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 1yup_1_G DATA FIRST_RESID 3 DATA SEQUENCE VTQTMKDLDV QKVAGTWYSL AMAASDISLL DAQSAPLRVY VEELKPTPGG DATA SEQUENCE DLEILLQKWE NGKcAQKKII AEKTEIPAVF KIDALNENKV LVLDTDYKKY DATA SEQUENCE LLFcMENSAE PEQSLAcQCL VRTPEVDDEA MEKFDKALKA LPMHIRLSFN DATA SEQUENCE PTQLEEQcRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.079 176.094 -0.024 0.000 1.182 3 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 3 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 4 T N 0.996 115.541 114.554 -0.015 0.000 3.335 4 T HA 0.590 4.940 4.350 -0.000 0.000 0.321 4 T C -0.336 174.363 174.700 -0.002 0.000 0.960 4 T CA 0.135 62.229 62.100 -0.011 0.000 1.034 4 T CB 0.951 69.814 68.868 -0.008 0.000 1.040 4 T HN 1.096 nan 8.240 nan 0.000 0.454 5 Q N 2.488 122.289 119.800 0.001 0.000 2.432 5 Q HA 0.466 4.806 4.340 -0.000 0.000 0.264 5 Q C -0.419 175.589 176.000 0.014 0.000 1.035 5 Q CA 0.159 55.965 55.803 0.006 0.000 0.908 5 Q CB 0.342 29.085 28.738 0.008 0.000 1.280 5 Q HN 0.632 nan 8.270 nan 0.000 0.455 6 T N -0.091 114.470 114.554 0.010 0.000 2.949 6 T HA 0.507 4.857 4.350 -0.000 0.000 0.287 6 T C 0.034 174.742 174.700 0.013 0.000 1.034 6 T CA -1.058 61.050 62.100 0.013 0.000 1.018 6 T CB 0.913 69.779 68.868 -0.004 0.000 1.135 6 T HN 0.685 nan 8.240 nan 0.000 0.532 7 M N 2.588 122.196 119.600 0.013 0.000 2.251 7 M HA 0.236 4.716 4.480 -0.000 0.000 0.346 7 M C -0.126 176.183 176.300 0.015 0.000 1.499 7 M CA -0.128 55.179 55.300 0.011 0.000 1.128 7 M CB -0.161 32.436 32.600 -0.005 0.000 1.809 7 M HN 0.331 nan 8.290 nan 0.000 0.464 8 K N 4.778 125.191 120.400 0.023 0.000 2.379 8 K HA 0.026 4.346 4.320 -0.000 0.000 0.284 8 K C -0.397 176.228 176.600 0.043 0.000 1.044 8 K CA 0.334 56.636 56.287 0.025 0.000 0.974 8 K CB 0.151 32.667 32.500 0.026 0.000 0.962 8 K HN 0.814 nan 8.250 nan 0.000 0.474 9 D N 1.384 121.804 120.400 0.034 0.000 2.735 9 D HA -0.235 4.405 4.640 -0.000 0.000 0.235 9 D C 0.140 176.496 176.300 0.092 0.000 1.175 9 D CA 0.429 54.458 54.000 0.048 0.000 0.683 9 D CB -0.961 39.866 40.800 0.045 0.000 1.008 9 D HN 0.326 nan 8.370 nan 0.000 0.416 10 L N 1.043 122.324 121.223 0.097 0.000 2.490 10 L HA 0.157 4.497 4.340 -0.000 0.000 0.274 10 L C 0.235 177.213 176.870 0.181 0.000 1.201 10 L CA 0.447 55.392 54.840 0.174 0.000 0.869 10 L CB 0.794 42.934 42.059 0.134 0.000 1.123 10 L HN -0.014 nan 8.230 nan 0.000 0.484 11 D N 3.656 124.204 120.400 0.248 0.000 2.460 11 D HA 0.176 4.816 4.640 -0.000 0.000 0.232 11 D C 0.691 177.085 176.300 0.156 0.000 1.079 11 D CA -0.336 53.730 54.000 0.110 0.000 0.864 11 D CB 1.249 42.014 40.800 -0.058 0.000 1.048 11 D HN 0.402 nan 8.370 nan 0.000 0.523 12 V N 3.707 123.714 119.914 0.155 0.000 2.970 12 V HA -0.150 3.970 4.120 -0.000 0.000 0.260 12 V C 2.221 178.371 176.094 0.093 0.000 1.100 12 V CA 1.019 63.413 62.300 0.157 0.000 1.122 12 V CB -0.266 31.656 31.823 0.166 0.000 0.721 12 V HN 0.545 nan 8.190 nan 0.000 0.483 13 Q N 0.448 120.279 119.800 0.050 0.000 2.170 13 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 13 Q C 2.117 178.133 176.000 0.026 0.000 0.976 13 Q CA 1.183 56.999 55.803 0.022 0.000 0.858 13 Q CB -0.286 28.449 28.738 -0.005 0.000 0.907 13 Q HN 0.599 nan 8.270 nan 0.000 0.433 14 K N 0.635 121.039 120.400 0.006 0.000 2.432 14 K HA -0.005 4.315 4.320 -0.000 0.000 0.196 14 K C 1.865 178.610 176.600 0.242 0.000 1.038 14 K CA 0.824 57.105 56.287 -0.010 0.000 0.986 14 K CB 0.187 32.416 32.500 -0.451 0.000 0.782 14 K HN 0.175 nan 8.250 nan 0.000 0.485 15 V N -1.446 118.648 119.914 0.300 0.000 3.623 15 V HA 0.238 4.358 4.120 -0.000 0.000 0.271 15 V C 0.844 177.193 176.094 0.425 0.000 1.248 15 V CA -0.193 62.352 62.300 0.408 0.000 1.156 15 V CB -0.777 31.164 31.823 0.197 0.000 0.870 15 V HN 0.056 nan 8.190 nan 0.000 0.453 16 A N 0.652 123.611 122.820 0.231 0.000 2.565 16 A HA 0.560 4.880 4.320 -0.000 0.000 0.237 16 A C 1.073 178.747 177.584 0.151 0.000 1.053 16 A CA 1.090 53.224 52.037 0.162 0.000 0.755 16 A CB -0.886 18.157 19.000 0.072 0.000 0.980 16 A HN 2.077 nan 8.150 nan 0.000 0.506 17 G N 0.703 109.578 108.800 0.124 0.000 2.297 17 G HA2 0.212 4.172 3.960 -0.000 0.000 0.209 17 G HA3 0.212 4.172 3.960 -0.000 0.000 0.209 17 G C -0.242 174.648 174.900 -0.016 0.000 1.267 17 G CA -0.188 44.914 45.100 0.003 0.000 1.127 17 G HN 1.184 nan 8.290 nan 0.000 0.498 18 T N 0.839 115.278 114.554 -0.193 0.000 2.845 18 T HA 0.602 4.952 4.350 -0.000 0.000 0.288 18 T C -0.860 173.580 174.700 -0.432 0.000 0.980 18 T CA 0.510 62.477 62.100 -0.221 0.000 1.071 18 T CB 0.709 69.454 68.868 -0.206 0.000 0.941 18 T HN 0.482 nan 8.240 nan 0.000 0.487 19 W N 1.337 122.492 121.300 -0.242 0.000 3.032 19 W HA 0.641 5.301 4.660 -0.001 0.000 0.341 19 W C -1.411 174.857 176.519 -0.417 0.000 1.202 19 W CA -0.946 56.298 57.345 -0.168 0.000 1.132 19 W CB 1.288 30.723 29.460 -0.041 0.000 1.465 19 W HN 0.516 nan 8.180 nan 0.000 0.576 20 Y N 0.192 120.684 120.300 0.319 0.000 2.442 20 Y HA 0.441 4.991 4.550 0.001 0.000 0.344 20 Y C 0.042 176.066 175.900 0.205 0.000 0.976 20 Y CA -1.413 56.807 58.100 0.202 0.000 1.040 20 Y CB 2.045 40.583 38.460 0.130 0.000 1.228 20 Y HN 0.097 nan 8.280 nan 0.000 0.451 21 S N 3.731 119.605 115.700 0.291 0.000 2.422 21 S HA 0.174 4.644 4.470 -0.000 0.000 0.283 21 S C 0.826 175.578 174.600 0.253 0.000 1.163 21 S CA -0.534 57.785 58.200 0.199 0.000 1.054 21 S CB 0.437 63.697 63.200 0.101 0.000 0.967 21 S HN 0.748 nan 8.310 nan 0.000 0.499 22 L N 2.373 123.722 121.223 0.210 0.000 2.253 22 L HA 0.362 4.702 4.340 -0.000 0.000 