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 2c57_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRXXX XXGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA DATA SEQUENCE FQEAQKNN 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 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 K N 4.877 125.199 120.400 -0.130 0.000 2.211 2 K HA 0.807 5.127 4.320 -0.000 0.000 0.275 2 K C -1.123 175.389 176.600 -0.146 0.000 1.024 2 K CA -0.424 55.741 56.287 -0.203 0.000 0.887 2 K CB 1.153 33.423 32.500 -0.383 0.000 1.084 2 K HN 0.583 nan 8.250 nan 0.000 0.463 3 I N 2.845 123.372 120.570 -0.071 0.000 2.404 3 I HA 0.383 4.553 4.170 -0.000 0.000 0.293 3 I C -0.605 175.575 176.117 0.105 0.000 0.992 3 I CA -1.293 60.035 61.300 0.046 0.000 1.149 3 I CB 1.463 39.477 38.000 0.024 0.000 1.315 3 I HN 0.614 nan 8.210 nan 0.000 0.446 4 L N 7.958 129.314 121.223 0.222 0.000 2.275 4 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 4 L C -0.478 176.429 176.870 0.061 0.000 1.046 4 L CA -0.315 54.611 54.840 0.143 0.000 0.805 4 L CB 1.435 43.497 42.059 0.005 0.000 1.193 4 L HN 0.291 nan 8.230 nan 0.000 0.426 5 V N 6.587 126.519 119.914 0.029 0.000 2.370 5 V HA 0.456 4.576 4.120 -0.000 0.000 0.283 5 V C 0.181 176.395 176.094 0.200 0.000 1.023 5 V CA -0.503 61.874 62.300 0.128 0.000 0.857 5 V CB 1.062 32.986 31.823 0.167 0.000 0.985 5 V HN 0.574 nan 8.190 nan 0.000 0.443 6 I N 5.036 125.740 120.570 0.225 0.000 2.359 6 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 6 I C -0.312 175.958 176.117 0.255 0.000 1.018 6 I CA -0.444 61.020 61.300 0.273 0.000 1.173 6 I CB 1.442 39.587 38.000 0.241 0.000 1.326 6 I HN 0.554 nan 8.210 nan 0.000 0.462 7 Q N 5.133 125.074 119.800 0.236 0.000 2.257 7 Q HA 0.446 4.786 4.340 -0.000 0.000 0.255 7 Q C 0.317 176.378 176.000 0.102 0.000 0.920 7 Q CA -0.322 55.588 55.803 0.177 0.000 0.927 7 Q CB 2.400 31.232 28.738 0.157 0.000 1.229 7 Q HN 0.795 nan 8.270 nan 0.000 0.433 8 G N 2.896 111.748 108.800 0.087 0.000 2.510 8 G HA2 0.442 4.402 3.960 -0.000 0.000 0.280 8 G HA3 0.442 4.402 3.960 -0.000 0.000 0.280 8 G C -2.357 172.498 174.900 -0.076 0.000 1.386 8 G CA -1.145 43.974 45.100 0.031 0.000 1.047 8 G HN 0.380 nan 8.290 nan 0.000 0.527 9 P HA -0.015 nan 4.420 nan 0.000 0.267 9 P C 0.009 177.207 177.300 -0.170 0.000 1.200 9 P CA 0.176 63.115 63.100 -0.269 0.000 0.772 9 P CB 0.596 31.951 31.700 -0.573 0.000 0.855 10 N N -0.256 118.374 118.700 -0.116 0.000 2.922 10 N HA -0.208 4.532 4.740 -0.000 0.000 0.231 10 N C 1.285 176.764 175.510 -0.051 0.000 0.889 10 N CA 1.219 54.224 53.050 -0.074 0.000 1.027 10 N CB -1.697 36.747 38.487 -0.073 0.000 1.059 10 N HN 0.443 nan 8.380 nan 0.000 0.613 11 L N 1.616 122.812 121.223 -0.046 0.000 2.261 11 L HA -0.157 4.183 4.340 -0.000 0.000 0.216 11 L C 2.108 178.948 176.870 -0.051 0.000 1.114 11 L CA 1.653 56.477 54.840 -0.027 0.000 0.777 11 L CB -0.488 41.573 42.059 0.003 0.000 0.910 11 L HN 0.397 nan 8.230 nan 0.000 0.440 12 N N -0.415 118.253 118.700 -0.054 0.000 2.459 12 N HA -0.176 4.564 4.740 -0.000 0.000 0.181 12 N C 1.389 176.865 175.510 -0.057 0.000 1.046 12 N CA 0.912 53.924 53.050 -0.063 0.000 0.904 12 N CB -0.159 38.299 38.487 -0.048 0.000 0.964 12 N HN 0.303 nan 8.380 nan 0.000 0.444 13 M N 0.813 120.386 119.600 -0.046 0.000 2.628 13 M HA 0.223 4.703 4.480 -0.000 0.000 0.232 13 M C 0.172 176.449 176.300 -0.039 0.000 1.128 13 M CA -0.173 55.104 55.300 -0.039 0.000 1.040 13 M CB -0.826 31.755 32.600 -0.032 0.000 1.608 13 M HN 0.060 nan 8.290 nan 0.000 0.507 14 L N 0.400 121.593 121.223 -0.049 0.000 2.462 14 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 14 L C 1.389 178.232 176.870 -0.046 0.000 1.166 14 L CA 0.340 55.153 54.840 -0.046 0.000 0.880 14 L CB -0.060 41.964 42.059 -0.058 0.000 1.142 14 L HN 0.620 nan 8.230 nan 0.000 0.473 15 G N 0.395 109.174 108.800 -0.034 0.000 2.352 15 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.204 15 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.204 15 G C 0.623 175.508 174.900 -0.024 0.000 1.004 15 G CA 0.598 45.680 45.100 -0.031 0.000 0.648 15 G HN 0.794 nan 8.290 nan 0.000 0.491 16 H N -0.164 118.892 119.070 -0.023 0.000 2.439 16 H HA 0.772 5.328 4.556 -0.000 0.000 0.299 16 H C 2.045 177.364 175.328 -0.016 0.000 1.033 16 H CA 2.000 58.038 56.048 -0.018 0.000 1.348 16 H CB -0.645 29.106 29.762 -0.017 0.000 1.449 16 H HN 1.253 nan 8.280 nan 0.000 0.544 24 M N 0.755 120.349 119.600 -0.010 0.000 3.763 24 M HA 0.603 5.083 4.480 -0.000 0.000 0.183 24 M C -0.203 176.085 176.300 -0.020 0.000 1.544 24 M CA -0.098 55.194 55.300 -0.014 0.000 1.722 24 M CB -1.191 31.402 32.600 -0.012 0.000 1.155 24 M HN 0.844 nan 8.290 nan 0.000 0.528 25 V N 1.207 121.106 119.914 -0.026 0.000 2.656 25 V HA 0.649 4.769 4.120 -0.000 0.000 0.307 25 V C 0.615 176.672 176.094 -0.061 0.000 1.051 25 V CA -0.578 61.698 62.300 -0.039 0.000 0.893 25 V CB 2.080 33.884 31.823 -0.033 0.000 0.999 25 V HN 0.831 nan 8.190 nan 0.000 0.426 26 T N 1.441 115.946 114.554 -0.081 0.000 2.874 26 T HA 0.397 4.746 4.350 -0.000 0.000 0.281 26 T C 0.949 175.539 174.700 -0.184 0.000 0.994 26 T CA -0.419 61.614 62.100 -0.112 0.000 1.015 26 T CB 1.262 70.068 68.868 -0.104 0.000 1.028 26 T HN 0.401 nan 8.240 nan 0.000 0.523 27 L N 0.627 121.715 121.223 -0.225 0.000 2.083 27 