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 1m1k_1_J DATA FIRST_RESID 1 DATA SEQUENCE KPGAMYRNSS KPAYTRREYI SGIPGKKIAQ FDMGNNGAGP TYPAQVELVV DATA SEQUENCE EKPVQIRHNA LEAARVAANR YVQNSGAAAN YKFRIRKFPF HVIRENKXXX DATA SEQUENCE XXXXXXXXDG MRAPFGKPVG TAARVHGANH IFIAWVNPDP NVEEAWRRAK DATA SEQUENCE MKVTPTINID SSPAGNA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.656 176.600 0.093 0.000 0.988 1 K CA 0.000 56.339 56.287 0.086 0.000 0.838 1 K CB 0.000 32.590 32.500 0.150 0.000 1.064 2 P HA 0.114 nan 4.420 nan 0.000 0.271 2 P C 0.962 178.317 177.300 0.092 0.000 1.218 2 P CA -0.250 62.884 63.100 0.056 0.000 0.780 2 P CB 0.573 32.285 31.700 0.020 0.000 0.901 3 G N 1.122 109.966 108.800 0.073 0.000 2.471 3 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 3 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 3 G C 1.430 176.367 174.900 0.062 0.000 1.125 3 G CA 0.635 45.791 45.100 0.094 0.000 0.775 3 G HN 0.601 nan 8.290 nan 0.000 0.548 4 A N 0.942 123.770 122.820 0.014 0.000 1.958 4 A HA -0.126 4.194 4.320 -0.000 0.000 0.221 4 A C 2.367 179.898 177.584 -0.088 0.000 1.178 4 A CA 1.927 53.947 52.037 -0.029 0.000 0.642 4 A CB -0.361 18.619 19.000 -0.033 0.000 0.816 4 A HN 0.427 nan 8.150 nan 0.000 0.453 5 M N -2.794 116.713 119.600 -0.156 0.000 2.476 5 M HA -0.013 4.467 4.480 -0.000 0.000 0.262 5 M C 0.678 176.569 176.300 -0.682 0.000 1.079 5 M CA 1.140 56.164 55.300 -0.460 0.000 1.104 5 M CB 0.074 32.276 32.600 -0.664 0.000 1.409 5 M HN 0.601 nan 8.290 nan 0.000 0.467 6 Y N -1.767 118.539 120.300 0.010 0.000 2.590 6 Y HA 0.200 4.750 4.550 -0.000 0.000 0.263 6 Y C 1.873 177.784 175.900 0.019 0.000 1.069 6 Y CA -0.588 57.526 58.100 0.023 0.000 1.242 6 Y CB -0.023 38.463 38.460 0.044 0.000 1.357 6 Y HN 0.103 nan 8.280 nan 0.000 0.556 7 R N 0.974 121.545 120.500 0.117 0.000 2.241 7 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 7 R C -0.599 175.713 176.300 0.021 0.000 1.101 7 R CA 0.945 57.081 56.100 0.061 0.000 0.995 7 R CB -0.645 29.674 30.300 0.031 0.000 0.870 7 R HN 0.316 nan 8.270 nan 0.000 0.463 8 N N 0.447 119.154 118.700 0.012 0.000 2.509 8 N HA 0.094 4.834 4.740 -0.000 0.000 0.287 8 N C -0.853 174.644 175.510 -0.020 0.000 1.121 8 N CA -0.420 52.620 53.050 -0.016 0.000 0.977 8 N CB 1.672 40.146 38.487 -0.023 0.000 1.167 8 N HN -0.032 nan 8.380 nan 0.000 0.476 9 S N 0.270 115.939 115.700 -0.051 0.000 2.704 9 S HA 0.018 4.488 4.470 -0.000 0.000 0.241 9 S C 1.129 175.703 174.600 -0.043 0.000 1.264 9 S CA -0.525 57.632 58.200 -0.071 0.000 1.236 9 S CB -0.351 62.782 63.200 -0.111 0.000 0.928 9 S HN 0.666 nan 8.310 nan 0.000 0.492 10 S N 0.507 116.195 115.700 -0.019 0.000 2.478 10 S HA 0.209 4.679 4.470 -0.000 0.000 0.222 10 S C 0.665 175.272 174.600 0.012 0.000 1.008 10 S CA -0.069 58.127 58.200 -0.006 0.000 0.928 10 S CB 0.148 63.342 63.200 -0.010 0.000 0.781 10 S HN 0.344 nan 8.310 nan 0.000 0.518 11 K N 1.893 122.312 120.400 0.032 0.000 2.098 11 K HA 0.467 4.787 4.320 -0.000 0.000 0.244 11 K C -2.686 173.971 176.600 0.095 0.000 1.014 11 K CA -2.084 54.243 56.287 0.068 0.000 0.917 11 K CB -0.077 32.488 32.500 0.109 0.000 1.072 11 K HN 0.104 nan 8.250 nan 0.000 0.477 12 P HA 0.030 nan 4.420 nan 0.000 0.272 12 P C -1.238 176.245 177.300 0.305 0.000 1.230 12 P CA -0.285 62.908 63.100 0.154 0.000 0.788 12 P CB 0.516 32.296 31.700 0.133 0.000 0.949 13 A N 1.716 124.702 122.820 0.277 0.000 2.450 13 A HA 0.229 4.549 4.320 -0.000 0.000 0.255 13 A C -1.009 176.870 177.584 0.492 0.000 1.096 13 A CA 0.330 52.620 52.037 0.423 0.000 0.778 13 A CB -0.695 18.440 19.000 0.226 0.000 1.031 13 A HN 0.542 nan 8.150 nan 0.000 0.494 14 Y N 2.754 123.238 120.300 0.307 0.000 2.488 14 Y HA 0.423 4.973 4.550 -0.000 0.000 0.330 14 Y C 0.820 176.695 175.900 -0.041 0.000 1.013 14 Y CA -0.170 57.937 58.100 0.011 0.000 1.304 14 Y CB 1.485 39.845 38.460 -0.168 0.000 1.098 14 Y HN 0.754 nan 8.280 nan 0.000 0.498 15 T N -0.041 114.482 114.554 -0.051 0.000 3.252 15 T HA 0.261 4.611 4.350 -0.000 0.000 0.295 15 T C 0.106 174.753 174.700 -0.089 0.000 0.897 15 T CA -0.418 61.644 62.100 -0.063 0.000 0.905 15 T CB 0.015 68.922 68.868 0.065 0.000 1.202 15 T HN 0.275 nan 8.240 nan 0.000 0.592 16 R N 2.831 123.283 120.500 -0.080 0.000 2.609 16 R HA 0.324 4.664 4.340 -0.000 0.000 0.271 16 R C 1.174 177.413 176.300 -0.102 0.000 1.403 16 R CA -0.314 55.772 56.100 -0.022 0.000 1.138 16 R CB -0.339 30.084 30.300 0.206 0.000 1.142 16 R HN 0.458 nan 8.270 nan 0.000 0.559 17 R N 1.465 121.888 120.500 -0.129 0.000 2.261 17 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 17 R C 1.135 177.325 176.300 -0.183 0.000 1.141 17 R CA 1.117 57.136 56.100 -0.136 0.000 1.001 17 R CB 0.176 30.417 30.300 -0.098 0.000 0.866 17 R HN 0.558 nan 8.270 nan 0.000 0.468 18 E N -0.056 119.957 120.200 -0.311 0.000 2.418 18 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 18 E C 0.526 176.767 176.600 -0.598 0.000 1.026 18 E CA 1.045 57.144 56.400 -0.502 0.000 0.862 18 E CB -0.089 29.181 29.700 -0.716 0.000 0.799 18 E HN 0.558 nan 8.360 nan 0.000 0.518 19 Y N 0.204 120.471 120.300 -0.054 0.000 2.527 19 Y HA 0.415 4.965 4.550 -0.000 0.000 0.247 19 Y C 0.677 176.556 175.900 -0.036 0.000 1.138 19 Y CA -0.478 57.602 58.100 -0.034 0.000 1.228 19 Y CB 0.947 39.396 38.460 -0.018 0.000 1.252 19 Y HN -0.147 nan 8.280 nan 0.000 0.531 20 I N 1.093 121.668 120.570 0.007 0.000 2.447 20 I HA 0.390 4.560 4.170 -0.000 0.000 0.287 20 I C -0.443 175.660 176.117 -0.025 0.000 1.023 20 I CA -0.782 60.505 61.300 -0.023 0.000 1.083 20 I CB 1.871 39.752 38.000 -0.198 0.000 1.245 20 I HN -0.047 nan 8.210 nan 0.000 0.434 21 S N 3.051 118.761 115.700 0.016 0.000 2.600 21 S HA 0.845 5.315 4.470 -0.000 0.000 0.300 21 S C 0.433 175.043 174.600 0.017 0.000 1.087 21 S CA -0.064 58.139 58.200 0.005 0.000 0.965 21 S CB 1.991 65.198 63.200 0.011 0.000 1.089 21 S HN 1.259 nan 8.310 nan 0.000 0.496 22 G N 0.772 109.575 108.800 0.005 0.000 2.142 22 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.225 22 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.225 22 G C -0.152 174.747 174.900 -0.001 0.000 1.015 22 G CA -0.081 45.025 45.100 0.010 0.000 0.716 22 G HN 0.890 nan 8.290 nan 0.000 0.508 23 I N 1.548 122.107 120.570 -0.018 0.000 2.517 23 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 23 I C -1.219 174.871 176.117 -0.045 0.000 1.106 23 I CA -1.663 59.613 61.300 -0.039 0.000 1.402 23 I CB 0.578 38.544 38.000 -0.056 0.000 1.399 23 I HN -0.054 nan 8.210 nan 0.000 0.535 24 P HA 0.114 nan 4.420 nan 0.000 0.269 24 P C 0.191 177.438 177.300 -0.088 0.000 1.215 24 P CA -0.259 62.808 63.100 -0.055 0.000 0.780 24 P CB 0.547 32.217 31.700 -0.049 0.000 0.898 25 G N 1.132 109.909 108.800 -0.039 0.000 2.527 25 G HA2 0.225 4.185 3.960 -0.000 0.000 0.248 25 G HA3 0.225 4.185 3.960 -0.000 0.000 0.248 25 G C -0.454 174.420 174.900 -0.043 0.000 1.231 25 G CA -0.490 44.594 45.100 -0.027 0.000 0.838 25 G HN 0.523 nan 8.290 nan 0.000 0.570 26 K N 0.337 120.726 120.400 -0.018 0.000 2.237 26 K HA 0.182 4.502 4.320 -0.000 0.000 0.270 26 K C 0.799 177.542 176.600 0.238 0.000 1.015 26 K CA -0.294 56.035 56.287 0.071 0.000 0.949 26 K CB 0.562 33.111 32.500 0.081 0.000 0.976 26 K HN 0.406 nan 8.250 nan 0.000 0.472 27 K N 2.885 123.544 120.400 0.433 0.000 2.393 27 K HA 0.163 4.483 4.320 -0.000 0.000 0.193 27 K C 0.005 176.650 176.600 0.074 0.000 1.026 27 K CA 0.031 56.414 56.287 0.160 0.000 1.064 27 K CB 0.036 32.542 32.500 0.011 0.000 0.833 27 K HN 0.531 nan 8.250 nan 0.000 0.521 28 I N 1.687 122.305 120.570 0.080 0.000 2.581 28 I HA -0.088 4.082 4.170 -0.000 0.000 0.285 28 I C 1.416 177.541 176.117 0.014 0.000 1.129 28 I CA -0.317 60.962 61.300 -0.035 0.000 1.397 28 I CB 1.120 39.020 38.000 -0.167 0.000 1.399 28 I HN 0.145 nan 8.210 nan 0.000 0.537 29 A N 6.335 129.147 122.820 -0.014 0.000 1.854 29 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 29 A C 0.788 178.417 177.584 0.075 0.000 1.192 29 A CA 1.186 53.246 52.037 0.039 0.000 0.611 29 A CB -0.000 19.020 19.000 0.034 0.000 0.832 29 A HN 0.811 nan 8.150 nan 0.000 0.442 30 Q N -4.061 115.750 119.800 0.019 0.000 2.511 30 Q HA 0.633 4.973 4.340 -0.000 0.000 0.289 30 Q C -0.864 175.128 176.000 -0.014 0.000 1.021 30 Q CA -0.641 55.235 55.803 0.121 0.000 0.785 30 Q CB 1.307 30.122 28.738 0.128 0.000 1.472 30 Q HN 0.189 nan 8.270 nan 0.000 0.411 31 F N -0.716 119.259 119.950 0.041 0.000 2.740 31 F HA 0.251 4.778 4.527 -0.000 0.000 0.304 31 F C -0.155 175.698 175.800 0.089 0.000 1.098 31 F CA 0.049 58.047 58.000 -0.004 0.000 1.258 31 F CB 1.109 40.068 39.000 -0.070 0.000 1.061 31 F HN 0.369 nan 8.300 nan 0.000 0.598 32 D N 1.207 121.779 120.400 0.287 0.000 2.408 32 D HA 0.492 5.132 4.640 -0.000 0.000 0.243 32 D C -0.281 176.151 176.300 0.221 0.000 1.075 32 D CA 0.139 54.287 54.000 0.247 0.000 0.832 32 D CB 2.077 43.002 40.800 0.208 0.000 1.162 32 D HN 0.031 nan 8.370 nan 0.000 0.515 33 M N 0.235 119.998 119.600 0.271 0.000 2.727 33 M HA 0.586 5.066 4.480 -0.000 0.000 0.300 33 M C 0.787 177.181 176.300 0.157 0.000 1.246 33 M CA -0.395 55.062 55.300 0.261 0.000 0.835 33 M CB 2.395 35.247 32.600 0.420 0.000 1.755 33 M HN 0.563 nan 8.290 nan 0.000 0.473 34 G N 0.897 109.684 108.800 -0.021 0.000 2.525 34 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.248 34 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.248 34 G C -0.598 174.151 174.900 -0.252 0.000 1.238 34 G CA -0.612 44.191 45.100 -0.496 0.000 0.926 34 G HN 0.746 nan 8.290 nan 0.000 0.574 35 N N 2.701 121.244 118.700 -0.262 0.000 