0.205 22 L C 0.695 177.701 176.870 0.227 0.000 1.078 22 L CA 0.660 55.642 54.840 0.236 0.000 0.805 22 L CB -0.067 42.062 42.059 0.117 0.000 0.963 22 L HN 0.710 nan 8.230 nan 0.000 0.459 23 A N -0.215 122.612 122.820 0.012 0.000 2.556 23 A HA 0.753 5.073 4.320 -0.000 0.000 0.294 23 A C -1.012 176.553 177.584 -0.032 0.000 1.091 23 A CA -0.634 51.386 52.037 -0.029 0.000 0.704 23 A CB 1.849 20.795 19.000 -0.090 0.000 1.300 23 A HN 0.178 nan 8.150 nan 0.000 0.406 24 M N 0.062 119.736 119.600 0.124 0.000 2.575 24 M HA 0.809 5.289 4.480 -0.000 0.000 0.284 24 M C -0.522 175.890 176.300 0.187 0.000 1.253 24 M CA -0.569 54.822 55.300 0.151 0.000 0.861 24 M CB 2.531 35.174 32.600 0.071 0.000 1.733 24 M HN 1.263 nan 8.290 nan 0.000 0.462 25 A N 0.934 123.837 122.820 0.138 0.000 2.547 25 A HA 0.993 5.313 4.320 -0.000 0.000 0.297 25 A C -1.749 175.832 177.584 -0.004 0.000 1.056 25 A CA -0.466 51.590 52.037 0.032 0.000 0.688 25 A CB 1.643 20.604 19.000 -0.065 0.000 1.282 25 A HN 1.185 nan 8.150 nan 0.000 0.400 26 A N 0.210 123.024 122.820 -0.009 0.000 2.527 26 A HA 0.766 5.086 4.320 -0.000 0.000 0.293 26 A C 0.920 178.506 177.584 0.003 0.000 1.117 26 A CA 0.247 52.282 52.037 -0.004 0.000 0.723 26 A CB 0.940 19.950 19.000 0.017 0.000 1.313 26 A HN 2.046 nan 8.150 nan 0.000 0.411 27 S N -0.384 115.326 115.700 0.017 0.000 2.489 27 S HA 0.055 4.525 4.470 -0.000 0.000 0.228 27 S C 0.039 174.746 174.600 0.178 0.000 0.995 27 S CA 1.149 59.387 58.200 0.063 0.000 0.934 27 S CB -0.047 63.179 63.200 0.043 0.000 0.771 27 S HN 0.605 nan 8.310 nan 0.000 0.522 28 D N 0.035 120.493 120.400 0.097 0.000 2.502 28 D HA 0.495 5.135 4.640 -0.000 0.000 0.249 28 D C 0.805 177.139 176.300 0.056 0.000 1.092 28 D CA -0.551 53.494 54.000 0.075 0.000 0.839 28 D CB 1.613 42.440 40.800 0.044 0.000 1.264 28 D HN 0.086 nan 8.370 nan 0.000 0.511 29 I N 1.290 121.888 120.570 0.047 0.000 2.226 29 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 29 I C 2.313 178.448 176.117 0.030 0.000 1.100 29 I CA 0.885 62.208 61.300 0.038 0.000 1.374 29 I CB -0.199 37.816 38.000 0.025 0.000 1.057 29 I HN 0.390 nan 8.210 nan 0.000 0.413 30 S N 1.623 117.337 115.700 0.023 0.000 2.414 30 S HA -0.271 4.199 4.470 -0.000 0.000 0.241 30 S C 1.807 176.426 174.600 0.033 0.000 1.079 30 S CA 1.709 59.924 58.200 0.025 0.000 1.087 30 S CB -1.121 62.090 63.200 0.019 0.000 0.927 30 S HN 0.488 nan 8.310 nan 0.000 0.456 31 L N -0.915 120.329 121.223 0.035 0.000 2.509 31 L HA 0.268 4.608 4.340 -0.000 0.000 0.222 31 L C 1.456 178.350 176.870 0.040 0.000 1.123 31 L CA 0.264 55.127 54.840 0.037 0.000 0.856 31 L CB -0.074 42.005 42.059 0.034 0.000 0.985 31 L HN 0.236 nan 8.230 nan 0.000 0.456 32 L N -1.479 119.768 121.223 0.040 0.000 2.966 32 L HA 0.239 4.579 4.340 -0.000 0.000 0.262 32 L C 0.144 177.045 176.870 0.052 0.000 1.165 32 L CA 0.337 55.204 54.840 0.045 0.000 0.978 32 L CB 0.245 42.327 42.059 0.039 0.000 1.337 32 L HN -0.067 nan 8.230 nan 0.000 0.563 33 D N 2.047 122.475 120.400 0.045 0.000 2.359 33 D HA 0.520 5.160 4.640 -0.000 0.000 0.250 33 D C 0.301 176.631 176.300 0.050 0.000 1.264 33 D CA 1.047 55.071 54.000 0.041 0.000 0.911 33 D CB 0.252 41.070 40.800 0.031 0.000 1.056 33 D HN 0.326 nan 8.370 nan 0.000 0.499 34 A N 3.759 126.612 122.820 0.055 0.000 2.435 34 A HA -0.112 4.208 4.320 -0.000 0.000 0.686 34 A C 0.893 178.530 177.584 0.088 0.000 0.138 34 A CA -0.376 51.697 52.037 0.060 0.000 0.024 34 A CB -0.566 18.471 19.000 0.062 0.000 3.974 34 A HN 0.405 nan 8.150 nan 0.000 0.548 35 Q N 0.207 120.050 119.800 0.071 0.000 2.291 35 Q HA -0.106 4.233 4.340 -0.000 0.000 0.205 35 Q C 2.173 178.314 176.000 0.235 0.000 0.970 35 Q CA 1.931 57.800 55.803 0.111 0.000 0.876 35 Q CB -0.201 28.440 28.738 -0.162 0.000 0.935 35 Q HN 1.157 nan 8.270 nan 0.000 0.455 36 S N -0.065 115.758 115.700 0.204 0.000 2.527 36 S HA 0.234 4.703 4.470 -0.000 0.000 0.222 36 S C 1.021 175.701 174.600 0.134 0.000 0.985 36 S CA 0.150 58.468 58.200 0.196 0.000 0.921 36 S CB -0.032 63.267 63.200 0.164 0.000 0.772 36 S HN 0.305 nan 8.310 nan 0.000 0.529 37 A N 4.119 127.006 122.820 0.113 0.000 2.565 37 A HA 0.366 4.686 4.320 -0.000 0.000 0.237 37 A C -2.098 175.534 177.584 0.080 0.000 1.053 37 A CA -1.028 51.059 52.037 0.083 0.000 0.755 37 A CB -0.353 18.690 19.000 0.070 0.000 0.980 37 A HN 0.274 nan 8.150 nan 0.000 0.506 38 P HA 0.291 nan 4.420 nan 0.000 0.271 38 P C 0.604 177.934 177.300 0.050 0.000 1.216 38 P CA 0.161 63.296 63.100 0.057 0.000 0.771 38 P CB 0.776 32.504 31.700 0.047 0.000 0.864 39 L N -1.815 119.437 121.223 0.047 0.000 4.110 39 L HA -0.204 4.136 4.340 -0.000 0.000 0.404 39 L C 0.880 177.754 176.870 0.006 0.000 0.763 39 L CA 0.578 55.439 54.840 0.035 0.000 2.413 39 L CB -1.365 40.715 42.059 0.034 0.000 1.244 39 L HN 0.444 nan 8.230 nan 0.000 0.614 40 R N 2.441 122.950 120.500 0.015 0.000 2.612 40 R HA 0.438 4.778 4.340 -0.000 0.000 0.273 40 R C -0.417 175.823 176.300 -0.100 0.000 1.376 40 R CA 0.221 56.296 56.100 -0.042 0.000 1.171 40 R CB 0.208 30.541 30.300 0.054 0.000 1.151 40 R HN 0.204 nan 8.270 nan 0.000 0.560 41 V N 1.048 120.831 119.914 -0.219 0.000 2.789 41 V HA 0.587 4.707 4.120 -0.000 0.000 0.311 41 V C -1.250 174.654 176.094 -0.317 0.000 1.073 41 V CA -1.146 61.074 62.300 -0.134 0.000 0.921 41 V CB 1.688 33.521 31.823 0.017 0.000 1.009 41 V HN 0.426 nan 8.190 nan 0.000 0.426 42 Y N 2.485 122.804 120.300 0.032 0.000 2.345 42 Y HA 0.647 5.197 4.550 -0.000 0.000 0.331 42 Y C 0.345 176.257 175.900 0.021 0.000 0.959 42 Y CA -0.928 57.169 58.100 -0.005 0.000 1.204 42 