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 27 L C 1.920 178.441 176.870 -0.582 0.000 1.083 27 L CA 1.871 56.471 54.840 -0.400 0.000 0.752 27 L CB -1.092 40.762 42.059 -0.342 0.000 0.899 27 L HN 0.696 nan 8.230 nan 0.000 0.433 28 D N -0.621 119.568 120.400 -0.353 0.000 2.123 28 D HA -0.238 4.402 4.640 -0.000 0.000 0.196 28 D C 2.180 178.323 176.300 -0.262 0.000 0.992 28 D CA 1.433 55.265 54.000 -0.280 0.000 0.833 28 D CB -0.084 40.631 40.800 -0.142 0.000 0.954 28 D HN 0.519 nan 8.370 nan 0.000 0.455 29 Q N -0.166 119.508 119.800 -0.209 0.000 2.124 29 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 29 Q C 2.435 178.326 176.000 -0.181 0.000 0.977 29 Q CA 0.665 56.379 55.803 -0.149 0.000 0.850 29 Q CB 0.006 28.682 28.738 -0.103 0.000 0.901 29 Q HN 0.340 nan 8.270 nan 0.000 0.429 30 I N -0.279 120.118 120.570 -0.287 0.000 2.179 30 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 30 I C 1.931 177.887 176.117 -0.269 0.000 1.088 30 I CA 1.511 62.629 61.300 -0.303 0.000 1.357 30 I CB -0.328 37.395 38.000 -0.462 0.000 1.051 30 I HN 0.306 nan 8.210 nan 0.000 0.409 31 H N 0.606 119.417 119.070 -0.431 0.000 2.319 31 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 31 H C 2.185 177.311 175.328 -0.337 0.000 1.092 31 H CA 1.459 57.106 56.048 -0.668 0.000 1.302 31 H CB -0.104 28.782 29.762 -1.460 0.000 1.373 31 H HN 0.486 nan 8.280 nan 0.000 0.497 32 E N 1.000 121.128 120.200 -0.120 0.000 2.204 32 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 32 E C 1.998 178.619 176.600 0.035 0.000 0.990 32 E CA 0.906 57.296 56.400 -0.016 0.000 0.821 32 E CB -0.205 29.482 29.700 -0.020 0.000 0.750 32 E HN 0.544 nan 8.360 nan 0.000 0.477 33 I N 1.163 121.740 120.570 0.012 0.000 2.142 33 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 33 I C 2.729 178.922 176.117 0.127 0.000 1.078 33 I CA 1.394 62.728 61.300 0.056 0.000 1.343 33 I CB -0.220 37.795 38.000 0.025 0.000 1.046 33 I HN 0.168 nan 8.210 nan 0.000 0.405 34 M N -0.384 119.297 119.600 0.136 0.000 2.082 34 M HA -0.325 4.155 4.480 -0.000 0.000 0.258 34 M C 2.345 178.809 176.300 0.273 0.000 1.071 34 M CA 1.980 57.414 55.300 0.224 0.000 1.103 34 M CB -0.751 32.017 32.600 0.280 0.000 1.307 34 M HN 0.171 nan 8.290 nan 0.000 0.409 35 Q N 0.239 120.187 119.800 0.246 0.000 2.012 35 Q HA -0.192 4.148 4.340 -0.000 0.000 0.211 35 Q C 2.001 178.100 176.000 0.165 0.000 1.009 35 Q CA 3.050 58.975 55.803 0.202 0.000 0.866 35 Q CB -0.738 28.101 28.738 0.168 0.000 0.945 35 Q HN 0.498 nan 8.270 nan 0.000 0.414 36 T N 0.179 114.820 114.554 0.145 0.000 2.685 36 T HA -0.231 4.118 4.350 -0.000 0.000 0.268 36 T C 1.349 176.140 174.700 0.152 0.000 1.034 36 T CA 1.525 63.698 62.100 0.122 0.000 1.149 36 T CB -0.530 68.404 68.868 0.111 0.000 0.860 36 T HN 0.317 nan 8.240 nan 0.000 0.449 37 F N 1.482 121.462 119.950 0.051 0.000 2.186 37 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 37 F C 2.144 177.970 175.800 0.042 0.000 1.090 37 F CA 0.776 58.804 58.000 0.046 0.000 1.307 37 F CB -0.291 38.743 39.000 0.057 0.000 1.019 37 F HN -0.042 nan 8.300 nan 0.000 0.489 38 V N 0.350 120.348 119.914 0.140 0.000 2.302 38 V HA -0.183 3.937 4.120 -0.000 0.000 0.243 38 V C 2.708 178.786 176.094 -0.026 0.000 1.036 38 V CA 2.404 64.722 62.300 0.029 0.000 1.020 38 V CB -1.747 30.140 31.823 0.106 0.000 0.657 38 V HN 0.320 nan 8.190 nan 0.000 0.453 39 K N 0.066 120.480 120.400 0.022 0.000 2.218 39 K HA -0.261 4.059 4.320 -0.000 0.000 0.205 39 K C 2.071 178.657 176.600 -0.023 0.000 1.046 39 K CA 2.058 58.351 56.287 0.010 0.000 0.933 39 K CB -0.590 31.932 32.500 0.036 0.000 0.728 39 K HN 0.577 nan 8.250 nan 0.000 0.454 40 Q N -0.465 119.304 119.800 -0.052 0.000 2.159 40 Q HA 0.052 4.392 4.340 -0.000 0.000 0.194 40 Q C 2.411 178.316 176.000 -0.158 0.000 0.968 40 Q CA 1.583 57.335 55.803 -0.086 0.000 0.837 40 Q CB -0.543 28.154 28.738 -0.068 0.000 0.920 40 Q HN 0.450 nan 8.270 nan 0.000 0.485 41 G N 1.796 110.419 108.800 -0.294 0.000 2.615 41 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.213 41 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.213 41 G C 0.690 175.479 174.900 -0.186 0.000 1.135 41 G CA 0.741 45.631 45.100 -0.350 0.000 0.772 41 G HN 0.594 nan 8.290 nan 0.000 0.542 42 N N -1.447 117.179 118.700 -0.122 0.000 2.693 42 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 42 N C 0.033 175.507 175.510 -0.060 0.000 1.119 42 N CA 0.655 53.661 53.050 -0.073 0.000 0.717 42 N CB -1.347 37.103 38.487 -0.060 0.000 1.071 42 N HN 0.420 nan 8.380 nan 0.000 0.555 43 L N 0.351 121.535 121.223 -0.065 0.000 2.305 43 L HA 0.251 4.591 4.340 -0.000 0.000 0.281 43 L C 1.019 177.876 176.870 -0.020 0.000 1.085 43 L CA -0.543 54.274 54.840 -0.039 0.000 0.813 43 L CB 0.781 42.822 42.059 -0.031 0.000 1.157 43 L HN 0.013 nan 8.230 nan 0.000 0.436 44 D N 3.924 124.314 120.400 -0.017 0.000 2.398 44 D HA 0.134 4.774 4.640 -0.000 0.000 0.250 44 D C -1.056 175.234 176.300 -0.016 0.000 1.287 44 D CA 0.140 54.130 54.000 -0.018 0.000 0.992 44 D CB 0.483 41.271 40.800 -0.019 0.000 1.071 44 D HN 0.221 nan 8.370 nan 0.000 0.514 45 V N 3.929 123.835 119.914 -0.014 0.000 2.509 45 V HA 0.108 4.228 4.120 -0.000 0.000 0.289 45 V C -0.324 175.749 176.094 -0.035 0.000 1.026 45 V CA -0.943 61.347 62.300 -0.017 0.000 0.872 45 V CB 1.661 33.493 31.823 0.015 0.000 1.017 45 V HN 0.298 