2.739 35 N HA 0.113 4.853 4.740 -0.000 0.000 0.266 35 N C 1.286 176.789 175.510 -0.011 0.000 1.168 35 N CA 0.659 53.658 53.050 -0.085 0.000 1.055 35 N CB 0.044 38.519 38.487 -0.021 0.000 1.393 35 N HN 0.637 nan 8.380 nan 0.000 0.514 36 N N -0.201 118.501 118.700 0.004 0.000 2.521 36 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 36 N C 1.604 177.128 175.510 0.022 0.000 1.146 36 N CA 0.223 53.293 53.050 0.033 0.000 0.893 36 N CB 0.042 38.564 38.487 0.057 0.000 0.975 36 N HN 0.296 nan 8.380 nan 0.000 0.451 37 G N -0.531 108.277 108.800 0.013 0.000 2.421 37 G HA2 0.144 4.104 3.960 -0.000 0.000 0.217 37 G HA3 0.144 4.104 3.960 -0.000 0.000 0.217 37 G C 0.519 175.421 174.900 0.004 0.000 1.143 37 G CA 0.438 45.542 45.100 0.007 0.000 0.784 37 G HN 0.588 nan 8.290 nan 0.000 0.541 38 A N -0.323 122.505 122.820 0.013 0.000 2.279 38 A HA 0.721 5.041 4.320 -0.000 0.000 0.303 38 A C 0.560 178.150 177.584 0.009 0.000 1.108 38 A CA 0.187 52.231 52.037 0.012 0.000 0.830 38 A CB 0.862 19.881 19.000 0.031 0.000 1.106 38 A HN 0.586 nan 8.150 nan 0.000 0.493 39 G N -0.536 108.252 108.800 -0.020 0.000 2.434 39 G HA2 0.554 4.514 3.960 -0.000 0.000 0.330 39 G HA3 0.554 4.514 3.960 -0.000 0.000 0.330 39 G C -2.798 172.052 174.900 -0.084 0.000 1.155 39 G CA -1.711 43.347 45.100 -0.070 0.000 0.917 39 G HN 0.434 nan 8.290 nan 0.000 0.493 40 P HA 0.051 nan 4.420 nan 0.000 0.221 40 P C 0.532 177.786 177.300 -0.077 0.000 1.287 40 P CA 0.608 63.462 63.100 -0.409 0.000 1.317 40 P CB -0.294 30.877 31.700 -0.882 0.000 1.721 41 T N -1.542 113.043 114.554 0.052 0.000 3.268 41 T HA 0.267 4.617 4.350 -0.000 0.000 0.258 41 T C -0.089 174.554 174.700 -0.095 0.000 0.966 41 T CA -0.522 61.552 62.100 -0.043 0.000 0.952 41 T CB -0.654 68.140 68.868 -0.124 0.000 1.132 41 T HN -0.022 nan 8.240 nan 0.000 0.536 42 Y N 1.010 121.345 120.300 0.059 0.000 2.420 42 Y HA 0.472 5.022 4.550 -0.000 0.000 0.334 42 Y C -1.395 174.596 175.900 0.152 0.000 1.094 42 Y CA -2.400 55.782 58.100 0.137 0.000 1.126 42 Y CB 1.121 39.731 38.460 0.249 0.000 1.217 42 Y HN 0.013 nan 8.280 nan 0.000 0.462 43 P HA -0.051 nan 4.420 nan 0.000 0.214 43 P C -0.495 176.926 177.300 0.202 0.000 1.162 43 P CA 1.262 64.468 63.100 0.177 0.000 0.879 43 P CB 0.207 31.980 31.700 0.122 0.000 0.786 44 A N -0.151 122.800 122.820 0.218 0.000 2.306 44 A HA 0.466 4.786 4.320 -0.000 0.000 0.314 44 A C -0.394 177.282 177.584 0.155 0.000 1.164 44 A CA -0.262 51.867 52.037 0.154 0.000 0.822 44 A CB 0.421 19.474 19.000 0.088 0.000 1.130 44 A HN 0.091 nan 8.150 nan 0.000 0.496 45 Q N 2.522 122.355 119.800 0.056 0.000 2.414 45 Q HA 0.528 4.868 4.340 -0.000 0.000 0.256 45 Q C -1.795 174.122 176.000 -0.138 0.000 0.974 45 Q CA -0.343 55.376 55.803 -0.141 0.000 0.723 45 Q CB 1.459 30.150 28.738 -0.077 0.000 1.281 45 Q HN 0.569 nan 8.270 nan 0.000 0.470 46 V N 2.708 122.554 119.914 -0.113 0.000 2.834 46 V HA 0.545 4.665 4.120 -0.000 0.000 0.313 46 V C -0.274 176.035 176.094 0.358 0.000 1.060 46 V CA -0.498 61.876 62.300 0.124 0.000 0.989 46 V CB 1.821 33.713 31.823 0.115 0.000 1.041 46 V HN 0.771 nan 8.190 nan 0.000 0.459 47 E N 1.845 122.212 120.200 0.278 0.000 2.340 47 E HA 0.547 4.897 4.350 -0.000 0.000 0.273 47 E C -1.622 174.666 176.600 -0.520 0.000 0.891 47 E CA -0.986 55.293 56.400 -0.202 0.000 0.757 47 E CB 2.794 32.321 29.700 -0.288 0.000 1.231 47 E HN 0.407 nan 8.360 nan 0.000 0.439 48 L N 2.406 123.085 121.223 -0.907 0.000 2.262 48 L HA 0.315 4.655 4.340 -0.000 0.000 0.288 48 L C -1.331 175.374 176.870 -0.275 0.000 1.035 48 L CA -0.595 53.832 54.840 -0.689 0.000 0.820 48 L CB 1.279 42.771 42.059 -0.946 0.000 1.204 48 L HN 0.375 nan 8.230 nan 0.000 0.424 49 V N 6.059 125.889 119.914 -0.139 0.000 2.394 49 V HA 0.353 4.473 4.120 -0.000 0.000 0.282 49 V C 0.231 176.295 176.094 -0.051 0.000 1.031 49 V CA -0.813 61.456 62.300 -0.052 0.000 0.881 49 V CB 1.614 33.438 31.823 0.003 0.000 0.982 49 V HN 0.475 nan 8.190 nan 0.000 0.451 50 V N 4.778 124.661 119.914 -0.052 0.000 2.637 50 V HA 0.109 4.229 4.120 -0.000 0.000 0.296 50 V C 1.164 177.241 176.094 -0.028 0.000 1.046 50 V CA 0.260 62.532 62.300 -0.047 0.000 1.066 50 V CB 1.173 32.961 31.823 -0.059 0.000 0.968 50 V HN 0.990 nan 8.190 nan 0.000 0.483 51 E N 3.461 123.645 120.200 -0.025 0.000 2.481 51 E HA 0.208 4.558 4.350 -0.000 0.000 0.198 51 E C -0.355 176.233 176.600 -0.021 0.000 1.027 51 E CA 0.095 56.485 56.400 -0.016 0.000 0.900 51 E CB 0.476 30.169 29.700 -0.011 0.000 0.993 51 E HN 0.576 nan 8.360 nan 0.000 0.482 52 K N 0.963 121.342 120.400 -0.035 0.000 2.543 52 K HA 0.320 4.640 4.320 -0.000 0.000 0.255 52 K C -3.006 173.542 176.600 -0.086 0.000 0.934 52 K CA -2.065 54.193 56.287 -0.048 0.000 0.810 52 K CB 2.307 34.782 32.500 -0.042 0.000 1.315 52 K HN -0.222 nan 