Y CB 1.860 40.277 38.460 -0.072 0.000 1.135 42 Y HN 0.590 nan 8.280 nan 0.000 0.477 43 V N 4.039 124.040 119.914 0.143 0.000 2.843 43 V HA 0.007 4.127 4.120 -0.000 0.000 0.305 43 V C 0.627 176.751 176.094 0.051 0.000 1.065 43 V CA 0.397 62.751 62.300 0.091 0.000 1.116 43 V CB 1.272 33.150 31.823 0.092 0.000 0.968 43 V HN 0.906 nan 8.190 nan 0.000 0.487 44 E N 2.146 122.352 120.200 0.009 0.000 2.332 44 E HA 0.262 4.612 4.350 -0.000 0.000 0.202 44 E C 0.233 176.809 176.600 -0.040 0.000 0.877 44 E CA 0.120 56.485 56.400 -0.057 0.000 0.979 44 E CB 1.087 30.765 29.700 -0.037 0.000 0.969 44 E HN 0.742 nan 8.360 nan 0.000 0.495 45 E N 0.554 120.770 120.200 0.027 0.000 2.422 45 E HA 0.230 4.580 4.350 -0.000 0.000 0.289 45 E C -1.960 174.673 176.600 0.054 0.000 0.985 45 E CA -0.449 55.995 56.400 0.074 0.000 0.812 45 E CB 1.715 31.421 29.700 0.010 0.000 1.226 45 E HN -0.128 nan 8.360 nan 0.000 0.419 46 L N 3.586 124.886 121.223 0.129 0.000 2.280 46 L HA 0.419 4.759 4.340 -0.000 0.000 0.287 46 L C -0.475 176.408 176.870 0.021 0.000 1.023 46 L CA -0.317 54.525 54.840 0.002 0.000 0.819 46 L CB 1.112 43.145 42.059 -0.043 0.000 1.212 46 L HN 0.370 nan 8.230 nan 0.000 0.420 47 K N 5.465 125.841 120.400 -0.040 0.000 2.484 47 K HA 0.377 4.697 4.320 -0.000 0.000 0.226 47 K C -2.467 174.100 176.600 -0.054 0.000 1.031 47 K CA -1.596 54.673 56.287 -0.030 0.000 1.026 47 K CB 1.443 33.924 32.500 -0.031 0.000 1.412 47 K HN 0.290 nan 8.250 nan 0.000 0.492 48 P HA -0.041 nan 4.420 nan 0.000 0.269 48 P C 0.007 177.289 177.300 -0.031 0.000 1.215 48 P CA 0.047 63.117 63.100 -0.049 0.000 0.780 48 P CB 0.618 32.308 31.700 -0.017 0.000 0.898 49 T N -1.308 113.229 114.554 -0.028 0.000 2.929 49 T HA 0.412 4.762 4.350 -0.000 0.000 0.284 49 T C -1.914 172.786 174.700 0.001 0.000 1.014 49 T CA -2.143 59.948 62.100 -0.014 0.000 1.051 49 T CB 0.876 69.735 68.868 -0.015 0.000 1.028 49 T HN 0.086 nan 8.240 nan 0.000 0.485 50 P HA 0.057 nan 4.420 nan 0.000 0.217 50 P C 1.393 178.702 177.300 0.014 0.000 1.148 50 P CA 0.948 64.052 63.100 0.006 0.000 0.828 50 P CB -0.240 31.462 31.700 0.003 0.000 0.783 51 G N -1.730 107.080 108.800 0.016 0.000 3.262 51 G HA2 0.312 4.272 3.960 -0.000 0.000 0.228 51 G HA3 0.312 4.272 3.960 -0.000 0.000 0.228 51 G C 1.021 175.946 174.900 0.042 0.000 1.197 51 G CA 0.289 45.404 45.100 0.024 0.000 0.819 51 G HN 0.406 nan 8.290 nan 0.000 0.531 52 G N -0.121 108.710 108.800 0.052 0.000 2.176 52 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 52 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 52 G C 0.060 175.049 174.900 0.148 0.000 0.979 52 G CA 0.102 45.261 45.100 0.098 0.000 0.641 52 G HN 0.462 nan 8.290 nan 0.000 0.530 53 D N -0.452 119.992 120.400 0.074 0.000 2.377 53 D HA 0.574 5.214 4.640 -0.000 0.000 0.245 53 D C 0.151 176.377 176.300 -0.123 0.000 1.196 53 D CA -0.069 53.945 54.000 0.023 0.000 0.962 53 D CB 1.652 42.454 40.800 0.003 0.000 1.127 53 D HN 0.256 nan 8.370 nan 0.000 0.471 54 L N 0.890 121.933 121.223 -0.301 0.000 2.471 54 L HA 0.200 4.540 4.340 -0.000 0.000 0.263 54 L C -0.457 176.230 176.870 -0.305 0.000 0.985 54 L CA -0.538 54.066 54.840 -0.393 0.000 0.868 54 L CB 1.248 42.837 42.059 -0.784 0.000 1.203 54 L HN 0.323 nan 8.230 nan 0.000 0.429 55 E N 4.010 124.096 120.200 -0.189 0.000 2.344 55 E HA 0.367 4.717 4.350 -0.000 0.000 0.270 55 E C -0.839 175.663 176.600 -0.165 0.000 1.021 55 E CA -0.380 55.931 56.400 -0.148 0.000 0.887 55 E CB 0.996 30.640 29.700 -0.092 0.000 0.997 55 E HN 0.607 nan 8.360 nan 0.000 0.429 56 I N 4.651 125.123 120.570 -0.163 0.000 2.436 56 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 56 I C -1.680 174.379 176.117 -0.098 0.000 1.010 56 I CA -0.601 60.600 61.300 -0.165 0.000 1.098 56 I CB 1.061 38.902 38.000 -0.265 0.000 1.266 56 I HN 0.489 nan 8.210 nan 0.000 0.434 57 L N 7.674 128.857 121.223 -0.067 0.000 2.322 57 L HA 0.748 5.088 4.340 -0.000 0.000 0.279 57 L C -0.697 176.162 176.870 -0.019 0.000 1.036 57 L CA -0.905 53.914 54.840 -0.036 0.000 0.807 57 L CB 1.434 43.478 42.059 -0.026 0.000 1.226 57 L HN 0.741 nan 8.230 nan 0.000 0.433 58 L N 1.097 122.323 121.223 0.003 0.000 2.765 58 L HA 0.636 4.976 4.340 -0.000 0.000 0.263 58 L C -1.250 175.658 176.870 0.063 0.000 1.068 58 L CA -0.686 54.178 54.840 0.040 0.000 0.903 58 L CB 1.911 43.995 42.059 0.042 0.000 1.512 58 L HN 0.519 nan 8.230 nan 0.000 0.404 59 Q N 0.068 119.941 119.800 0.120 0.000 2.397 59 Q HA 0.658 4.998 4.340 -0.000 0.000 0.275 59 Q C -1.548 174.592 176.000 0.233 0.000 1.090 59 Q CA -0.928 54.959 55.803 0.139 0.000 0.809 59 Q CB 3.002 31.806 28.738 0.111 0.000 1.362 59 Q HN 0.597 nan 8.270 nan 0.000 0.431 60 K N 1.573 122.086 120.400 0.189 0.000 2.443 60 K HA 0.225 4.545 4.320 -0.000 0.000 0.252 60 K C -1.502 175.235 176.600 0.229 0.000 0.933 60 K CA -0.598 55.824 56.287 0.226 0.000 0.792 60 K CB 1.432 34.014 32.500 0.136 0.000 1.185 60 K HN 0.648 nan 8.250 nan 0.000 0.425 61 W N 5.737 127.105 121.300 0.113 0.000 2.368 61 W HA 0.052 4.712 4.660 -0.000 0.000 0.316 61 W C -0.105 176.447 176.519 0.055 0.000 1.375 61 W CA 0.555 57.937 57.345 0.063 0.000 1.261 61 W CB 0.838 30.340 29.460 0.070 0.000 1.298 61 W HN 0.839 nan 8.180 nan 0.000 0.539 62 E N 2.907 122.888 120.200 -0.364 0.000 2.629 62 E HA -0.049 4.301 4.350 -0.000 0.000 0.197 62 E C 0.953 177.372 176.600 -0.301 0.000 0.955 62 E CA -0.101 56.170 56.400 -0.214 0.000 1.191 62 E CB 0.426 30.040 29.700 -0.142 0.000 1.175 62 E HN 0.477 nan 8.360 nan 0.000 0.501 63 N N 0.032 118.456 118.700 -0.460 0.000 2.514 63 N HA 0.063 4.803 