nan 8.190 nan 0.000 0.436 46 E N 4.270 124.428 120.200 -0.070 0.000 2.299 46 E HA 0.465 4.814 4.350 -0.000 0.000 0.272 46 E C -0.625 175.892 176.600 -0.138 0.000 1.043 46 E CA 0.265 56.604 56.400 -0.102 0.000 0.895 46 E CB 0.786 30.404 29.700 -0.137 0.000 1.011 46 E HN 0.523 nan 8.360 nan 0.000 0.432 47 L N 2.599 123.716 121.223 -0.177 0.000 2.331 47 L HA 0.514 4.854 4.340 -0.000 0.000 0.275 47 L C 0.087 176.645 176.870 -0.520 0.000 1.022 47 L CA -0.724 53.913 54.840 -0.337 0.000 0.812 47 L CB 1.663 43.472 42.059 -0.416 0.000 1.257 47 L HN 0.525 nan 8.230 nan 0.000 0.435 48 E N 1.708 121.576 120.200 -0.554 0.000 2.272 48 E HA 0.503 4.853 4.350 -0.000 0.000 0.269 48 E C -1.774 174.443 176.600 -0.637 0.000 0.877 48 E CA -0.621 55.487 56.400 -0.486 0.000 0.755 48 E CB 1.593 31.265 29.700 -0.046 0.000 1.192 48 E HN 0.291 nan 8.360 nan 0.000 0.422 49 F N 3.839 123.756 119.950 -0.055 0.000 2.443 49 F HA 0.545 5.072 4.527 -0.000 0.000 0.335 49 F C -0.521 175.343 175.800 0.106 0.000 1.104 49 F CA -0.893 57.017 58.000 -0.151 0.000 1.013 49 F CB 1.136 39.764 39.000 -0.620 0.000 1.136 49 F HN 0.374 nan 8.300 nan 0.000 0.470 50 F N 3.686 123.712 119.950 0.127 0.000 2.573 50 F HA 0.441 4.968 4.527 -0.000 0.000 0.316 50 F C -1.273 174.616 175.800 0.149 0.000 1.148 50 F CA -0.415 57.654 58.000 0.116 0.000 0.940 50 F CB 1.448 40.481 39.000 0.055 0.000 1.214 50 F HN 0.422 nan 8.300 nan 0.000 0.448 51 Q N 4.479 124.028 119.800 -0.419 0.000 2.365 51 Q HA 0.563 4.903 4.340 -0.000 0.000 0.269 51 Q C -1.660 174.010 176.000 -0.550 0.000 1.061 51 Q CA -0.272 55.351 55.803 -0.301 0.000 0.816 51 Q CB 2.359 31.049 28.738 -0.081 0.000 1.325 51 Q HN 0.899 nan 8.270 nan 0.000 0.446 52 T N 2.103 116.487 114.554 -0.283 0.000 2.889 52 T HA 0.438 4.788 4.350 -0.000 0.000 0.315 52 T C -0.550 174.204 174.700 0.090 0.000 1.291 52 T CA -0.466 61.570 62.100 -0.106 0.000 1.028 52 T CB 0.823 69.662 68.868 -0.048 0.000 1.235 52 T HN 0.586 nan 8.240 nan 0.000 0.491 53 N N 1.642 120.467 118.700 0.207 0.000 2.251 53 N HA 0.239 4.979 4.740 -0.000 0.000 0.217 53 N C -1.081 174.505 175.510 0.126 0.000 1.124 53 N CA 0.089 53.187 53.050 0.080 0.000 0.843 53 N CB 0.027 38.477 38.487 -0.061 0.000 1.024 53 N HN 0.421 nan 8.380 nan 0.000 0.501 54 F N 0.778 120.878 119.950 0.249 0.000 2.402 54 F HA 0.258 4.785 4.527 -0.000 0.000 0.355 54 F C 1.738 177.678 175.800 0.233 0.000 1.123 54 F CA -1.137 57.008 58.000 0.242 0.000 1.021 54 F CB 1.523 40.607 39.000 0.140 0.000 1.160 54 F HN -0.056 nan 8.300 nan 0.000 0.451 55 E N 2.819 123.064 120.200 0.076 0.000 2.086 55 E HA -0.250 4.100 4.350 -0.000 0.000 0.205 55 E C 2.239 178.832 176.600 -0.012 0.000 1.027 55 E CA 1.947 58.140 56.400 -0.344 0.000 0.830 55 E CB -0.135 29.123 29.700 -0.736 0.000 0.751 55 E HN 0.944 nan 8.360 nan 0.000 0.456 56 G N 0.233 109.078 108.800 0.075 0.000 2.442 56 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.219 56 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.219 56 G C 1.322 176.294 174.900 0.119 0.000 1.141 56 G CA 0.910 46.060 45.100 0.084 0.000 0.763 56 G HN 0.343 nan 8.290 nan 0.000 0.554 57 E N -0.188 120.143 120.200 0.218 0.000 2.152 57 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 57 E C 2.529 179.305 176.600 0.292 0.000 0.983 57 E CA 0.161 56.710 56.400 0.249 0.000 0.818 57 E CB -0.071 29.831 29.700 0.336 0.000 0.758 57 E HN 0.497 nan 8.360 nan 0.000 0.467 58 I N 0.921 121.675 120.570 0.306 0.000 2.163 58 I HA -0.303 3.866 4.170 -0.000 0.000 0.243 58 I C 2.356 178.531 176.117 0.096 0.000 1.085 58 I CA 1.192 62.638 61.300 0.244 0.000 1.347 58 I CB -0.455 37.696 38.000 0.253 0.000 1.044 58 I HN 0.125 nan 8.210 nan 0.000 0.408 59 I N 0.935 121.542 120.570 0.062 0.000 2.127 59 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 59 I C 2.188 178.296 176.117 -0.016 0.000 1.075 59 I CA 1.635 62.942 61.300 0.011 0.000 1.334 59 I CB -0.550 37.448 38.000 -0.004 0.000 1.040 59 I HN 0.198 nan 8.210 nan 0.000 0.405 60 D N 0.646 121.037 120.400 -0.015 0.000 2.123 60 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 60 D C 2.115 178.342 176.300 -0.122 0.000 0.992 60 D CA 1.242 55.207 54.000 -0.057 0.000 0.833 60 D CB -0.148 40.623 40.800 -0.048 0.000 0.954 60 D HN 0.085 nan 8.370 nan 0.000 0.455 61 K N 0.298 120.603 120.400 -0.160 0.000 2.057 61 K HA 0.021 4.340 4.320 -0.000 0.000 0.206 61 K C 2.027 178.481 176.600 -0.243 0.000 1.050 61 K CA 0.616 56.717 56.287 -0.310 0.000 0.935 61 K CB -0.251 31.957 32.500 -0.487 0.000 0.715 61 K HN 0.141 nan 8.250 nan 0.000 0.439 62 I N 0.544 121.033 120.570 -0.136 0.000 2.179 62 I HA -0.321 3.849 4.170 -0.000 0.000 0.242 62 I C 2.296 178.350 176.117 -0.104 0.000 1.088 62 I CA 1.345 62.581 61.300 -0.107 0.000 1.357 62 I CB -0.312 37.660 38.000 -0.045 0.000 1.051 62 I HN 0.298 nan 8.210 nan 0.000 0.409 63 Q N 0.472 120.220 119.800 -0.086 0.000 2.181 63 Q HA -0.253 4.087 4.340 -0.000 0.000 0.205 63 Q C 1.973 177.919 176.000 -0.091 0.000 0.980 63 Q CA 1.519 57.279 55.803 -0.072 0.000 0.862 63 Q CB -0.100 28.604 28.738 -0.057 0.000 0.905 63 Q HN 0.536 nan 8.270 nan 0.000 0.429 64 E N 0.000 120.119 120.200 -0.135 0.000 2.274 64 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 64 E C 2.105 178.605 176.600 -0.166 0.000 0.996 64 E CA 0.881 57.193 56.400 -0.147 0.000 0.840 64 E CB 0.104 