8.250 nan 0.000 0.433 53 P HA 0.047 nan 4.420 nan 0.000 0.268 53 P C -0.834 176.357 177.300 -0.181 0.000 1.204 53 P CA -0.383 62.559 63.100 -0.262 0.000 0.768 53 P CB 0.710 32.122 31.700 -0.480 0.000 0.842 54 V N 0.401 120.222 119.914 -0.155 0.000 3.230 54 V HA 0.498 4.618 4.120 -0.000 0.000 0.302 54 V C -1.402 174.649 176.094 -0.072 0.000 1.421 54 V CA -0.990 61.255 62.300 -0.092 0.000 1.065 54 V CB 1.841 33.630 31.823 -0.057 0.000 1.097 54 V HN 0.289 nan 8.190 nan 0.000 0.460 55 Q N 0.664 120.448 119.800 -0.026 0.000 2.312 55 Q HA 0.726 5.066 4.340 -0.000 0.000 0.263 55 Q C -1.395 174.619 176.000 0.023 0.000 0.995 55 Q CA -0.584 55.224 55.803 0.009 0.000 0.853 55 Q CB 2.871 31.642 28.738 0.054 0.000 1.300 55 Q HN 0.713 nan 8.270 nan 0.000 0.448 56 I N 2.960 123.543 120.570 0.021 0.000 2.411 56 I HA 0.317 4.486 4.170 -0.000 0.000 0.284 56 I C 0.046 176.182 176.117 0.031 0.000 1.012 56 I CA -0.651 60.655 61.300 0.011 0.000 1.119 56 I CB 1.123 39.105 38.000 -0.030 0.000 1.261 56 I HN 0.364 nan 8.210 nan 0.000 0.448 57 R N 4.374 124.900 120.500 0.043 0.000 2.734 57 R HA 0.020 4.360 4.340 -0.000 0.000 0.266 57 R C 1.381 177.726 176.300 0.075 0.000 1.044 57 R CA -0.276 55.868 56.100 0.073 0.000 1.128 57 R CB 0.391 30.712 30.300 0.034 0.000 1.010 57 R HN 0.661 nan 8.270 nan 0.000 0.461 58 H N 2.273 121.314 119.070 -0.048 0.000 2.518 58 H HA -0.095 4.461 4.556 -0.000 0.000 0.289 58 H C 0.573 175.872 175.328 -0.048 0.000 1.051 58 H CA 1.421 57.437 56.048 -0.053 0.000 1.280 58 H CB -0.323 29.416 29.762 -0.038 0.000 1.380 58 H HN 0.572 nan 8.280 nan 0.000 0.566 59 N N 1.207 119.633 118.700 -0.456 0.000 2.039 59 N HA -0.103 4.637 4.740 -0.000 0.000 0.193 59 N C 2.203 177.612 175.510 -0.168 0.000 1.044 59 N CA 1.270 54.088 53.050 -0.386 0.000 0.847 59 N CB -0.170 38.160 38.487 -0.261 0.000 1.030 59 N HN 0.436 nan 8.380 nan 0.000 0.422 60 A N 1.614 124.376 122.820 -0.096 0.000 1.972 60 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 60 A C 2.138 179.703 177.584 -0.031 0.000 1.169 60 A CA 0.949 52.959 52.037 -0.044 0.000 0.635 60 A CB -0.372 18.616 19.000 -0.021 0.000 0.810 60 A HN 0.106 nan 8.150 nan 0.000 0.446 61 L N -0.256 120.934 121.223 -0.056 0.000 2.017 61 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 61 L C 2.499 179.345 176.870 -0.041 0.000 1.073 61 L CA 2.299 57.095 54.840 -0.073 0.000 0.745 61 L CB -1.544 40.428 42.059 -0.145 0.000 0.894 61 L HN 0.522 nan 8.230 nan 0.000 0.432 62 E N 0.328 120.487 120.200 -0.069 0.000 2.038 62 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 62 E C 2.195 178.791 176.600 -0.006 0.000 1.000 62 E CA 1.736 58.106 56.400 -0.050 0.000 0.803 62 E CB -0.220 29.439 29.700 -0.069 0.000 0.750 62 E HN 0.323 nan 8.360 nan 0.000 0.448 63 A N 0.715 123.526 122.820 -0.015 0.000 1.940 63 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 63 A C 2.429 180.034 177.584 0.036 0.000 1.176 63 A CA 2.389 54.428 52.037 0.003 0.000 0.631 63 A CB -1.026 17.967 19.000 -0.012 0.000 0.814 63 A HN 0.397 nan 8.150 nan 0.000 0.446 64 A N -0.675 122.186 122.820 0.069 0.000 1.873 64 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 64 A C 2.306 179.969 177.584 0.131 0.000 1.186 64 A CA 1.546 53.657 52.037 0.124 0.000 0.616 64 A CB -0.503 18.628 19.000 0.220 0.000 0.823 64 A HN 0.475 nan 8.150 nan 0.000 0.442 65 R N -0.215 120.415 120.500 0.217 0.000 2.066 65 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 65 R C 2.063 178.440 176.300 0.127 0.000 1.131 65 R CA 1.774 57.992 56.100 0.196 0.000 0.955 65 R CB -0.506 29.932 30.300 0.231 0.000 0.851 65 R HN 0.340 nan 8.270 nan 0.000 0.432 66 V N 1.238 121.201 119.914 0.082 0.000 2.233 66 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 66 V C 2.540 178.664 176.094 0.050 0.000 1.050 66 V CA 2.040 64.376 62.300 0.060 0.000 1.010 66 V CB -0.943 30.901 31.823 0.034 0.000 0.637 66 V HN 0.511 nan 8.190 nan 0.000 0.444 67 A N -0.460 122.383 122.820 0.038 0.000 2.032 67 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 67 A C 2.279 179.876 177.584 0.021 0.000 1.165 67 A CA 2.394 54.445 52.037 0.023 0.000 0.645 67 A CB -0.572 18.433 19.000 0.008 0.000 0.807 67 A HN 0.627 nan 8.150 nan 0.000 0.453 68 A N -0.601 122.236 122.820 0.029 0.000 1.871 68 A HA -0.041 4.279 4.320 -0.000 0.000 0.211 68 A C 2.048 179.543 177.584 -0.149 0.000 1.207 68 A CA 1.191 53.219 52.037 -0.015 0.000 0.620 68 A CB -0.535 18.531 19.000 0.110 0.000 0.860 68 A HN 0.608 nan 8.150 nan 0.000 0.450 69 N N -0.453 118.208 118.700 -0.065 0.000 2.171 69 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 69 N C 2.050 177.510 175.510 -0.084 0.000 1.021 69 N CA 0.932 53.903 53.050 -0.132 0.000 0.854 69 N CB -0.178 38.387 38.487 0.131 0.000 0.994 69 N HN 0.428 nan 8.380 nan 0.000 0.426 