4.740 -0.000 0.000 0.232 63 N C 1.273 176.485 175.510 -0.496 0.000 1.107 63 N CA 0.898 53.744 53.050 -0.340 0.000 1.174 63 N CB -0.005 38.342 38.487 -0.235 0.000 1.545 63 N HN 0.107 nan 8.380 nan 0.000 0.591 64 G N 0.300 108.758 108.800 -0.570 0.000 3.651 64 G HA2 0.136 4.096 3.960 -0.000 0.000 0.279 64 G HA3 0.136 4.096 3.960 -0.000 0.000 0.279 64 G C 0.024 174.136 174.900 -1.312 0.000 1.024 64 G CA -0.081 44.574 45.100 -0.742 0.000 0.813 64 G HN 0.149 nan 8.290 nan 0.000 0.518 65 K N 0.093 119.780 120.400 -1.189 0.000 2.371 65 K HA 0.456 4.776 4.320 -0.000 0.000 0.251 65 K C -0.898 175.418 176.600 -0.474 0.000 0.934 65 K CA -0.660 55.256 56.287 -0.618 0.000 0.798 65 K CB 1.777 34.081 32.500 -0.327 0.000 1.204 65 K HN -0.078 nan 8.250 nan 0.000 0.427 66 c N 2.870 121.378 118.600 -0.153 0.000 2.648 66 c HA 0.412 4.982 4.570 -0.000 0.000 0.415 66 c C 0.395 174.458 174.090 -0.045 0.000 1.366 66 c CA -0.315 56.008 56.329 -0.009 0.000 1.756 66 c CB -0.864 41.679 42.510 0.054 0.000 2.549 66 c HN 0.674 nan 8.230 nan 0.000 0.597 67 A N 3.305 126.112 122.820 -0.022 0.000 2.303 67 A HA 0.694 5.014 4.320 -0.000 0.000 0.320 67 A C -0.016 177.573 177.584 0.009 0.000 1.192 67 A CA -0.241 51.781 52.037 -0.024 0.000 0.821 67 A CB 0.501 19.477 19.000 -0.040 0.000 1.188 67 A HN 1.063 nan 8.150 nan 0.000 0.492 68 Q N 2.075 121.875 119.800 0.001 0.000 2.352 68 Q HA 0.545 4.885 4.340 -0.000 0.000 0.260 68 Q C -0.333 175.670 176.000 0.005 0.000 0.976 68 Q CA -0.030 55.777 55.803 0.007 0.000 0.881 68 Q CB 0.227 28.964 28.738 -0.002 0.000 1.235 68 Q HN 0.715 nan 8.270 nan 0.000 0.419 69 K N 1.346 121.751 120.400 0.009 0.000 2.426 69 K HA 0.570 4.889 4.320 -0.000 0.000 0.251 69 K C -1.145 175.450 176.600 -0.008 0.000 0.941 69 K CA -0.879 55.410 56.287 0.003 0.000 0.808 69 K CB 2.697 35.205 32.500 0.012 0.000 1.265 69 K HN 0.658 nan 8.250 nan 0.000 0.432 70 K N 2.351 122.742 120.400 -0.015 0.000 2.221 70 K HA 0.547 4.867 4.320 -0.000 0.000 0.258 70 K C -0.967 175.614 176.600 -0.032 0.000 0.944 70 K CA -0.545 55.726 56.287 -0.026 0.000 0.823 70 K CB 0.981 33.466 32.500 -0.024 0.000 1.113 70 K HN 0.526 nan 8.250 nan 0.000 0.431 71 I N 5.784 126.324 120.570 -0.051 0.000 2.531 71 I HA 0.228 4.398 4.170 -0.000 0.000 0.283 71 I C -0.922 175.145 176.117 -0.083 0.000 1.083 71 I CA -0.818 60.446 61.300 -0.059 0.000 1.071 71 I CB 1.591 39.552 38.000 -0.067 0.000 1.210 71 I HN 0.494 nan 8.210 nan 0.000 0.450 72 I N 5.603 126.134 120.570 -0.064 0.000 2.371 72 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 72 I C 0.656 176.729 176.117 -0.074 0.000 1.028 72 I CA 0.262 61.518 61.300 -0.072 0.000 1.345 72 I CB 1.290 39.264 38.000 -0.043 0.000 1.407 72 I HN 0.586 nan 8.210 nan 0.000 0.501 73 A N 6.420 129.164 122.820 -0.125 0.000 2.277 73 A HA 0.548 4.868 4.320 -0.000 0.000 0.318 73 A C -0.231 177.350 177.584 -0.005 0.000 1.339 73 A CA -0.633 51.344 52.037 -0.100 0.000 0.875 73 A CB 0.097 18.924 19.000 -0.288 0.000 1.158 73 A HN 0.720 nan 8.150 nan 0.000 0.514 74 E N 2.038 122.299 120.200 0.102 0.000 2.301 74 E HA 0.280 4.630 4.350 -0.000 0.000 0.275 74 E C -0.117 176.648 176.600 0.275 0.000 1.030 74 E CA -0.671 55.812 56.400 0.138 0.000 0.852 74 E CB 1.198 30.943 29.700 0.075 0.000 1.060 74 E HN 0.733 nan 8.360 nan 0.000 0.401 75 K N 0.702 121.264 120.400 0.270 0.000 2.336 75 K HA 0.175 4.495 4.320 -0.000 0.000 0.262 75 K C 0.035 176.656 176.600 0.034 0.000 0.992 75 K CA -0.292 56.107 56.287 0.186 0.000 0.927 75 K CB 0.529 33.114 32.500 0.141 0.000 0.956 75 K HN 0.537 nan 8.250 nan 0.000 0.495 76 T N -2.991 111.516 114.554 -0.078 0.000 2.724 76 T HA 0.380 4.730 4.350 -0.000 0.000 0.274 76 T C 1.270 175.922 174.700 -0.079 0.000 0.984 76 T CA -0.241 61.818 62.100 -0.069 0.000 1.024 76 T CB 0.983 69.796 68.868 -0.092 0.000 1.320 76 T HN 0.630 nan 8.240 nan 0.000 0.555 77 E N -0.312 119.851 120.200 -0.060 0.000 2.401 77 E HA 0.177 4.527 4.350 -0.000 0.000 0.199 77 E C 0.873 177.429 176.600 -0.074 0.000 1.023 77 E CA 0.700 57.069 56.400 -0.053 0.000 0.859 77 E CB -0.656 29.022 29.700 -0.036 0.000 0.780 77 E HN 0.632 nan 8.360 nan 0.000 0.523 78 I N -0.072 120.429 120.570 -0.114 0.000 2.377 78 I HA 0.231 4.401 4.170 -0.000 0.000 0.293 78 I C -1.951 174.024 176.117 -0.237 0.000 0.987 78 I CA -2.304 58.910 61.300 -0.142 0.000 1.185 78 I CB 1.852 39.772 38.000 -0.133 0.000 1.341 78 I HN -0.125 nan 8.210 nan 0.000 0.455 79 P HA -0.106 nan 4.420 nan 0.000 0.216 79 P C 1.085 178.161 177.300 -0.373 0.000 1.153 79 P CA 1.158 64.141 63.100 -0.195 0.000 0.848 79 P CB 0.429 32.092 31.700 -0.061 0.000 0.787 80 A N -1.453 121.196 122.820 -0.285 0.000 2.308 80 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 80 A C 0.655 178.036 177.584 -0.337 0.000 1.216 80 A CA 0.208 52.106 52.037 -0.232 0.000 0.864 80 A CB -0.251 18.714 19.000 -0.058 0.000 0.902 80 A HN 0.019 nan 8.150 nan 0.000 0.499 81 V N 0.612 120.243 119.914 -0.471 0.000 2.427 81 V HA 0.548 4.668 4.120 -0.000 0.000 0.286 81 V C -0.762 174.959 176.094 -0.622 0.000 1.034 81 V CA -0.330 61.758 62.300 -0.353 0.000 0.893 81 V CB 0.750 32.468 31.823 -0.174 0.000 0.982 81 V HN 0.340 nan 8.190 nan 0.000 0.452 82 F N 2.545 122.488 119.950 -0.011 0.000 2.593 82 F HA 0.607 5.132 4.527 -0.002 0.000 0.320 82 F C 0.319 176.111 175.800 -0.014 0.000 1.060 82 F CA -1.025 56.962 58.000 -0.020 0.000 0.940 82 F CB 1.878 40.852 39.000 -0.043 0.000 1.268 82 F HN 0.182 nan 8.300 nan 0.000 0.475 83 K N 3.084 123.588 120.400 0.173 0.000 2.206 83 K HA 0.671 4.991 4.320 -0.000 0.000 0.264 83 K C -0.848 