29.688 29.700 -0.192 0.000 0.772 64 E HN 0.282 nan 8.360 nan 0.000 0.491 65 S N 0.268 115.833 115.700 -0.224 0.000 2.368 65 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 65 S C 2.086 176.661 174.600 -0.042 0.000 1.030 65 S CA 1.168 59.232 58.200 -0.226 0.000 0.999 65 S CB -0.541 62.529 63.200 -0.218 0.000 0.844 65 S HN 0.112 nan 8.310 nan 0.000 0.459 66 V N 1.828 121.717 119.914 -0.041 0.000 2.876 66 V HA -0.041 4.078 4.120 -0.000 0.000 0.265 66 V C 1.554 177.656 176.094 0.013 0.000 1.135 66 V CA 1.079 63.374 62.300 -0.008 0.000 1.152 66 V CB -2.073 29.739 31.823 -0.018 0.000 0.727 66 V HN 0.679 nan 8.190 nan 0.000 0.511 67 G N -1.187 107.628 108.800 0.025 0.000 2.332 67 G HA2 0.433 4.393 3.960 -0.000 0.000 0.310 67 G HA3 0.433 4.393 3.960 -0.000 0.000 0.310 67 G C 0.626 175.576 174.900 0.084 0.000 1.123 67 G CA 0.416 45.541 45.100 0.042 0.000 0.873 67 G HN 0.138 nan 8.290 nan 0.000 0.460 68 S N 2.283 118.013 115.700 0.051 0.000 1.790 68 S HA -0.375 4.095 4.470 -0.000 0.000 0.533 68 S C 2.191 176.823 174.600 0.054 0.000 0.917 68 S CA 2.691 60.913 58.200 0.037 0.000 3.349 68 S CB -0.684 62.520 63.200 0.007 0.000 2.333 68 S HN 0.989 nan 8.310 nan 0.000 0.568 69 D N 0.186 120.582 120.400 -0.007 0.000 2.453 69 D HA -0.203 4.437 4.640 -0.000 0.000 0.204 69 D C 0.169 176.308 176.300 -0.268 0.000 1.015 69 D CA 1.483 55.398 54.000 -0.141 0.000 0.950 69 D CB -0.662 40.006 40.800 -0.220 0.000 0.874 69 D HN 0.570 nan 8.370 nan 0.000 0.464 70 Y N 0.153 120.432 120.300 -0.036 0.000 2.350 70 Y HA 0.361 4.911 4.550 -0.000 0.000 0.340 70 Y C 1.160 177.046 175.900 -0.024 0.000 1.006 70 Y CA -0.598 57.480 58.100 -0.037 0.000 1.166 70 Y CB 1.324 39.758 38.460 -0.044 0.000 1.168 70 Y HN -0.188 nan 8.280 nan 0.000 0.502 71 E N 1.671 121.921 120.200 0.083 0.000 2.400 71 E HA 0.230 4.579 4.350 -0.000 0.000 0.195 71 E C 0.704 177.349 176.600 0.074 0.000 1.012 71 E CA 0.244 56.682 56.400 0.063 0.000 0.875 71 E CB 0.636 30.354 29.700 0.029 0.000 0.859 71 E HN 0.786 nan 8.360 nan 0.000 0.498 72 G N 0.092 108.949 108.800 0.095 0.000 2.677 72 G HA2 0.610 4.569 3.960 -0.000 0.000 0.291 72 G HA3 0.610 4.569 3.960 -0.000 0.000 0.291 72 G C -1.489 173.462 174.900 0.086 0.000 1.435 72 G CA -0.759 44.387 45.100 0.076 0.000 0.826 72 G HN -0.017 nan 8.290 nan 0.000 0.491 73 I N 0.644 121.249 120.570 0.058 0.000 2.498 73 I HA 0.451 4.620 4.170 -0.000 0.000 0.290 73 I C -0.687 175.463 176.117 0.055 0.000 1.032 73 I CA -0.701 60.630 61.300 0.052 0.000 1.073 73 I CB 2.284 40.298 38.000 0.024 0.000 1.251 73 I HN 0.209 nan 8.210 nan 0.000 0.426 74 I N 6.821 127.438 120.570 0.078 0.000 2.441 74 I HA 0.536 4.706 4.170 -0.000 0.000 0.295 74 I C -0.676 175.511 176.117 0.118 0.000 0.994 74 I CA -0.592 60.760 61.300 0.087 0.000 1.144 74 I CB 2.188 40.267 38.000 0.131 0.000 1.314 74 I HN 0.452 nan 8.210 nan 0.000 0.445 75 I N 6.050 126.667 120.570 0.078 0.000 2.610 75 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 75 I C -1.487 174.650 176.117 0.033 0.000 1.163 75 I CA -0.426 60.931 61.300 0.095 0.000 1.044 75 I CB 1.677 39.724 38.000 0.080 0.000 1.251 75 I HN 0.498 nan 8.210 nan 0.000 0.424 76 N N 9.045 127.803 118.700 0.098 0.000 2.816 76 N HA 0.430 5.170 4.740 -0.000 0.000 0.236 76 N C -2.222 173.341 175.510 0.089 0.000 1.076 76 N CA -2.418 50.653 53.050 0.034 0.000 0.902 76 N CB 1.204 39.779 38.487 0.147 0.000 1.149 76 N HN 0.324 nan 8.380 nan 0.000 0.506 77 P HA 0.026 nan 4.420 nan 0.000 0.231 77 P C 0.869 178.226 177.300 0.094 0.000 1.158 77 P CA 0.632 63.825 63.100 0.155 0.000 0.763 77 P CB -0.075 31.731 31.700 0.176 0.000 0.805 78 G N 0.615 109.465 108.800 0.083 0.000 2.602 78 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.306 78 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.306 78 G C 1.375 176.265 174.900 -0.015 0.000 1.301 78 G CA 0.647 45.770 45.100 0.038 0.000 0.974 78 G HN 0.351 nan 8.290 nan 0.000 0.547 79 A N -1.633 121.153 122.820 -0.056 0.000 2.054 79 A HA -0.004 4.316 4.320 -0.000 0.000 0.223 79 A C 2.210 179.892 177.584 0.164 0.000 1.169 79 A CA 2.867 54.946 52.037 0.070 0.000 0.655 79 A CB -0.506 18.472 19.000 -0.037 0.000 0.812 79 A HN 0.878 nan 8.150 nan 0.000 0.462 80 F N 0.353 120.337 119.950 0.056 0.000 2.407 80 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 80 F C 2.587 178.396 175.800 0.015 0.000 1.097 80 F CA 0.347 58.380 58.000 0.055 0.000 1.422 80 F CB -1.170 37.867 39.000 0.060 0.000 1.067 80 F HN 0.153 nan 8.300 nan 0.000 0.539 81 S N -0.471 115.269 115.700 0.068 0.000 2.393 81 S HA -0.263 4.207 4.470 -0.000 0.000 0.234 81 S C 1.794 176.289 174.600 -0.176 0.000 1.064 81 S CA 1.913 60.027 58.200 -0.143 0.000 1.088 81 S CB -0.540 62.434 63.200 -0.376 0.000 0.939 81 S HN 0.484 nan 8.310 nan 0.000 0.448 82 H N 0.006 119.168 119.070 0.155 0.000 2.535 82 H HA 0.119 4.675 4.556 -0.000 0.000 0.273 82 H C 2.164 177.565 175.328 0.121 0.000 0.983 82 H CA 1.640 57.725 56.048 0.062 0.000 1.238 82 H CB -0.218 29.602 29.762 0.097 0.000 1.412 82 H HN 0.657 nan 8.280 nan 0.000 0.562 83 T N -3.507 111.261 114.554 0.355 0.000 2.980 83 T HA 0.065 4.415 4.350 -0.000 0.000 0.252 83 T C 1.134 176.043 174.700 0.347 0.000 0.962 83 T CA -0.115 62.215 62.100 0.383 0.000 0.932 83 T CB -0.146 68.883 68.868 0.268 0.000 1.188 83 T HN 0.048 nan 8.240 nan 0.000 0.500 84 S