70 R N -0.244 120.253 120.500 -0.006 0.000 2.159 70 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 70 R C 1.787 178.077 176.300 -0.016 0.000 1.131 70 R CA 1.248 57.348 56.100 0.001 0.000 0.982 70 R CB -0.283 30.033 30.300 0.026 0.000 0.868 70 R HN 0.409 nan 8.270 nan 0.000 0.453 71 Y N -0.349 119.861 120.300 -0.151 0.000 2.448 71 Y HA 0.025 4.575 4.550 -0.000 0.000 0.289 71 Y C 1.630 177.379 175.900 -0.253 0.000 1.114 71 Y CA 0.400 58.394 58.100 -0.177 0.000 1.235 71 Y CB 0.068 38.420 38.460 -0.181 0.000 1.045 71 Y HN -0.168 nan 8.280 nan 0.000 0.554 72 V N 1.424 121.085 119.914 -0.422 0.000 3.440 72 V HA -0.165 3.955 4.120 -0.000 0.000 0.274 72 V C 0.296 176.067 176.094 -0.539 0.000 1.207 72 V CA 1.109 63.010 62.300 -0.664 0.000 1.183 72 V CB -0.802 30.460 31.823 -0.934 0.000 0.837 72 V HN 0.362 nan 8.190 nan 0.000 0.532 73 Q N 0.231 119.783 119.800 -0.412 0.000 3.041 73 Q HA 0.230 4.570 4.340 -0.000 0.000 0.372 73 Q C 0.691 176.487 176.000 -0.339 0.000 1.241 73 Q CA 0.195 55.843 55.803 -0.259 0.000 1.010 73 Q CB -0.049 28.600 28.738 -0.148 0.000 1.467 73 Q HN 0.559 nan 8.270 nan 0.000 0.462 74 N N -2.044 116.396 118.700 -0.433 0.000 2.145 74 N HA 0.144 4.884 4.740 -0.000 0.000 0.219 74 N C 0.362 175.717 175.510 -0.258 0.000 1.266 74 N CA 0.185 52.990 53.050 -0.408 0.000 0.902 74 N CB 0.829 38.924 38.487 -0.653 0.000 1.078 74 N HN 0.022 nan 8.380 nan 0.000 0.513 75 S N -1.108 114.452 115.700 -0.232 0.000 2.520 75 S HA 0.512 4.982 4.470 -0.000 0.000 0.219 75 S C 0.276 174.858 174.600 -0.030 0.000 1.028 75 S CA 0.182 58.315 58.200 -0.111 0.000 0.921 75 S CB 1.198 64.338 63.200 -0.100 0.000 0.844 75 S HN 0.517 nan 8.310 nan 0.000 0.495 76 G N 0.871 109.644 108.800 -0.045 0.000 2.674 76 G HA2 0.209 4.169 3.960 -0.000 0.000 0.686 76 G HA3 0.209 4.169 3.960 -0.000 0.000 0.686 76 G C 0.450 175.372 174.900 0.036 0.000 1.195 76 G CA -0.429 44.667 45.100 -0.007 0.000 0.776 76 G HN 0.388 nan 8.290 nan 0.000 0.654 77 A N 0.454 123.285 122.820 0.019 0.000 2.032 77 A HA 0.333 4.653 4.320 -0.000 0.000 0.221 77 A C 2.254 179.859 177.584 0.035 0.000 1.165 77 A CA 2.837 54.892 52.037 0.031 0.000 0.645 77 A CB -0.181 18.827 19.000 0.014 0.000 0.807 77 A HN 2.511 nan 8.150 nan 0.000 0.453 78 A N -1.410 121.425 122.820 0.024 0.000 2.631 78 A HA 0.696 5.016 4.320 -0.000 0.000 0.294 78 A C 0.828 178.416 177.584 0.007 0.000 1.156 78 A CA 0.451 52.490 52.037 0.002 0.000 0.963 78 A CB -0.796 18.203 19.000 -0.001 0.000 1.202 78 A HN 0.994 nan 8.150 nan 0.000 0.523 79 A N 0.460 123.316 122.820 0.060 0.000 2.455 79 A HA 0.202 4.522 4.320 -0.000 0.000 0.244 79 A C 0.535 178.159 177.584 0.066 0.000 1.099 79 A CA 0.057 52.166 52.037 0.120 0.000 0.786 79 A CB -0.072 19.096 19.000 0.281 0.000 1.051 79 A HN 0.601 nan 8.150 nan 0.000 0.508 80 N N 0.514 119.305 118.700 0.152 0.000 2.767 80 N HA 0.454 5.194 4.740 -0.000 0.000 0.238 80 N C -1.481 174.249 175.510 0.368 0.000 1.083 80 N CA -0.136 53.025 53.050 0.184 0.000 0.964 80 N CB 0.050 38.637 38.487 0.168 0.000 1.252 80 N HN 0.607 nan 8.380 nan 0.000 0.512 81 Y N 0.291 120.703 120.300 0.188 0.000 2.687 81 Y HA 0.343 4.893 4.550 -0.000 0.000 0.338 81 Y C -2.203 173.681 175.900 -0.027 0.000 1.189 81 Y CA -1.367 56.712 58.100 -0.035 0.000 1.097 81 Y CB 0.580 38.986 38.460 -0.090 0.000 1.342 81 Y HN 0.138 nan 8.280 nan 0.000 0.461 82 K N 2.097 122.494 120.400 -0.004 0.000 2.427 82 K HA 0.710 5.030 4.320 -0.000 0.000 0.252 82 K C -2.314 174.647 176.600 0.602 0.000 0.931 82 K CA -0.645 55.748 56.287 0.177 0.000 0.793 82 K CB 2.973 35.541 32.500 0.113 0.000 1.211 82 K HN 0.548 nan 8.250 nan 0.000 0.426 83 F N 2.279 122.465 119.950 0.393 0.000 2.482 83 F HA 0.502 5.029 4.527 -0.000 0.000 0.331 83 F C -0.752 175.290 175.800 0.403 0.000 1.115 83 F CA -1.029 57.205 58.000 0.390 0.000 0.955 83 F CB 1.749 40.957 39.000 0.345 0.000 1.136 83 F HN 0.511 nan 8.300 nan 0.000 0.452 84 R N 6.321 126.957 120.500 0.226 0.000 2.538 84 R HA 0.485 4.825 4.340 -0.000 0.000 0.292 84 R C -1.253 175.084 176.300 0.061 0.000 1.008 84 R CA -0.896 55.329 56.100 0.210 0.000 0.896 84 R CB 2.715 33.262 30.300 0.412 0.000 1.187 84 R HN 0.735 nan 8.270 nan 0.000 0.440 85 I N 4.779 125.346 120.570 -0.006 0.000 2.307 85 I HA 0.178 4.348 4.170 -0.000 0.000 0.287 85 I C 1.171 177.245 176.117 -0.071 0.000 1.054 85 I CA -0.575 60.536 61.300 -0.314 0.000 1.218 85 I CB 0.450 38.098 38.000 -0.586 0.000 1.398 85 I HN 0.684 nan 8.210 nan 0.000 0.475 86 R N 5.230 125.700 120.500 -0.051 0.000 2.235 86 R HA 0.112 4.452 4.340 -0.000 0.000 0.213 86 R C -0.118 176.266 176.300 0.140 0.000 1.059 86 R CA 0.143 56.310 56.100 0.112 0.000 0.997 86 R CB -0.353 30.018 30.300 0.119 0.000 0.884 86 R HN 0.404 nan 8.270 nan 0.000 0.462 87 K N 1.440 121.826 120.400 -0.025 0.000 2.143 87 K HA 0.309 4.629 4.320 -0.000 0.000 0.272 87 K C -0.802 175.788 176.600 -0.017 0.000 1.001 87 K CA -0.499 55.814 56.287 0.043 0.000 0.915 87 K CB 0.837 33.300 32.500 -0.062 0.000 1.047 87 K HN -0.122 nan 8.250 nan 0.000 0.458 88 F N 2.804 122.694 119.950 -0.101 0.000 2.495 88 F HA 0.292 4.819 4.527 -0.000 0.000 0.327 88 F C -1.707 173.775 175.800 -0.530 0.000 1.103 88 F CA -2.461 55.331 58.000 -0.347 0.000 0.949 88 F CB 1.728 40.235 39.000 -0.822 0.000 1.142 88 F HN 0.299 nan 8.300 nan 0.000 0.457 89 P HA 0.108 nan 4.420 nan 0.000 0.252 89 P C 0.228 177.454 177.300 -0.125 0.000 1.727 89 P CA 0.372 63.413 63.100 -0.098 0.000 1.134 89 P CB -0.314 31.374 31.700 -0.021 0.000 1.876 90 F N 0.186 120.215 119.950 0.132 0.000 2.219 90 F HA -0.007 4.520 4.527 -0.000 0.000 0.294 90 F C 1.696 177.556 175.800 0.099 0.000 1.086 90 F CA 0.186 58.242 58.000 0.092 0.000 1.330 90 F CB -0.600 38.454 39.000 0.090 0.000 1.047 90 F HN 0.274 nan 8.300 nan 0.000 0.495 91 H N 1.149 120.359 119.070 0.233 0.000 3.091 91 H HA 0.172 4.728 4.556 -0.000 0.000 0.289 91 H C -0.491 174.911 175.328 0.122 0.000 0.995 91 H CA -0.427 55.724 56.048 0.172 0.000 1.461 91 H CB 0.292 30.151 29.762 0.162 0.000 1.510 91 H HN -0.243 nan 8.280 nan 0.000 0.546 92 V N 7.697 127.501 119.914 -0.183 0.000 2.530 92 V HA 0.121 4.241 4.120 -0.000 0.000 0.282 92 V C 0.607 176.686 176.094 -0.024 0.000 1.048 92 V CA -0.290 61.955 62.300 -0.091 0.000 0.997 92 V CB 0.401 32.146 31.823 -0.130 0.000 0.987 92 V HN 0.648 nan 8.190 nan 0.000 0.477 93 I N 3.215 123.777 120.570 -0.015 0.000 2.530 93 I HA 0.754 4.924 4.170 -0.000 0.000 0.297 93 I C -0.171 175.949 176.117 0.004 0.000 1.011 93 I CA -0.999 60.305 61.300 0.005 0.000 1.107 93 I CB 1.889 39.823 38.000 -0.110 0.000 1.285 93 I HN 0.531 nan 8.210 nan 0.000 0.436 94 R N 2.990 123.520 120.500 0.051 0.000 2.893 94 R HA 0.756 5.096 4.340 -0.000 0.000 0.245 94 R C -0.941 175.430 176.300 0.119 0.000 1.192 94 R CA -0.961 55.144 56.100 0.007 0.000 1.077 94 R CB 1.513 31.689 30.300 -0.206 0.000 1.253 94 R HN 0.754 nan 8.270 nan 0.000 0.505 95 E N 0.598 120.822 120.200 0.041 0.000 2.347 95 E HA 0.088 4.438 4.350 -0.000 0.000 0.285 95 E C -1.572 175.027 176.600 -0.000 0.000 0.925 95 E CA -0.638 55.798 56.400 0.060 0.000 0.779 95 E CB 1.567 31.347 29.700 0.132 0.000 1.233 95 E HN 0.517 nan 8.360 nan 0.000 0.414 96 N N 4.209 122.897 118.700 -0.019 0.000 3.124 96 N HA 0.083 4.823 4.740 -0.000 0.000 0.284 96 N C -0.766 174.748 175.510 0.005 0.000 1.209 96 N CA -0.167 52.875 53.050 -0.013 0.000 1.149 96 N CB 0.165 38.639 38.487 -0.023 0.000 1.434 96 N HN 0.400 nan 8.380 nan 0.000 0.529 110 G N 1.432 110.239 108.800 0.012 0.000 3.394 110 G HA2 0.135 4.095 3.960 -0.000 0.000 0.153 110 G HA3 0.135 4.095 3.960 -0.000 0.000 0.153 110 G C 0.168 175.074 174.900 0.009 0.000 1.355 110 G CA -0.178 44.927 45.100 0.008 0.000 1.281 110 G HN 0.389 nan 8.290 nan 0.000 0.738 111 M N 1.503 121.108 119.600 0.008 0.000 2.383 111 M HA 0.380 4.860 4.480 -0.000 0.000 0.247 111 M C 0.915 177.225 176.300 0.017 0.000 1.117 111 M CA -0.270 55.036 55.300 0.010 0.000 0.995 111 M CB -0.191 32.412 32.600 0.005 0.000 1.480 111 M HN 0.330 nan 8.290 nan 0.000 0.485 112 R N 0.786 121.297 120.500 0.018 0.000 2.441 112 R HA 0.427 4.767 4.340 -0.000 0.000 0.284 112 R C 0.375 176.694 176.300 0.031 0.000 1.070 112 R CA 0.634 56.747 56.100 0.021 0.000 1.047 112 R CB 0.572 30.882 30.300 0.017 0.000 1.016 112 R HN 0.250 nan 8.270 nan 0.000 0.477 113 A N 4.659 127.502 122.820 0.037 0.000 2.261 113 A HA -0.111 4.208 4.320 -0.000 0.000 0.282 113 A C -1.513 176.116 177.584 0.075 0.000 1.403 113 A CA 0.535 52.605 52.037 0.055 0.000 0.753 113 A CB -1.040 17.987 19.000 0.045 0.000 1.125 113 A HN 0.872 nan 8.150 nan 0.000 0.358 114 P HA 0.059 nan 4.420 nan 0.000 0.245 114 P C 0.398 177.752 177.300 0.090 0.000 1.206 114 P CA -0.036 63.104 63.100 0.066 0.000 0.781 114 P CB -0.007 31.716 31.700 0.038 0.000 0.994 115 F N 2.645 122.590 119.950 -0.009 0.000 2.539 115 F HA 0.247 4.774 4.527 -0.000 0.000 0.393 115 F C 1.282 177.083 175.800 0.001 0.000 1.032 115 F CA 0.111 58.102 58.000 -0.016 0.000 1.120 115 F CB -0.000 38.990 39.000 -0.015 0.000 1.014 115 F HN -0.078 nan 8.300 nan 0.000 0.546 116 G N 5.812 114.425 108.800 -0.313 0.000 2.716 116 G HA2 0.197 4.157 3.960 -0.000 0.000 0.251 116 G HA3 0.197 4.157 3.960 -0.000 0.000 0.251 116 G C -0.925 173.924 174.900 -0.086 0.000 1.224 116 G CA -0.786 44.216 45.100 -0.163 0.000 0.891 116 G HN 0.818 nan 8.290 nan 0.000 0.561 117 K N 0.239 120.639 120.400 -0.001 0.000 2.182 117 K HA 0.471 4.791 4.320 -0.000 0.000 0.262 117 K C -2.932 173.694 176.600 0.044 0.000 0.957 117 K CA -1.804 54.517 56.287 0.055 0.000 0.842 117 K CB 2.070 34.607 32.500 