175.800 176.600 0.081 0.000 0.967 83 K CA -0.488 55.856 56.287 0.094 0.000 0.844 83 K CB 2.186 34.720 32.500 0.057 0.000 1.099 83 K HN 0.669 nan 8.250 nan 0.000 0.441 84 I N -1.744 118.860 120.570 0.056 0.000 3.108 84 I HA 0.497 4.667 4.170 -0.000 0.000 0.312 84 I C -0.769 175.363 176.117 0.026 0.000 1.095 84 I CA -0.827 60.491 61.300 0.030 0.000 1.000 84 I CB 2.260 40.270 38.000 0.017 0.000 1.229 84 I HN 0.284 nan 8.210 nan 0.000 0.454 85 D N 2.810 123.220 120.400 0.016 0.000 2.468 85 D HA 0.740 5.379 4.640 -0.000 0.000 0.272 85 D C -1.155 175.152 176.300 0.012 0.000 1.221 85 D CA -0.011 53.998 54.000 0.015 0.000 0.860 85 D CB 1.135 41.942 40.800 0.013 0.000 1.190 85 D HN 1.036 nan 8.370 nan 0.000 0.509 86 A N 1.891 124.721 122.820 0.016 0.000 2.594 86 A HA 0.503 4.823 4.320 -0.000 0.000 0.296 86 A C 0.135 177.734 177.584 0.025 0.000 1.056 86 A CA -0.645 51.402 52.037 0.016 0.000 0.693 86 A CB 0.482 19.486 19.000 0.007 0.000 1.278 86 A HN 0.460 nan 8.150 nan 0.000 0.408 87 L N 0.621 121.860 121.223 0.027 0.000 3.858 87 L HA -0.352 3.988 4.340 -0.000 0.000 0.425 87 L C 0.586 177.477 176.870 0.034 0.000 1.177 87 L CA 1.018 55.878 54.840 0.035 0.000 0.943 87 L CB -2.043 40.042 42.059 0.044 0.000 1.861 87 L HN 1.037 nan 8.230 nan 0.000 0.985 88 N N -1.942 116.776 118.700 0.029 0.000 2.708 88 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 88 N C 0.116 175.644 175.510 0.031 0.000 1.123 88 N CA 1.212 54.278 53.050 0.027 0.000 0.739 88 N CB -0.366 38.137 38.487 0.026 0.000 1.113 88 N HN 0.595 nan 8.380 nan 0.000 0.561 89 E N 0.157 120.379 120.200 0.036 0.000 2.222 89 E HA 0.337 4.687 4.350 -0.000 0.000 0.267 89 E C 0.820 177.443 176.600 0.039 0.000 0.963 89 E CA -0.459 55.966 56.400 0.042 0.000 0.837 89 E CB 1.029 30.764 29.700 0.057 0.000 1.183 89 E HN 0.424 nan 8.360 nan 0.000 0.403 90 N N -0.519 118.206 118.700 0.042 0.000 2.067 90 N HA 0.031 4.771 4.740 -0.000 0.000 0.227 90 N C -0.499 175.041 175.510 0.050 0.000 1.348 90 N CA -0.001 53.073 53.050 0.040 0.000 0.879 90 N CB 0.882 39.387 38.487 0.030 0.000 1.109 90 N HN 0.098 nan 8.380 nan 0.000 0.501 91 K N 0.844 121.280 120.400 0.061 0.000 2.471 91 K HA 0.444 4.764 4.320 -0.000 0.000 0.252 91 K C -1.301 175.364 176.600 0.109 0.000 0.938 91 K CA -0.700 55.632 56.287 0.076 0.000 0.796 91 K CB 3.358 35.891 32.500 0.055 0.000 1.161 91 K HN -0.170 nan 8.250 nan 0.000 0.425 92 V N 4.212 124.213 119.914 0.146 0.000 2.427 92 V HA 0.352 4.472 4.120 -0.000 0.000 0.286 92 V C -0.491 175.734 176.094 0.218 0.000 1.034 92 V CA -0.840 61.574 62.300 0.191 0.000 0.893 92 V CB 1.279 33.181 31.823 0.131 0.000 0.982 92 V HN 0.471 nan 8.190 nan 0.000 0.452 93 L N 5.831 127.184 121.223 0.216 0.000 2.342 93 L HA 0.473 4.813 4.340 -0.000 0.000 0.276 93 L C -0.164 176.828 176.870 0.203 0.000 0.997 93 L CA -0.577 54.356 54.840 0.156 0.000 0.838 93 L CB 1.295 43.413 42.059 0.098 0.000 1.224 93 L HN 0.317 nan 8.230 nan 0.000 0.416 94 V N 5.035 125.058 119.914 0.181 0.000 2.415 94 V HA 0.036 4.156 4.120 -0.000 0.000 0.267 94 V C 1.399 177.548 176.094 0.091 0.000 1.042 94 V CA -0.126 62.265 62.300 0.153 0.000 1.000 94 V CB 1.370 33.282 31.823 0.148 0.000 1.015 94 V HN 0.562 nan 8.190 nan 0.000 0.478 95 L N 3.237 124.520 121.223 0.100 0.000 2.270 95 L HA 0.300 4.640 4.340 -0.000 0.000 0.210 95 L C 0.625 177.531 176.870 0.060 0.000 1.104 95 L CA 1.184 56.069 54.840 0.075 0.000 0.804 95 L CB -0.365 41.749 42.059 0.091 0.000 0.937 95 L HN 0.848 nan 8.230 nan 0.000 0.450 96 D N -2.795 117.633 120.400 0.047 0.000 2.785 96 D HA 0.356 4.996 4.640 -0.000 0.000 0.239 96 D C -1.049 175.186 176.300 -0.108 0.000 1.142 96 D CA -0.152 53.866 54.000 0.031 0.000 0.734 96 D CB 1.134 42.039 40.800 0.175 0.000 1.820 96 D HN -0.176 nan 8.370 nan 0.000 0.461 97 T N 0.771 115.120 114.554 -0.341 0.000 2.886 97 T HA 0.416 4.766 4.350 -0.000 0.000 0.330 97 T C -1.213 172.984 174.700 -0.839 0.000 1.488 97 T CA -0.351 61.300 62.100 -0.749 0.000 1.054 97 T CB 1.131 69.626 68.868 -0.623 0.000 1.348 97 T HN 0.386 nan 8.240 nan 0.000 0.489 98 D N 1.447 121.291 120.400 -0.926 0.000 2.395 98 D HA 0.133 4.773 4.640 -0.000 0.000 0.213 98 D C 0.788 177.028 176.300 -0.100 0.000 1.110 98 D CA -0.071 53.707 54.000 -0.369 0.000 0.835 98 D CB -0.343 40.406 40.800 -0.086 0.000 0.965 98 D HN 0.678 nan 8.370 nan 0.000 0.505 99 Y N 0.205 120.488 120.300 -0.029 0.000 2.902 99 Y HA -0.362 4.188 4.550 0.000 0.000 0.486 99 Y C 1.688 177.655 175.900 0.111 0.000 1.163 99 Y CA 1.796 59.960 58.100 0.107 0.000 2.765 99 Y CB -1.344 37.155 38.460 0.064 0.000 0.870 99 Y HN 0.122 nan 8.280 nan 0.000 0.536 100 K N 0.374 120.882 120.400 0.179 0.000 2.356 100 K HA 0.186 4.505 4.320 -0.000 0.000 0.195 100 K C 1.351 177.965 176.600 0.024 0.000 1.037 100 K CA 0.843 57.173 56.287 0.072 0.000 1.014 100 K CB 0.376 32.920 32.500 0.074 0.000 0.815 100 K HN 0.513 nan 8.250 nan 0.000 0.507 101 K N -0.635 119.827 120.400 0.105 0.000 2.509 101 K HA 0.095 4.415 4.320 -0.000 0.000 0.205 101 K C 0.035 176.848 176.600 0.354 0.000 1.336 101 K CA 0.083 56.471 56.287 0.169 0.000 0.912 101 K CB 0.671 33.324 32.500 0.253 0.000 1.568 101 K HN 0.010 nan 8.250 nan 0.000 0.475 102 Y N -0.026 120.461 120.300 0.312 0.000 2.536 102 Y HA 0.749 5.300 4.550 0.001 0.000 0.347 102 Y C -1.228 174.822 175.900 0.251 0.000 1.000 102 Y CA -1.406 56.897 58.100 0.338 0.000 1.051 102 Y CB 1.417 39.971 38.460 0.156 0.000 1.259 102 Y HN -0.078 nan 8.280 nan 0.000 0.468 103 L N 4.762 126.038 121.223 0.088 0.000 2.516 103 L HA 0.534 4.874 4.340 -0.000 0.000 0.267 103 L C -2.001 174.871 176.870 0.004 0.000 0.957 103 L CA -0.676 54.050 54.840 -0.190 0.000 0.860 103 L CB 1.586 43.258 42.059 -0.645 0.000 1.265 103 L HN 0.817 nan 8.230 nan 0.000 0.403 104 L N 5.504 126.788 121.223 0.103 0.000 2.295 104 L HA 0.599 4.939 4.340 -0.000 0.000 0.285 104 L C -0.551 176.427 176.870 0.180 0.000 1.035 104 L CA -0.555 54.372 54.840 0.145 0.000 0.806 104 L CB 1.222 43.427 42.059 0.244 0.000 1.214 104 L HN 0.569 nan 8.230 nan 0.000 0.426 105 F N 1.271 121.242 119.950 0.036 0.000 2.650 105 F HA 0.854 5.382 4.527 0.001 0.000 0.320 105 F C -0.969 174.874 175.800 0.072 0.000 1.091 105 F CA -0.995 57.022 58.000 0.028 0.000 0.962 105 F CB 1.501 40.480 39.000 -0.035 0.000 1.363 105 F HN 0.353 nan 8.300 nan 0.000 0.482 106 c N 2.109 120.863 118.600 0.256 0.000 2.994 106 c HA 0.832 5.402 4.570 -0.000 0.000 0.305 106 c C -0.517 173.750 174.090 0.295 0.000 1.251 106 c CA -0.855 55.540 56.329 0.109 0.000 1.478 106 c CB 1.799 44.348 42.510 0.065 0.000 1.922 106 c HN 0.976 nan 8.230 nan 0.000 0.472 107 M N 1.693 121.409 119.600 0.194 0.000 2.644 107 M HA 0.934 5.414 4.480 -0.000 0.000 0.304 107 M C -1.135 175.226 176.300 0.101 0.000 1.215 107 M CA -0.277 55.136 55.300 0.187 0.000 0.871 107 M CB 2.289 35.025 32.600 0.227 0.000 1.740 107 M HN 0.851 nan 8.290 nan 0.000 0.464 108 E N 0.307 120.557 120.200 0.083 0.000 2.409 108 E HA 0.357 4.706 4.350 -0.000 0.000 0.280 108 E C -1.911 174.718 176.600 0.048 0.000 1.079 108 E CA -1.063 55.370 56.400 0.055 0.000 0.840 108 E CB 1.226 30.953 29.700 0.044 0.000 1.309 108 E HN 0.688 nan 8.360 nan 0.000 0.447 109 N N 1.103 119.825 118.700 0.037 0.000 2.457 109 N HA 0.066 4.806 4.740 -0.000 0.000 0.250 109 N C 0.612 176.137 175.510 0.025 0.000 0.982 109 N CA 0.334 53.402 53.050 0.031 0.000 0.941 109 N CB 1.592 40.096 38.487 0.027 0.000 1.120 109 N HN 0.655 nan 8.380 nan 0.000 0.505 110 S N 2.842 118.556 115.700 0.023 0.000 2.423 110 S HA -0.236 4.234 4.470 -0.000 0.000 0.238 110 S C 1.695 176.304 174.600 0.014 0.000 1.028 110 S CA 1.283 59.493 58.200 0.017 0.000 1.000 110 S CB -0.179 63.031 63.200 0.015 0.000 0.797 110 S HN 0.574 nan 8.310 nan 0.000 0.487 111 A N 0.893 123.722 122.820 0.015 0.000 2.067 111 A HA 0.452 4.772 4.320 -0.000 0.000 0.217 111 A C 1.483 179.075 177.584 0.013 0.000 1.156 111 A CA 1.172 53.216 52.037 0.013 0.000 0.683 111 A CB -0.472 18.535 19.000 0.013 0.000 0.808 111 A HN 0.977 nan 8.150 nan 0.000 0.455 112 E N -0.052 120.157 120.200 0.015 0.000 3.428 112 E HA 0.395 4.745 4.350 -0.000 0.000 0.286 112 E C -2.287 174.323 176.600 0.017 0.000 1.204 112 E CA -0.541 55.868 56.400 0.015 0.000 1.015 112 E CB 0.093 29.802 29.700 0.016 0.000 1.370 112 E HN 0.339 nan 8.360 nan 0.000 0.391 113 P HA -0.116 nan 4.420 nan 0.000 0.222 113 P C 0.990 178.299 177.300 0.014 0.000 1.153 113 P CA 0.934 64.043 63.100 0.016 0.000 0.798 113 P CB 0.607 32.314 31.700 0.012 0.000 0.796 114 E N 0.316 120.525 120.200 0.014 0.000 2.015 114 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 114 E C 2.468 179.083 176.600 0.025 0.000 0.991 114 E CA 1.649 58.059 56.400 0.017 0.000 0.802 114 E CB -0.729 28.984 29.700 0.021 0.000 0.759 114 E HN 0.236 nan 8.360 nan 0.000 0.447 115 Q N 0.336 120.152 119.800 0.026 0.000 2.373 115 Q HA 0.144 4.484 4.340 -0.000 0.000 0.206 115 Q C 1.446 177.463 176.000 0.029 0.000 0.942 115 Q CA 0.697 56.518 55.803 0.030 0.000 0.953 115 Q CB 0.157 28.909 28.738 0.024 0.000 1.022 115 Q HN 0.049 nan 8.270 nan 0.000 0.502 116 S N -0.969 114.747 115.700 0.027 0.000 2.733 116 S HA 0.272 4.742 4.470 -0.000 0.000 0.247 116 S C -0.065 174.553 174.600 0.029 0.000 1.043 116 S CA -0.358 57.859 58.200 0.028 0.000 1.066 116 S CB 0.308 63.525 63.200 0.029 0.000 1.045 116 S HN 0.570 nan 8.310 nan 0.000 0.586 117 L N 3.166 124.402 121.223 0.022 0.000 2.278 117 L HA 0.690 5.029 4.340 -0.000 0.000 0.287 117 L C -0.234 176.639 176.870 0.004 0.000 1.072 117 L CA -0.009 54.839 54.840 0.014 0.000 0.819 117 L CB 0.338 42.397 42.059 -0.000 0.000 1.176 117 L HN 0.122 nan 8.230 nan 0.000 0.435 118 A N 4.740 127.563 122.820 0.006 0.000 2.365 118 A HA 0.795 5.115 4.320 -0.000 0.000 0.318 118 A C -0.892 176.652 177.584 -0.066 0.000 1.091 118 A CA -0.542 51.484 52.037 -0.017 0.000 0.763 118 A CB 1.120 20.118 19.000 -0.003 0.000 1.248 118 A HN 0.768 nan 8.150 nan 0.000 0.442 119 c N 0.333 118.886 118.600 -0.079 0.000 2.848 119 c HA 0.851 5.421 4.570 -0.000 0.000 0.317 119 c C -0.419 173.601 174.090 -0.118 0.000 1.260 119 c CA -0.538 55.711 56.329 -0.133 0.000 1.656 119 c CB 1.749 44.257 42.510 -0.002 0.000 2.174 119 c HN 0.909 nan 8.230 nan 0.000 0.479 120 Q N -0.006 119.553 119.800 -0.401 0.000 2.340 120 Q HA 0.377 4.717 4.340 -0.000 0.000 0.276 120 Q C -1.429 174.191 176.000 -0.634 0.000 1.048 120 Q CA -0.333 55.171 55.803 -0.499 0.000 0.832 120 Q CB 2.339 30.701 28.738 -0.626 0.000 1.373 120 Q HN 0.848 nan 8.270 nan 0.000 0.409 121 C N 4.292 122.931 119.300 -1.101 0.000 2.325 121 C HA 0.605 5.065 4.460 -0.000 0.000 0.347 121 C C -0.396 174.464 174.990 -0.217 0.000 1.263 121 C CA -0.270 58.316 59.018 -0.719 0.000 1.806 121 C CB -1.097 26.023 27.740 -1.034 0.000 2.405 121 C HN 0.655 nan 8.230 nan 0.000 0.537 122 L N 6.944 128.173 121.223 0.009 0.000 2.334 122 L HA 0.853 5.193 4.340 -0.000 0.000 0.272 122 L C -0.003 177.146 176.870 0.465 0.000 1.020 122 L CA -0.548 54.427 54.840 0.224 0.000 0.812 122 L CB 1.640 43.772 42.059 0.122 0.000 1.264 122 L HN 0.607 nan 8.230 nan 0.000 0.439 123 V N -1.069 119.194 119.914 0.581 0.000 3.078 123 V HA 0.556 4.676 4.120 -0.000 