N 1.501 117.358 115.700 0.263 0.000 3.072 84 S HA 0.349 4.819 4.470 -0.000 0.000 0.306 84 S C 1.206 175.815 174.600 0.015 0.000 1.207 84 S CA -0.611 57.633 58.200 0.074 0.000 1.008 84 S CB -1.101 62.092 63.200 -0.011 0.000 1.390 84 S HN 0.412 nan 8.310 nan 0.000 0.523 85 I N 3.872 124.356 120.570 -0.143 0.000 2.264 85 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 85 I C 2.672 178.711 176.117 -0.131 0.000 1.111 85 I CA 1.350 62.485 61.300 -0.274 0.000 1.382 85 I CB -0.514 37.275 38.000 -0.352 0.000 1.060 85 I HN 0.716 nan 8.210 nan 0.000 0.418 86 A N 1.277 124.038 122.820 -0.098 0.000 1.865 86 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 86 A C 2.295 179.852 177.584 -0.045 0.000 1.191 86 A CA 1.778 53.772 52.037 -0.072 0.000 0.623 86 A CB -0.973 17.981 19.000 -0.078 0.000 0.826 86 A HN 0.391 nan 8.150 nan 0.000 0.444 87 I N -0.307 120.243 120.570 -0.034 0.000 2.423 87 I HA -0.291 3.879 4.170 -0.000 0.000 0.254 87 I C 2.834 178.964 176.117 0.022 0.000 1.151 87 I CA 0.948 62.252 61.300 0.007 0.000 1.421 87 I CB -0.228 37.798 38.000 0.045 0.000 1.079 87 I HN 0.395 nan 8.210 nan 0.000 0.431 88 A N 0.308 123.140 122.820 0.020 0.000 1.874 88 A HA -0.187 4.133 4.320 -0.000 0.000 0.214 88 A C 1.938 179.526 177.584 0.007 0.000 1.189 88 A CA 1.626 53.683 52.037 0.034 0.000 0.615 88 A CB -0.527 18.506 19.000 0.055 0.000 0.830 88 A HN 0.269 nan 8.150 nan 0.000 0.443 89 D N 0.314 120.701 120.400 -0.021 0.000 2.172 89 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 89 D C 2.120 178.413 176.300 -0.013 0.000 0.999 89 D CA 1.608 55.594 54.000 -0.023 0.000 0.856 89 D CB -0.259 40.516 40.800 -0.040 0.000 0.934 89 D HN 0.437 nan 8.370 nan 0.000 0.453 90 A N 0.339 123.153 122.820 -0.010 0.000 1.872 90 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 90 A C 2.342 179.925 177.584 -0.002 0.000 1.187 90 A CA 0.709 52.741 52.037 -0.009 0.000 0.614 90 A CB -0.666 18.329 19.000 -0.008 0.000 0.826 90 A HN 0.205 nan 8.150 nan 0.000 0.442 91 I N -0.796 119.779 120.570 0.009 0.000 2.423 91 I HA -0.292 3.877 4.170 -0.000 0.000 0.254 91 I C 2.539 178.664 176.117 0.012 0.000 1.151 91 I CA 1.437 62.746 61.300 0.015 0.000 1.421 91 I CB -0.238 37.780 38.000 0.029 0.000 1.079 91 I HN 0.368 nan 8.210 nan 0.000 0.431 92 M N -0.134 119.472 119.600 0.010 0.000 2.492 92 M HA -0.039 4.441 4.480 -0.000 0.000 0.262 92 M C 1.522 177.825 176.300 0.006 0.000 1.090 92 M CA 1.120 56.426 55.300 0.010 0.000 1.110 92 M CB 0.189 32.794 32.600 0.009 0.000 1.407 92 M HN 0.221 nan 8.290 nan 0.000 0.470 93 L N -1.902 119.321 121.223 0.000 0.000 2.607 93 L HA 0.325 4.665 4.340 -0.000 0.000 0.228 93 L C 2.249 179.118 176.870 -0.002 0.000 1.123 93 L CA -0.234 54.605 54.840 -0.001 0.000 0.890 93 L CB -0.773 41.283 42.059 -0.006 0.000 1.103 93 L HN 0.071 nan 8.230 nan 0.000 0.468 94 A N 0.948 123.767 122.820 -0.001 0.000 2.019 94 A HA 0.065 4.385 4.320 -0.000 0.000 0.219 94 A C 1.870 179.458 177.584 0.006 0.000 1.164 94 A CA 0.891 52.926 52.037 -0.003 0.000 0.644 94 A CB -0.976 18.023 19.000 -0.002 0.000 0.805 94 A HN 0.558 nan 8.150 nan 0.000 0.449 95 G N -0.017 108.789 108.800 0.011 0.000 2.386 95 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.295 95 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.295 95 G C -0.033 174.881 174.900 0.024 0.000 0.979 95 G CA 1.161 46.272 45.100 0.017 0.000 1.193 95 G HN 1.534 nan 8.290 nan 0.000 0.508 96 K N -1.338 119.077 120.400 0.026 0.000 2.801 96 K HA 0.296 4.616 4.320 -0.000 0.000 0.287 96 K C -3.454 173.164 176.600 0.030 0.000 1.084 96 K CA -1.536 54.770 56.287 0.032 0.000 0.901 96 K CB 0.073 32.594 32.500 0.036 0.000 1.405 96 K HN -0.063 nan 8.250 nan 0.000 0.378 97 P HA 0.051 nan 4.420 nan 0.000 0.260 97 P C -0.857 176.459 177.300 0.028 0.000 1.185 97 P CA -0.295 62.822 63.100 0.028 0.000 0.763 97 P CB 0.570 32.288 31.700 0.030 0.000 0.776 98 V N 6.030 125.957 119.914 0.023 0.000 2.417 98 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 98 V C 0.313 176.415 176.094 0.014 0.000 1.024 98 V CA -0.453 61.860 62.300 0.022 0.000 0.861 98 V CB 1.543 33.380 31.823 0.022 0.000 0.985 98 V HN 0.381 nan 8.190 nan 0.000 0.436 99 I N 3.782 124.358 120.570 0.009 0.000 2.389 99 I HA 0.422 4.592 4.170 -0.000 0.000 0.288 99 I C 0.069 176.163 176.117 -0.038 0.000 0.999 99 I CA -0.447 60.845 61.300 -0.013 0.000 1.129 99 I CB 1.925 39.915 38.000 -0.016 0.000 1.288 99 I HN 0.650 nan 8.210 nan 0.000 0.444 100 E N 5.548 125.710 120.200 -0.063 0.000 2.283 100 E HA 0.460 4.810 4.350 -0.000 0.000 0.278 100 E C -1.446 174.998 176.600 -0.260 0.000 1.027 100 E CA -0.454 55.860 56.400 -0.143 0.000 0.843 100 E CB 1.495 31.127 29.700 -0.114 0.000 1.062 100 E HN 0.339 nan 8.360 nan 0.000 0.401 101 V N 5.329 125.006 119.914 -0.396 0.000 2.555 101 V HA 0.319 4.439 4.120 -0.000 0.000 0.302 101 V C -0.815 174.886 176.094 -0.655 0.000 1.038 101 V CA -0.704 61.295 62.300 -0.502 0.000 0.887 101 V CB 1.796 33.211 31.823 -0.682 0.000 0.991 101 V HN 0.723 nan 8.190 nan 0.000 0.434 102 H N 4.929 123.925 119.070 -0.123 0.000 2.589 102 H HA 0.448 5.004 4.556 -0.000 0.000 0.351 102 H C 0.517 175.823 175.328 -0.037 0.000 1.074 102 H CA -0.557 55.459 56.048 -0.054 0.000 1.203 102 H CB 2.393 32.150 29.762 -0.009 0.000 1.558 102 H HN 0.455 nan 8.280 nan 0.000 0.522 103 L N 1.212 122.516 