000 0.243 95 D C -0.237 176.061 176.300 -0.003 0.000 1.019 95 D CA -0.492 53.445 54.000 -0.105 0.000 0.864 95 D CB 1.876 42.575 40.800 -0.169 0.000 1.315 95 D HN 0.659 nan 8.370 nan 0.000 0.468 96 V N -0.822 119.108 119.914 0.026 0.000 3.074 96 V HA 0.573 4.693 4.120 -0.000 0.000 0.314 96 V C 0.471 176.596 176.094 0.053 0.000 1.117 96 V CA -0.839 61.503 62.300 0.070 0.000 1.014 96 V CB 2.313 34.231 31.823 0.159 0.000 1.057 96 V HN 0.559 nan 8.190 nan 0.000 0.438 97 K N 0.408 120.840 120.400 0.054 0.000 2.399 97 K HA 0.447 4.767 4.320 -0.000 0.000 0.196 97 K C -0.412 176.217 176.600 0.048 0.000 1.103 97 K CA -0.060 56.251 56.287 0.040 0.000 0.986 97 K CB 0.211 32.725 32.500 0.023 0.000 0.952 97 K HN 0.695 nan 8.250 nan 0.000 0.541 98 I N 2.053 122.661 120.570 0.063 0.000 8.182 98 I HA -0.260 3.909 4.170 -0.000 0.000 0.126 98 I C 0.616 176.751 176.117 0.030 0.000 1.835 98 I CA 1.047 62.381 61.300 0.058 0.000 2.072 98 I CB -1.089 36.955 38.000 0.074 0.000 3.753 98 I HN 0.431 nan 8.210 nan 0.000 0.180 99 T N 0.739 115.300 114.554 0.011 0.000 2.978 99 T HA 0.378 4.728 4.350 -0.000 0.000 0.248 99 T C 1.382 176.080 174.700 -0.004 0.000 1.018 99 T CA 0.377 62.479 62.100 0.003 0.000 1.026 99 T CB 0.265 69.129 68.868 -0.006 0.000 1.032 99 T HN 0.752 nan 8.240 nan 0.000 0.485 100 G N 2.862 111.652 108.800 -0.016 0.000 2.781 100 G HA2 0.360 4.321 3.960 -0.000 0.000 0.157 100 G HA3 0.360 4.321 3.960 -0.000 0.000 0.157 100 G C 0.176 175.070 174.900 -0.009 0.000 1.823 100 G CA 0.274 45.360 45.100 -0.024 0.000 0.932 100 G HN 0.588 nan 8.290 nan 0.000 0.398 101 I N -0.037 120.523 120.570 -0.016 0.000 6.681 101 I HA -0.137 4.033 4.170 -0.000 0.000 0.126 101 I C 0.320 176.444 176.117 0.011 0.000 1.829 101 I CA 0.495 61.797 61.300 0.004 0.000 2.038 101 I CB -2.698 35.319 38.000 0.029 0.000 3.527 101 I HN 0.567 nan 8.210 nan 0.000 0.169 102 S N 2.037 117.738 115.700 0.003 0.000 2.433 102 S HA 0.853 5.323 4.470 -0.000 0.000 0.310 102 S C 0.687 175.297 174.600 0.017 0.000 1.097 102 S CA -0.071 58.134 58.200 0.007 0.000 1.103 102 S CB 2.266 65.465 63.200 -0.003 0.000 0.992 102 S HN 1.107 nan 8.310 nan 0.000 0.469 103 A N 0.000 122.833 122.820 0.022 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.053 52.037 0.027 0.000 0.836 103 A CB 0.000 19.014 19.000 0.023 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486