0.000 0.311 123 V C 0.382 176.689 176.094 0.355 0.000 1.138 123 V CA -0.922 61.665 62.300 0.478 0.000 1.007 123 V CB 2.273 34.253 31.823 0.262 0.000 1.045 123 V HN 0.659 nan 8.190 nan 0.000 0.432 124 R N 0.970 121.471 120.500 0.001 0.000 2.119 124 R HA 0.139 4.479 4.340 -0.000 0.000 0.222 124 R C 1.001 177.341 176.300 0.066 0.000 1.088 124 R CA 1.431 57.364 56.100 -0.278 0.000 0.984 124 R CB -0.320 29.741 30.300 -0.399 0.000 0.884 124 R HN 1.007 nan 8.270 nan 0.000 0.447 125 T N -0.760 113.840 114.554 0.076 0.000 2.912 125 T HA 0.407 4.757 4.350 -0.000 0.000 0.288 125 T C -2.635 171.920 174.700 -0.242 0.000 1.030 125 T CA -2.200 59.897 62.100 -0.005 0.000 1.020 125 T CB 2.920 71.765 68.868 -0.038 0.000 1.056 125 T HN -0.109 nan 8.240 nan 0.000 0.480 126 P HA 0.273 nan 4.420 nan 0.000 0.226 126 P C -0.806 176.323 177.300 -0.285 0.000 1.783 126 P CA -0.108 62.557 63.100 -0.725 0.000 0.980 126 P CB -0.651 30.528 31.700 -0.868 0.000 1.967 127 E N -0.890 119.216 120.200 -0.156 0.000 2.429 127 E HA 0.368 4.718 4.350 -0.000 0.000 0.276 127 E C -1.123 175.466 176.600 -0.018 0.000 0.953 127 E CA -1.453 54.906 56.400 -0.069 0.000 0.787 127 E CB 1.726 31.395 29.700 -0.052 0.000 1.307 127 E HN -0.170 nan 8.360 nan 0.000 0.458 128 V N 1.800 121.713 119.914 -0.002 0.000 2.415 128 V HA 0.073 4.193 4.120 -0.000 0.000 0.267 128 V C -0.746 175.356 176.094 0.015 0.000 1.042 128 V CA 0.107 62.416 62.300 0.015 0.000 1.000 128 V CB 0.521 32.351 31.823 0.013 0.000 1.015 128 V HN 0.667 nan 8.190 nan 0.000 0.478 129 D N 4.960 125.376 120.400 0.026 0.000 2.280 129 D HA 0.192 4.832 4.640 -0.000 0.000 0.243 129 D C 0.602 176.904 176.300 0.004 0.000 1.129 129 D CA -0.197 53.817 54.000 0.023 0.000 0.848 129 D CB 1.755 42.586 40.800 0.052 0.000 1.107 129 D HN 0.607 nan 8.370 nan 0.000 0.471 130 D N 2.702 123.099 120.400 -0.004 0.000 2.149 130 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 130 D C 1.535 177.815 176.300 -0.033 0.000 0.972 130 D CA 0.788 54.781 54.000 -0.012 0.000 0.835 130 D CB 0.384 41.179 40.800 -0.009 0.000 0.966 130 D HN 0.542 nan 8.370 nan 0.000 0.476 131 E N 1.139 121.311 120.200 -0.048 0.000 2.077 131 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 131 E C 2.136 178.624 176.600 -0.188 0.000 0.989 131 E CA 0.908 57.251 56.400 -0.095 0.000 0.800 131 E CB -0.475 29.173 29.700 -0.086 0.000 0.746 131 E HN 0.215 nan 8.360 nan 0.000 0.452 132 A N 1.078 123.785 122.820 -0.188 0.000 1.940 132 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 132 A C 2.219 179.738 177.584 -0.109 0.000 1.176 132 A CA 2.006 53.896 52.037 -0.245 0.000 0.631 132 A CB -0.414 18.564 19.000 -0.037 0.000 0.814 132 A HN 0.176 nan 8.150 nan 0.000 0.446 133 M N -0.434 119.145 119.600 -0.034 0.000 2.288 133 M HA -0.011 4.469 4.480 -0.000 0.000 0.266 133 M C 1.745 178.079 176.300 0.057 0.000 1.072 133 M CA 1.535 56.864 55.300 0.047 0.000 1.132 133 M CB -0.369 32.253 32.600 0.038 0.000 1.386 133 M HN 0.527 nan 8.290 nan 0.000 0.432 134 E N -0.667 119.527 120.200 -0.010 0.000 2.110 134 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 134 E C 1.916 178.503 176.600 -0.022 0.000 0.988 134 E CA 1.177 57.566 56.400 -0.019 0.000 0.804 134 E CB -0.020 29.657 29.700 -0.038 0.000 0.745 134 E HN 0.435 nan 8.360 nan 0.000 0.458 135 K N -0.073 120.293 120.400 -0.057 0.000 2.097 135 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 135 K C 1.812 178.452 176.600 0.066 0.000 1.050 135 K CA 0.771 57.032 56.287 -0.043 0.000 0.938 135 K CB -0.149 32.243 32.500 -0.181 0.000 0.718 135 K HN 0.029 nan 8.250 nan 0.000 0.442 136 F N 2.613 122.518 119.950 -0.075 0.000 2.126 136 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 136 F C 1.576 177.346 175.800 -0.051 0.000 1.096 136 F CA 1.557 59.529 58.000 -0.047 0.000 1.255 136 F CB -0.230 38.746 39.000 -0.040 0.000 0.997 136 F HN 0.068 nan 8.300 nan 0.000 0.479 137 D N 0.361 120.749 120.400 -0.021 0.000 2.097 137 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 137 D C 2.460 178.688 176.300 -0.120 0.000 0.989 137 D CA 2.162 56.098 54.000 -0.107 0.000 0.827 137 D CB -0.511 40.262 40.800 -0.046 0.000 0.966 137 D HN 0.386 nan 8.370 nan 0.000 0.456 138 K N 1.218 121.575 120.400 -0.072 0.000 2.057 138 K HA 0.057 4.377 4.320 -0.000 0.000 0.207 138 K C 2.236 178.788 176.600 -0.080 0.000 1.049 138 K CA 1.611 57.860 56.287 -0.063 0.000 0.931 138 K CB -1.107 31.373 32.500 -0.033 0.000 0.714 138 K HN 0.214 nan 8.250 nan 0.000 0.440 139 A N 0.400 123.169 122.820 -0.084 0.000 1.908 139 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 139 A C 2.308 179.790 177.584 -0.171 0.000 1.181 139 A CA 1.761 53.740 52.037 -0.097 0.000 0.627 139 A CB -0.255 18.709 19.000 -0.060 0.000 0.818 139 A HN 0.371 nan 8.150 nan 0.000 0.445 140 L N -1.059 119.999 121.223 -0.275 0.000 2.341 140 L HA 0.113 4.453 4.340 -0.000 0.000 0.214 140 L C 2.083 178.828 176.870 -0.208 0.000 1.115 140 L CA 1.467 56.119 54.840 -0.313 0.000 0.820 140 L CB -0.515 41.253 42.059 -0.484 0.000 0.944 140 L HN 0.289 nan 8.230 nan 0.000 0.452 141 K N -0.624 119.680 120.400 -0.160 0.000 2.362 141 K HA 0.002 4.321 4.320 -0.000 0.000 0.200 141 K C 1.705 178.244 176.600 -0.102 0.000 1.046 141 K CA 1.003 57.218 56.287 -0.120 0.000 0.952 141 K CB 0.038 32.484 32.500 -0.090 0.000 0.753 141 K HN 0.295 nan 8.250 nan 0.000 0.466 142 A N -0.092 122.668 122.820 -0.099 0.000 2.390 142 A HA 0.244 4.564 4.320 -0.000 0.000 0.232 142 A C 0.293 177.823 177.584 -0.089 0.000 1.233 142 A CA -0.259 51.730 52.037 -0.080 0.000 0.907 142 A CB 0.266 19.229 19.000 -0.060 0.000 0.967 142 A HN 0.056 nan 8.150 nan 0.000 0.512 143 L N 0.899 122.051 121.223 -0.119 0.000 2.379 143 L HA 0.333 4.673 4.340 -0.000 0.000 0.269 143 L C -1.949 174.831 176.870 -0.151 0.000 1.084 143 L CA -2.008 52.759 54.840 -0.121 0.000 0.802 143 L CB 1.044 43.020 42.059 -0.137 0.000 1.175 143 L HN 0.042 nan 8.230 nan 0.000 0.448 144 P HA 0.139 nan 4.420 nan 0.000 0.225 144 P C -0.860 176.241 177.300 -0.331 0.000 1.813 144 P CA -0.288 62.686 63.100 -0.210 0.000 1.013 144 P CB 0.251 31.895 31.700 -0.093 0.000 1.961 145 M N 1.528 120.917 119.600 -0.351 0.000 2.216 145 M HA 0.206 4.686 4.480 -0.000 0.000 0.356 145 M C 0.803 176.829 176.300 -0.456 0.000 1.205 145 M CA -0.265 54.849 55.300 -0.309 0.000 1.122 145 M CB 0.096 32.566 32.600 -0.218 0.000 1.571 145 M HN 0.269 nan 8.290 nan 0.000 0.464 146 H N 1.401 120.446 119.070 -0.041 0.000 3.058 146 H HA 0.518 5.074 4.556 -0.000 0.000 0.266 146 H C -0.434 174.877 175.328 -0.028 0.000 1.135 146 H CA -0.072 55.957 56.048 -0.032 0.000 1.174 146 H CB 1.363 31.111 29.762 -0.023 0.000 1.581 146 H HN 0.565 nan 8.280 nan 0.000 0.553 147 I N 0.740 121.339 120.570 0.049 0.000 2.607 147 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 147 I C -1.455 174.657 176.117 -0.007 0.000 1.129 147 I CA -0.830 60.484 61.300 0.022 0.000 1.042 147 I CB 1.688 39.708 38.000 0.033 0.000 1.242 147 I HN -0.042 nan 8.210 nan 0.000 0.421 148 R N 7.169 127.659 120.500 -0.017 0.000 2.621 148 R HA 0.788 5.127 4.340 -0.000 0.000 0.292 148 R C -1.845 174.431 176.300 -0.041 0.000 0.969 148 R CA -0.736 55.353 56.100 -0.018 0.000 0.887 148 R CB 2.075 32.355 30.300 -0.034 0.000 1.180 148 R HN 0.579 nan 8.270 nan 0.000 0.450 149 L N 1.583 122.770 121.223 -0.060 0.000 2.422 149 L HA 0.573 4.913 4.340 -0.000 0.000 0.264 149 L C -0.576 176.089 176.870 -0.341 0.000 0.984 149 L CA -0.824 53.886 54.840 -0.217 0.000 0.819 149 L CB 2.343 44.267 42.059 -0.225 0.000 1.330 149 L HN 0.718 nan 8.230 nan 0.000 0.410 150 S N 0.361 115.749 115.700 -0.520 0.000 2.569 150 S HA 0.831 5.300 4.470 -0.000 0.000 0.280 150 S C -1.161 173.005 174.600 -0.723 0.000 1.111 150 S CA -0.750 57.151 58.200 -0.498 0.000 0.887 150 S CB 1.855 64.954 63.200 -0.167 0.000 1.095 150 S HN 0.283 nan 8.310 nan 0.000 0.476 151 F N 1.729 121.708 119.950 0.047 0.000 2.522 151 F HA 0.538 5.065 4.527 0.000 0.000 0.324 151 F C 0.487 176.300 175.800 0.023 0.000 1.077 151 F CA -0.851 57.179 58.000 0.050 0.000 0.944 151 F CB 1.443 40.499 39.000 0.094 0.000 1.175 151 F HN 0.806 nan 8.300 nan 0.000 0.468 152 N N 1.877 120.684 118.700 0.178 0.000 2.445 152 N HA 0.335 5.074 4.740 -0.000 0.000 0.264 152 N C -2.416 173.138 175.510 0.073 0.000 1.227 152 N CA -1.831 51.272 53.050 0.089 0.000 0.963 152 N CB 0.335 38.852 38.487 0.050 0.000 1.188 152 N HN 0.145 nan 8.380 nan 0.000 0.491 153 P HA -0.147 nan 4.420 nan 0.000 0.217 153 P C 0.682 177.961 177.300 -0.034 0.000 1.148 153 P CA 1.738 64.821 63.100 -0.028 0.000 0.834 153 P CB 0.017 31.695 31.700 -0.037 0.000 0.783 154 T N -1.193 113.356 114.554 -0.007 0.000 2.812 154 T HA -0.121 4.229 4.350 -0.000 0.000 0.264 154 T C 1.836 176.532 174.700 -0.005 0.000 1.042 154 T CA 1.071 63.165 62.100 -0.010 0.000 1.140 154 T CB -0.626 68.240 68.868 -0.002 0.000 0.870 154 T HN 0.262 nan 8.240 nan 0.000 0.445 155 Q N 0.710 120.525 119.800 0.025 0.000 2.061 155 Q HA -0.044 4.295 4.340 -0.000 0.000 0.204 155 Q C 2.400 178.387 176.000 -0.023 0.000 0.984 155 Q CA 1.263 57.079 55.803 0.021 0.000 0.846 155 Q CB -0.568 28.266 28.738 0.159 0.000 0.902 155 Q HN 0.457 nan 8.270 nan 0.000 0.421 156 L N 0.592 121.826 121.223 0.018 0.000 2.021 156 L HA -0.276 4.063 4.340 -0.000 0.000 0.215 156 L C 2.155 179.032 176.870 0.012 0.000 1.074 156 L CA 1.572 56.413 54.840 0.001 0.000 0.760 156 L CB -0.566 41.422 42.059 -0.119 0.000 0.889 156 L HN 0.310 nan 8.230 nan 0.000 0.433 157 E N -0.417 119.757 120.200 -0.043 0.000 2.208 157 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 157 E C 0.659 177.287 176.600 0.046 0.000 0.988 157 E CA 0.518 56.922 56.400 0.007 0.000 0.828 157 E CB 0.164 29.848 29.700 -0.027 0.000 0.763 157 E HN 0.375 nan 8.360 nan 0.000 0.478 158 E N 2.006 122.206 120.200 0.000 0.000 2.462 158 E HA -0.014 4.336 4.350 -0.000 0.000 0.255 158 E C 0.525 177.085 176.600 -0.066 0.000 1.311 158 E CA -0.092 56.296 56.400 -0.020 0.000 1.629 158 E CB -0.231 29.450 29.700 -0.032 0.000 1.510 158 E HN 0.293 nan 8.360 nan 0.000 0.438 159 Q N -0.842 118.941 119.800 -0.028 0.000 2.547 159 Q HA -0.386 3.954 4.340 -0.000 0.000 0.463 159 Q C 1.695 177.495 176.000 -0.335 0.000 0.559 159 Q CA 2.450 58.208 55.803 -0.074 0.000 0.977 159 Q CB -1.877 26.849 28.738 -0.020 0.000 2.344 159 Q HN 0.539 nan 8.270 nan 0.000 1.049 160 c N 1.609 119.993 118.600 -0.359 0.000 2.562 160 c HA 0.362 4.932 4.570 -0.000 0.000 0.266 160 c C 1.055 174.666 174.090 -0.798 0.000 1.382 160 c CA -0.272 55.553 56.329 -0.840 0.000 1.742 160 c CB -0.961 41.464 42.510 -0.142 0.000 1.812 160 c HN 0.355 nan 8.230 nan 0.000 0.559 161 R N 1.544 121.803 120.500 -0.401 0.000 2.543 161 R HA 0.466 4.806 4.340 -0.000 0.000 0.277 161 R C 0.444 176.552 176.300 -0.320 0.000 1.074 161 R CA 0.264 56.179 56.100 -0.308 0.000 1.076 161 R CB 0.580 30.802 30.300 -0.130 0.000 0.993 161 R HN 0.326 nan 8.270 nan 0.000 0.459 162 V N 0.000 119.744 119.914 -0.284 0.000 2.409 162 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 162 V CA 0.000 62.230 62.300 -0.117 0.000 1.235 162 V CB 0.000 31.788 31.823 -0.059 0.000 1.184 162 V HN 0.000 nan 8.190 nan 0.000 0.556