121.223 0.135 0.000 1.976 103 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 103 L C 1.321 178.237 176.870 0.077 0.000 1.071 103 L CA 1.454 56.360 54.840 0.109 0.000 0.746 103 L CB -0.119 42.015 42.059 0.124 0.000 0.890 103 L HN 0.609 nan 8.230 nan 0.000 0.432 104 T N -2.728 111.864 114.554 0.064 0.000 2.788 104 T HA 0.059 4.409 4.350 -0.000 0.000 0.280 104 T C 0.225 174.915 174.700 -0.018 0.000 0.984 104 T CA -0.724 61.378 62.100 0.002 0.000 0.972 104 T CB 0.884 69.741 68.868 -0.018 0.000 1.039 104 T HN 0.037 nan 8.240 nan 0.000 0.530 105 N N 1.314 119.970 118.700 -0.073 0.000 2.645 105 N HA 0.102 4.842 4.740 -0.000 0.000 0.233 105 N C 1.213 176.659 175.510 -0.106 0.000 1.058 105 N CA -0.726 52.270 53.050 -0.089 0.000 0.942 105 N CB 0.114 38.528 38.487 -0.121 0.000 1.210 105 N HN 0.787 nan 8.380 nan 0.000 0.512 106 I N 0.010 120.502 120.570 -0.130 0.000 2.916 106 I HA -0.113 4.056 4.170 -0.000 0.000 0.267 106 I C 1.187 177.215 176.117 -0.148 0.000 1.263 106 I CA 0.638 61.843 61.300 -0.159 0.000 1.471 106 I CB 0.153 38.045 38.000 -0.179 0.000 1.089 106 I HN 0.246 nan 8.210 nan 0.000 0.468 107 Q N 2.104 121.837 119.800 -0.112 0.000 2.170 107 Q HA -0.034 4.306 4.340 -0.000 0.000 0.203 107 Q C 2.145 178.074 176.000 -0.119 0.000 0.976 107 Q CA 1.920 57.663 55.803 -0.101 0.000 0.858 107 Q CB -0.178 28.517 28.738 -0.072 0.000 0.907 107 Q HN 0.752 nan 8.270 nan 0.000 0.433 108 A N -0.129 122.618 122.820 -0.122 0.000 2.345 108 A HA 0.151 4.471 4.320 -0.000 0.000 0.225 108 A C 0.936 178.439 177.584 -0.135 0.000 1.243 108 A CA -0.104 51.863 52.037 -0.116 0.000 0.875 108 A CB 0.160 19.098 19.000 -0.102 0.000 0.929 108 A HN 0.104 nan 8.150 nan 0.000 0.502 109 R N -0.244 120.147 120.500 -0.180 0.000 2.893 109 R HA 0.471 4.811 4.340 -0.000 0.000 0.159 109 R C -0.659 175.469 176.300 -0.287 0.000 1.366 109 R CA -0.801 55.167 56.100 -0.219 0.000 0.929 109 R CB -0.138 30.022 30.300 -0.233 0.000 1.796 109 R HN 0.210 nan 8.270 nan 0.000 0.464 110 E N 1.302 121.234 120.200 -0.446 0.000 2.390 110 E HA -0.020 4.329 4.350 -0.000 0.000 0.261 110 E C 0.458 176.718 176.600 -0.567 0.000 1.076 110 E CA -0.090 55.977 56.400 -0.556 0.000 0.905 110 E CB 0.645 29.766 29.700 -0.964 0.000 0.984 110 E HN 0.332 nan 8.360 nan 0.000 0.427 111 E N 1.274 121.260 120.200 -0.357 0.000 2.068 111 E HA -0.272 4.078 4.350 -0.000 0.000 0.207 111 E C 1.458 177.905 176.600 -0.254 0.000 1.032 111 E CA 2.090 58.353 56.400 -0.227 0.000 0.839 111 E CB -0.366 29.284 29.700 -0.083 0.000 0.758 111 E HN 0.683 nan 8.360 nan 0.000 0.457 112 F N -0.551 119.317 119.950 -0.137 0.000 2.373 112 F HA -0.044 4.482 4.527 -0.000 0.000 0.300 112 F C 1.807 177.402 175.800 -0.342 0.000 1.080 112 F CA 1.006 58.903 58.000 -0.171 0.000 1.417 112 F CB -0.459 38.466 39.000 -0.125 0.000 1.070 112 F HN -0.109 nan 8.300 nan 0.000 0.546 113 R N 0.333 120.380 120.500 -0.754 0.000 2.300 113 R HA 0.095 4.435 4.340 -0.000 0.000 0.199 113 R C 1.833 177.875 176.300 -0.431 0.000 0.920 113 R CA 0.069 55.594 56.100 -0.959 0.000 1.046 113 R CB -0.050 29.753 30.300 -0.829 0.000 0.984 113 R HN 0.331 nan 8.270 nan 0.000 0.493 114 K N 1.359 121.602 120.400 -0.261 0.000 1.965 114 K HA -0.157 4.163 4.320 -0.000 0.000 0.218 114 K C 0.826 177.394 176.600 -0.052 0.000 1.048 114 K CA 1.408 57.612 56.287 -0.138 0.000 0.960 114 K CB -0.399 32.028 32.500 -0.122 0.000 0.732 114 K HN 0.087 nan 8.250 nan 0.000 0.444 115 N N 0.452 119.120 118.700 -0.053 0.000 2.345 115 N HA -0.099 4.641 4.740 -0.000 0.000 0.243 115 N C -1.097 174.420 175.510 0.012 0.000 1.246 115 N CA 0.230 53.245 53.050 -0.059 0.000 0.863 115 N CB 0.806 39.203 38.487 -0.150 0.000 1.096 115 N HN -0.010 nan 8.380 nan 0.000 0.446 116 S N 2.309 117.990 115.700 -0.031 0.000 2.707 116 S HA 0.299 4.769 4.470 -0.000 0.000 0.312 116 S C 0.075 174.670 174.600 -0.008 0.000 1.116 116 S CA -0.713 57.471 58.200 -0.026 0.000 1.078 116 S CB 0.046 63.273 63.200 0.044 0.000 0.997 116 S HN 0.568 nan 8.310 nan 0.000 0.477 117 Y N 3.110 123.451 120.300 0.067 0.000 2.128 117 Y HA -0.164 4.386 4.550 -0.000 0.000 0.284 117 Y C 3.051 178.979 175.900 0.046 0.000 1.154 117 Y CA 2.152 60.284 58.100 0.054 0.000 1.149 117 Y CB -1.239 37.252 38.460 0.052 0.000 0.976 117 Y HN 0.808 nan 8.280 nan 0.000 0.505 118 T N -3.164 111.524 114.554 0.223 0.000 2.833 118 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 118 T C 2.304 177.069 174.700 0.108 0.000 1.054 118 T CA 1.192 63.377 62.100 0.141 0.000 1.135 118 T CB -1.056 67.885 68.868 0.122 0.000 0.869 118 T HN 0.372 nan 8.240 nan 0.000 0.466 119 G N 1.281 110.148 108.800 0.112 0.000 2.394 119 G HA2 0.138 4.097 3.960 -0.000 0.000 0.215 119 G HA3 0.138 4.097 3.960 -0.000 0.000 0.215 119 G C 1.933 176.880 174.900 0.078 0.000 1.165 119 G CA 0.619 45.775 45.100 0.093 0.000 0.784 119 G HN 0.702 nan 8.290 nan 0.000 0.535 120 A N 1.097 123.971 122.820 0.090 0.000 1.986 120 A HA 0.185 4.505 4.320 -0.000 0.000 0.220 120 A C 2.733 180.359 177.584 0.069 0.000 1.171 120 A CA 2.348 54.434 52.037 0.081 0.000 0.640 120 A CB -0.609 18.453 19.000 0.103 0.000 0.811 120 A HN 0.717 nan 8.150 nan 0.000 0.451 121 A N -0.819 122.047 122.820 0.075 0.000 1.854 121 A HA 0.046 4.366 4.320 -0.000 0.000 0.214 121 A C 1.409 179.019 177.584 0.043 0.000 1.192 121 A CA 0.936 53.007 52.037 0.056 0.000 0.611 