0.061 0.000 1.099 117 K HN 0.064 nan 8.250 nan 0.000 0.438 118 P HA -0.170 nan 4.420 nan 0.000 0.260 118 P C 0.307 177.618 177.300 0.018 0.000 1.172 118 P CA -0.034 63.097 63.100 0.051 0.000 0.760 118 P CB 0.537 32.272 31.700 0.058 0.000 0.773 119 V N 1.148 121.056 119.914 -0.010 0.000 3.497 119 V HA 0.632 4.752 4.120 -0.000 0.000 0.272 119 V C 0.601 176.660 176.094 -0.058 0.000 1.474 119 V CA 0.831 63.118 62.300 -0.022 0.000 1.025 119 V CB 0.209 32.027 31.823 -0.008 0.000 0.820 119 V HN 0.645 nan 8.190 nan 0.000 0.437 120 G N 0.402 109.140 108.800 -0.104 0.000 2.341 120 G HA2 0.562 4.522 3.960 -0.000 0.000 0.299 120 G HA3 0.562 4.522 3.960 -0.000 0.000 0.299 120 G C -0.829 173.966 174.900 -0.175 0.000 1.274 120 G CA 0.301 45.318 45.100 -0.138 0.000 0.853 120 G HN 0.829 nan 8.290 nan 0.000 0.493 121 T N -2.749 111.674 114.554 -0.218 0.000 2.883 121 T HA 0.966 5.316 4.350 -0.000 0.000 0.296 121 T C -0.379 174.318 174.700 -0.005 0.000 1.117 121 T CA 0.044 62.066 62.100 -0.130 0.000 1.006 121 T CB 1.798 70.550 68.868 -0.194 0.000 1.191 121 T HN 2.342 nan 8.240 nan 0.000 0.508 122 A N 0.325 123.185 122.820 0.067 0.000 2.606 122 A HA 0.935 5.255 4.320 -0.000 0.000 0.293 122 A C -0.973 176.683 177.584 0.120 0.000 1.082 122 A CA -0.747 51.351 52.037 0.100 0.000 0.685 122 A CB 1.182 20.252 19.000 0.116 0.000 1.284 122 A HN 1.715 nan 8.150 nan 0.000 0.408 123 A N 1.020 123.885 122.820 0.075 0.000 2.288 123 A HA 0.694 5.014 4.320 -0.000 0.000 0.320 123 A C -0.086 177.533 177.584 0.059 0.000 1.217 123 A CA -0.561 51.520 52.037 0.072 0.000 0.840 123 A CB 0.442 19.449 19.000 0.011 0.000 1.179 123 A HN 0.702 nan 8.150 nan 0.000 0.504 124 R N 1.764 122.314 120.500 0.084 0.000 2.216 124 R HA 0.442 4.782 4.340 -0.000 0.000 0.332 124 R C -1.018 175.310 176.300 0.046 0.000 1.056 124 R CA -0.142 55.977 56.100 0.032 0.000 0.901 124 R CB 1.008 31.323 30.300 0.024 0.000 1.039 124 R HN 0.486 nan 8.270 nan 0.000 0.456 125 V N 3.575 123.479 119.914 -0.017 0.000 2.459 125 V HA 0.208 4.328 4.120 -0.000 0.000 0.295 125 V C -0.324 175.731 176.094 -0.065 0.000 1.029 125 V CA -0.925 61.370 62.300 -0.009 0.000 0.874 125 V CB 1.595 33.388 31.823 -0.050 0.000 0.985 125 V HN 0.701 nan 8.190 nan 0.000 0.438 126 H N 1.797 120.844 119.070 -0.037 0.000 2.487 126 H HA 0.543 5.099 4.556 -0.000 0.000 0.333 126 H C 0.833 176.140 175.328 -0.035 0.000 1.114 126 H CA 0.761 56.789 56.048 -0.032 0.000 1.310 126 H CB 1.424 31.169 29.762 -0.029 0.000 1.462 126 H HN 0.922 nan 8.280 nan 0.000 0.516 127 G N 1.248 110.052 108.800 0.006 0.000 2.287 127 G HA2 0.251 4.211 3.960 -0.000 0.000 0.235 127 G HA3 0.251 4.211 3.960 -0.000 0.000 0.235 127 G C 0.719 175.640 174.900 0.034 0.000 1.258 127 G CA 0.402 45.506 45.100 0.007 0.000 0.884 127 G HN 1.085 nan 8.290 nan 0.000 0.518 128 A N 1.700 124.529 122.820 0.015 0.000 3.528 128 A HA -0.191 4.129 4.320 -0.000 0.000 0.246 128 A C 0.866 178.460 177.584 0.016 0.000 1.115 128 A CA 0.916 52.966 52.037 0.022 0.000 1.486 128 A CB -2.196 16.823 19.000 0.031 0.000 1.018 128 A HN 0.791 nan 8.150 nan 0.000 0.877 129 N N 1.029 119.719 118.700 -0.016 0.000 2.483 129 N HA 0.430 5.170 4.740 -0.000 0.000 0.269 129 N C -0.225 175.233 175.510 -0.087 0.000 1.209 129 N CA 0.019 53.006 53.050 -0.104 0.000 0.969 129 N CB 0.191 38.614 38.487 -0.105 0.000 1.173 129 N HN 0.713 nan 8.380 nan 0.000 0.475 130 H N 0.515 119.549 119.070 -0.059 0.000 2.467 130 H HA 0.208 4.764 4.556 -0.000 0.000 0.326 130 H C 0.644 175.879 175.328 -0.154 0.000 1.094 130 H CA -0.541 55.437 56.048 -0.117 0.000 1.253 130 H CB 1.773 31.467 29.762 -0.114 0.000 1.439 130 H HN 0.592 nan 8.280 nan 0.000 0.479 131 I N 1.597 122.080 120.570 -0.145 0.000 2.867 131 I HA 0.136 4.306 4.170 -0.000 0.000 0.265 131 I C -0.521 175.290 176.117 -0.510 0.000 1.162 131 I CA 0.311 61.408 61.300 -0.338 0.000 1.471 131 I CB 0.399 38.148 38.000 -0.417 0.000 1.123 131 I HN 0.262 nan 8.210 nan 0.000 0.440 132 F N 1.161 120.915 119.950 -0.327 0.000 2.577 132 F HA 0.560 5.087 4.527 -0.000 0.000 0.318 132 F C -0.419 175.156 175.800 -0.376 0.000 1.065 132 F CA -0.945 56.795 58.000 -0.432 0.000 0.929 132 F CB 2.026 40.629 39.000 -0.662 0.000 1.237 132 F HN -0.319 nan 8.300 nan 0.000 0.468 133 I N 2.155 122.752 120.570 0.045 0.000 2.610 133 I HA 0.536 4.706 4.170 -0.000 0.000 0.289 133 I C -0.802 175.320 176.117 0.008 0.000 1.163 133 I CA -0.680 60.560 61.300 -0.099 0.000 1.044 133 I CB 1.308 39.075 38.000 -0.389 0.000 1.251 133 I HN 0.641 nan 8.210 nan 0.000 0.424 134 A N 6.365 129.243 122.820 0.097 0.000 2.380 134 A HA 0.886 5.206 4.320 -0.000 0.000 0.315 134 A C -1.795 175.578 177.584 -0.353 0.000 1.101 134 A CA -0.553 51.559 52.037 0.124 0.000 0.771 134 A CB 1.831 20.867 19.000 0.060 0.000 1.287 134 A HN 0.670 