121 A CB -1.186 17.848 19.000 0.056 0.000 0.832 121 A HN 0.553 nan 8.150 nan 0.000 0.442 122 C N -0.072 119.253 119.300 0.042 0.000 2.665 122 C HA 0.340 4.800 4.460 -0.000 0.000 0.416 122 C C 2.289 177.295 174.990 0.026 0.000 1.305 122 C CA -0.094 58.942 59.018 0.030 0.000 1.903 122 C CB -0.191 27.562 27.740 0.023 0.000 2.704 122 C HN 0.645 nan 8.230 nan 0.000 0.629 123 G N 1.409 110.220 108.800 0.019 0.000 2.462 123 G HA2 0.360 4.320 3.960 -0.000 0.000 0.220 123 G HA3 0.360 4.320 3.960 -0.000 0.000 0.220 123 G C 0.620 175.528 174.900 0.014 0.000 1.121 123 G CA 1.029 46.138 45.100 0.015 0.000 0.758 123 G HN 1.270 nan 8.290 nan 0.000 0.559 124 G N -2.229 106.577 108.800 0.011 0.000 2.616 124 G HA2 0.479 4.438 3.960 -0.000 0.000 0.294 124 G HA3 0.479 4.438 3.960 -0.000 0.000 0.294 124 G C -2.101 172.800 174.900 0.003 0.000 1.489 124 G CA -0.394 44.712 45.100 0.010 0.000 0.836 124 G HN 0.460 nan 8.290 nan 0.000 0.527 125 V N 1.234 121.156 119.914 0.014 0.000 2.638 125 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 125 V C -0.400 175.714 176.094 0.034 0.000 1.052 125 V CA -0.605 61.706 62.300 0.019 0.000 0.885 125 V CB 1.711 33.575 31.823 0.069 0.000 0.999 125 V HN 0.686 nan 8.190 nan 0.000 0.424 126 I N 5.995 126.568 120.570 0.005 0.000 2.404 126 I HA 0.716 4.886 4.170 -0.000 0.000 0.293 126 I C -0.254 175.945 176.117 0.136 0.000 0.992 126 I CA -0.421 60.912 61.300 0.054 0.000 1.149 126 I CB 1.647 39.603 38.000 -0.074 0.000 1.315 126 I HN 0.740 nan 8.210 nan 0.000 0.446 127 M N 3.664 123.435 119.600 0.286 0.000 2.371 127 M HA 0.764 5.244 4.480 -0.000 0.000 0.287 127 M C -0.009 176.344 176.300 0.088 0.000 1.149 127 M CA -0.424 55.011 55.300 0.226 0.000 0.929 127 M CB 2.323 35.044 32.600 0.201 0.000 1.683 127 M HN 0.684 nan 8.290 nan 0.000 0.470 128 G N 1.589 110.395 108.800 0.009 0.000 2.131 128 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.201 128 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.201 128 G C -0.410 174.273 174.900 -0.361 0.000 1.000 128 G CA 0.196 45.176 45.100 -0.199 0.000 0.680 128 G HN 0.764 nan 8.290 nan 0.000 0.514 129 F N 1.362 121.305 119.950 -0.011 0.000 2.653 129 F HA 0.433 4.960 4.527 -0.000 0.000 0.304 129 F C 2.027 177.827 175.800 -0.001 0.000 1.092 129 F CA 0.824 58.816 58.000 -0.014 0.000 1.279 129 F CB 0.538 39.518 39.000 -0.032 0.000 1.044 129 F HN 0.641 nan 8.300 nan 0.000 0.564 130 G N 1.824 110.696 108.800 0.120 0.000 2.582 130 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.300 130 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.300 130 G C -1.622 173.377 174.900 0.165 0.000 1.300 130 G CA 0.099 45.269 45.100 0.116 0.000 0.959 130 G HN 0.212 nan 8.290 nan 0.000 0.548 131 P HA 0.022 nan 4.420 nan 0.000 0.217 131 P C 2.246 179.660 177.300 0.189 0.000 1.151 131 P CA 1.151 64.392 63.100 0.235 0.000 0.828 131 P CB -0.068 31.705 31.700 0.122 0.000 0.788 132 L N 0.462 121.750 121.223 0.108 0.000 2.151 132 L HA -0.214 4.126 4.340 -0.000 0.000 0.219 132 L C 2.157 178.998 176.870 -0.050 0.000 1.083 132 L CA 2.469 57.327 54.840 0.029 0.000 0.782 132 L CB -1.754 40.342 42.059 0.063 0.000 0.891 132 L HN 0.028 nan 8.230 nan 0.000 0.439 133 G N -2.425 106.372 108.800 -0.005 0.000 2.462 133 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 133 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 133 G C 1.364 176.139 174.900 -0.209 0.000 1.121 133 G CA 1.024 46.036 45.100 -0.147 0.000 0.758 133 G HN 0.533 nan 8.290 nan 0.000 0.559 134 Y N 0.840 121.100 120.300 -0.068 0.000 2.163 134 Y HA -0.084 4.466 4.550 -0.000 0.000 0.288 134 Y C 2.922 178.726 175.900 -0.161 0.000 1.136 134 Y CA 1.336 59.399 58.100 -0.061 0.000 1.147 134 Y CB -0.169 38.295 38.460 0.006 0.000 0.987 134 Y HN 0.090 nan 8.280 nan 0.000 0.509 135 N N -0.038 118.578 118.700 -0.139 0.000 2.120 135 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 135 N C 1.770 176.936 175.510 -0.573 0.000 1.024 135 N CA 1.629 54.326 53.050 -0.589 0.000 0.852 135 N CB -0.480 37.483 38.487 -0.874 0.000 1.003 135 N HN 0.355 nan 8.380 nan 0.000 0.424 136 M N 0.258 119.631 119.600 -0.378 0.000 2.108 136 M HA -0.197 4.283 4.480 -0.000 0.000 0.257 136 M C 2.137 178.321 176.300 -0.194 0.000 1.071 136 M CA 1.758 56.881 55.300 -0.295 0.000 1.093 136 M CB -0.437 31.951 32.600 -0.353 0.000 1.345 136 M HN 0.172 nan 8.290 nan 0.000 0.403 137 A N 0.745 123.471 122.820 -0.157 0.000 1.873 137 A HA -0.107 4.212 4.320 -0.000 0.000 0.215 137 A C 2.121 179.695 177.584 -0.017 0.000 1.186 137 A CA 1.345 53.335 52.037 -0.079 0.000 0.616 137 A CB -0.950 18.016 19.000 -0.057 0.000 0.823 137 A HN 0.451 nan 8.150 nan 0.000 0.442 138 L N -1.084 120.139 121.223 0.001 0.000 2.021 138 L HA -0.299 4.041 4.340 -0.000 0.000 0.215 138 L C 2.865 179.814 176.870 0.132 0.000 1.074 138 L CA 2.019 56.914 54.840 0.092 0.000 0.760 138 L CB -0.554 41.607 42.059 0.169 0.000 0.889 138 L HN 0.508 nan 8.230 nan 0.000 0.433 139 M N -0.504 119.152 119.600 0.093 0.000 2.106 139 M HA -0.258 4.222 4.480 -0.000 0.000 0.259 139 M C 2.293 178.641 176.300 0.079 0.000 1.068 139 M CA 2.317 57.711 55.300 0.158 0.000 1.100 139 M CB -0.243 32.413 32.600 0.093 0.000 1.351 139 M HN 0.367 nan 8.290 nan 0.000 0.404 140 A N -0.362 122.473 122.820 0.025 0.000 1.898 140 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 140 A C 1.968 179.569 177.584 0.028 0.000 1.183 140 A CA 1.374 53.419 52.037 0.014 0.000 0.622 140 A CB -0.578 18.413 19.000 -0.015 0.000 0.824 140 A HN 0.552 nan 8.150 nan 0.000 0.444 141 M N -0.026 119.596 119.600 0.036 0.000 2.065 141 M HA -0.119 4.361 4.480 -0.000 0.000 0.259 141 M C 1.941 178.268 176.300 0.045 0.000 1.069 141 M CA 1.801 57.125 55.300 0.040 0.000 1.110 141 M CB -0.701 31.929 32.600 0.050 0.000 1.328 141 M HN 0.123 nan 8.290 nan 0.000 0.405 142 V N 1.184 121.134 119.914 0.060 0.000 2.250 142 V HA -0.411 3.709 4.120 -0.000 0.000 0.253 142 V C 2.301 178.420 176.094 0.041 0.000 1.065 142 V CA 2.442 64.775 62.300 0.055 0.000 1.039 142 V CB -1.046 30.824 31.823 0.078 0.000 0.647 142 V HN 0.586 nan 8.190 nan 0.000 0.446 143 N N -0.415 118.309 118.700 0.040 0.000 2.120 143 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 143 N C 1.772 177.296 175.510 0.022 0.000 1.024 143 N CA 1.885 54.952 53.050 0.028 0.000 0.852 143 N CB -0.161 38.340 38.487 0.023 0.000 1.003 143 N HN 0.458 nan 8.380 nan 0.000 0.424 144 I N 1.325 121.908 120.570 0.022 0.000 2.286 144 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 144 I C 2.314 178.448 176.117 0.029 0.000 1.104 144 I CA 0.716 62.028 61.300 0.019 0.000 1.397 144 I CB -0.244 37.766 38.000 0.016 0.000 1.072 144 I HN 0.068 nan 8.210 nan 0.000 0.417 145 L N 0.642 121.885 121.223 0.032 0.000 2.046 145 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 145 L C 2.886 179.778 176.870 0.037 0.000 1.077 145 L CA 1.445 56.306 54.840 0.035 0.000 0.747 145 L CB -0.763 41.315 42.059 0.031 0.000 0.896 145 L HN 0.296 nan 8.230 nan 0.000 0.432 146 A N -0.250 122.589 122.820 0.032 0.000 1.908 146 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 146 A C 2.214 179.822 177.584 0.041 0.000 1.181 146 A CA 2.021 54.077 52.037 0.031 0.000 0.627 146 A CB -0.423 18.592 19.000 0.025 0.000 0.818 146 A HN 0.445 nan 8.150 nan 0.000 0.445 147 E N -0.958 119.266 120.200 0.039 0.000 2.051 147 E HA -0.079 4.270 4.350 -0.000 0.000 0.189 147 E C 2.120 178.772 176.600 0.087 0.000 0.979 147 E CA 0.871 57.298 56.400 0.045 0.000 0.803 147 E CB -0.181 29.527 29.700 0.013 0.000 0.761 147 E HN 0.601 nan 8.360 nan 0.000 0.451 148 M N 0.612 120.263 119.600 0.086 0.000 2.088 148 M HA -0.279 4.201 4.480 -0.000 0.000 0.256 148 M C 2.243 178.640 176.300 0.161 0.000 1.071 148 M CA 1.723 57.110 55.300 0.145 0.000 1.097 148 M CB -0.270 32.390 32.600 0.100 0.000 1.315 148 M HN -0.014 nan 8.290 nan 0.000 0.406 149 K N -0.141 120.315 120.400 0.094 0.000 2.152 149 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 149 K C 2.007 178.648 176.600 0.067 0.000 1.048 149 K CA 1.539 57.864 56.287 0.063 0.000 0.933 149 K CB -0.304 32.220 32.500 0.039 0.000 0.721 149 K HN 0.383 nan 8.250 nan 0.000 0.447 150 A N 0.819 123.695 122.820 0.093 0.000 1.898 150 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 150 A C 1.982 179.648 177.584 0.135 0.000 1.181 150 A CA 1.022 53.116 52.037 0.094 0.000 0.620 150 A CB -0.613 18.443 19.000 0.093 0.000 0.819 150 A HN 0.364 nan 8.150 nan 0.000 0.442 151 F N 0.593 120.544 119.950 0.002 0.000 2.128 151 F HA -0.181 4.346 4.527 -0.000 0.000 0.295 151 F C 2.448 178.249 175.800 0.002 0.000 1.100 151 F CA 1.830 59.832 58.000 0.002 0.000 1.260 151 F CB -0.162 38.840 39.000 0.003 0.000 1.009 151 F HN 0.258 nan 8.300 nan 0.000 0.476 152 Q N 0.153 119.853 119.800 -0.167 0.000 2.364 152 Q HA -0.182 4.158 4.340 -0.000 0.000 0.209 152 Q C 1.558 177.452 176.000 -0.176 0.000 0.977 152 Q CA 1.642 57.297 55.803 -0.247 0.000 0.885 152 Q CB -0.154 28.527 28.738 -0.095 0.000 0.941 152 Q HN 0.618 nan 8.270 nan 0.000 0.464 153 E N -0.028 120.109 120.200 -0.104 0.000 2.307 153 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 153 E C 1.893 178.453 176.600 -0.067 0.000 0.975 153 E CA 0.445 56.805 56.400 -0.067 0.000 0.878 153 E CB 0.085 29.770 29.700 -0.024 0.000 0.845 153 E HN 0.302 nan 8.360 nan 0.000 0.488 154 A N 1.570 124.352 122.820 -0.064 0.000 1.865 154 A HA -0.285 4.034 4.320 -0.000 0.000 0.217 154 A C 2.125 179.651 177.584 -0.097 0.000 1.191 154 A CA 1.725 53.740 52.037 -0.036 0.000 0.623 154 A CB -0.434 18.604 19.000 0.064 0.000 0.826 154 A HN 0.117 nan 8.150 nan 0.000 0.444 155 Q N -0.500 119.160 119.800 -0.233 0.000 1.984 155 Q HA -0.110 4.230 4.340 -0.000 0.000 0.196 155 Q C 1.890 177.797 176.000 -0.154 0.000 0.975 155 Q CA 1.633 57.299 55.803 -0.228 0.000 0.827 155 Q CB -0.150 28.350 28.738 -0.397 0.000 0.894 155 Q HN 0.750 nan 8.270 nan 0.000 0.438 156 K N -0.253 120.048 120.400 -0.165 0.000 2.589 156 K HA -0.128 4.192 4.320 -0.000 0.000 0.195 156 K C 0.748 177.305 176.600 -0.072 0.000 1.040 156 K CA 1.624 57.848 56.287 -0.105 0.000 0.950 156 K CB -0.066 32.376 32.500 -0.097 0.000 0.781 156 K HN 0.122 nan 8.250 nan 0.000 0.486 157 N N -0.384 118.274 118.700 -0.069 0.000 2.415 157 N HA 0.037 4.777 4.740 -0.000 0.000 0.174 157 N C -0.213 175.275 175.510 -0.037 0.000 1.048 157 N CA 0.035 53.058 53.050 -0.045 0.000 0.895 157 N CB 0.322 38.788 38.487 -0.035 0.000 1.036 157 N HN 0.221 nan 8.380 nan 0.000 0.449 158 N N 0.000 118.674 118.700 -0.044 0.000 1.763 158 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 158 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 158 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667