nan 8.150 nan 0.000 0.436 135 W N 1.754 123.031 121.300 -0.038 0.000 2.554 135 W HA 0.557 5.217 4.660 -0.000 0.000 0.324 135 W C -1.006 175.226 176.519 -0.480 0.000 1.018 135 W CA -0.486 56.692 57.345 -0.279 0.000 1.243 135 W CB 1.812 30.998 29.460 -0.457 0.000 1.345 135 W HN 0.597 nan 8.180 nan 0.000 0.441 136 V N 4.991 124.915 119.914 0.016 0.000 3.007 136 V HA 0.449 4.569 4.120 -0.000 0.000 0.311 136 V C -0.286 175.983 176.094 0.291 0.000 1.120 136 V CA -0.838 61.543 62.300 0.134 0.000 0.980 136 V CB 2.211 34.027 31.823 -0.012 0.000 1.033 136 V HN 0.457 nan 8.190 nan 0.000 0.429 137 N N 4.074 122.957 118.700 0.305 0.000 2.445 137 N HA 0.361 5.101 4.740 -0.000 0.000 0.264 137 N C -2.673 172.901 175.510 0.106 0.000 1.227 137 N CA -1.399 51.772 53.050 0.201 0.000 0.963 137 N CB 0.556 39.133 38.487 0.151 0.000 1.188 137 N HN 0.431 nan 8.380 nan 0.000 0.491 138 P HA -0.045 nan 4.420 nan 0.000 0.212 138 P C -0.563 176.749 177.300 0.020 0.000 1.069 138 P CA 1.119 64.242 63.100 0.039 0.000 1.331 138 P CB -0.319 31.400 31.700 0.032 0.000 1.513 139 D N 1.789 122.192 120.400 0.005 0.000 3.888 139 D HA 0.117 4.757 4.640 -0.000 0.000 0.271 139 D C -2.606 173.653 176.300 -0.069 0.000 1.399 139 D CA -1.014 52.971 54.000 -0.023 0.000 0.775 139 D CB -0.178 40.618 40.800 -0.007 0.000 1.356 139 D HN 0.036 nan 8.370 nan 0.000 0.753 140 P HA 0.208 nan 4.420 nan 0.000 0.252 140 P C 0.293 177.511 177.300 -0.137 0.000 1.694 140 P CA -0.007 63.018 63.100 -0.124 0.000 1.163 140 P CB 0.161 31.808 31.700 -0.088 0.000 1.934 141 N N 0.551 119.144 118.700 -0.178 0.000 2.392 141 N HA -0.053 4.687 4.740 -0.000 0.000 0.177 141 N C 1.702 177.090 175.510 -0.204 0.000 1.066 141 N CA 0.364 53.331 53.050 -0.139 0.000 0.895 141 N CB 0.076 38.446 38.487 -0.195 0.000 0.988 141 N HN 0.154 nan 8.380 nan 0.000 0.457 142 V N 1.319 121.002 119.914 -0.385 0.000 2.392 142 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 142 V C 1.883 177.577 176.094 -0.666 0.000 1.059 142 V CA 1.830 63.724 62.300 -0.677 0.000 1.051 142 V CB -0.285 31.059 31.823 -0.798 0.000 0.658 142 V HN 0.195 nan 8.190 nan 0.000 0.455 143 E N -0.597 119.382 120.200 -0.369 0.000 2.209 143 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 143 E C 2.067 178.597 176.600 -0.118 0.000 0.993 143 E CA 1.435 57.730 56.400 -0.175 0.000 0.819 143 E CB 0.043 29.692 29.700 -0.084 0.000 0.745 143 E HN 0.775 nan 8.360 nan 0.000 0.477 144 E N -0.302 119.802 120.200 -0.160 0.000 2.250 144 E HA 0.047 4.397 4.350 -0.000 0.000 0.192 144 E C 1.584 178.015 176.600 -0.282 0.000 0.986 144 E CA 0.855 57.147 56.400 -0.179 0.000 0.849 144 E CB -0.001 29.616 29.700 -0.138 0.000 0.797 144 E HN 0.214 nan 8.360 nan 0.000 0.482 145 A N -0.011 122.657 122.820 -0.254 0.000 2.067 145 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 145 A C 1.449 178.989 177.584 -0.074 0.000 1.158 145 A CA 1.029 52.929 52.037 -0.229 0.000 0.661 145 A CB -0.725 18.038 19.000 -0.395 0.000 0.801 145 A HN 0.395 nan 8.150 nan 0.000 0.452 146 W N -0.465 120.759 121.300 -0.128 0.000 2.812 146 W HA 0.204 4.863 4.660 -0.000 0.000 0.263 146 W C 2.197 178.665 176.519 -0.085 0.000 1.284 146 W CA 0.031 57.323 57.345 -0.089 0.000 1.430 146 W CB -0.498 28.939 29.460 -0.040 0.000 1.088 146 W HN 0.356 nan 8.180 nan 0.000 0.623 147 R N 1.047 121.606 120.500 0.097 0.000 2.152 147 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 147 R C 1.886 178.178 176.300 -0.014 0.000 1.117 147 R CA 1.086 57.199 56.100 0.022 0.000 0.981 147 R CB -0.001 30.274 30.300 -0.042 0.000 0.870 147 R HN 0.129 nan 8.270 nan 0.000 0.451 148 R N -0.857 119.614 120.500 -0.048 0.000 2.173 148 R HA 0.098 4.438 4.340 -0.000 0.000 0.208 148 R C 2.097 178.396 176.300 -0.002 0.000 1.035 148 R CA 0.747 56.808 56.100 -0.066 0.000 1.004 148 R CB 0.083 30.290 30.300 -0.153 0.000 0.917 148 R HN 0.139 nan 8.270 nan 0.000 0.462 149 A N 2.504 125.359 122.820 0.058 0.000 1.874 149 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 149 A C 1.908 179.531 177.584 0.065 0.000 1.189 149 A CA 1.092 53.170 52.037 0.068 0.000 0.615 149 A CB -0.215 18.826 19.000 0.068 0.000 0.830 149 A HN 0.156 nan 8.150 nan 0.000 0.443 150 K N -0.742 119.689 120.400 0.052 0.000 2.589 150 K HA 0.030 4.350 4.320 -0.000 0.000 0.192 150 K C 1.197 177.808 176.600 0.018 0.000 1.029 150 K CA 0.995 57.300 56.287 0.030 0.000 1.031 150 K CB -0.212 32.297 32.500 0.014 0.000 0.821 150 K HN 0.367 nan 8.250 nan 0.000 0.502 151 M N 1.018 120.627 119.600 0.016 0.000 2.501 151 M HA 0.091 4.571 4.480 -0.000 0.000 0.261 151 M C 0.937 177.240 176.300 0.004 0.000 1.129 151 M CA 1.263 56.565 55.300 0.003 0.000 1.126 151 M CB 0.441 33.036 32.600 -0.009 0.000 1.359 151 M HN 0.011 nan 8.290 nan 0.000 0.471 152 K N -0.157 120.252 120.400 0.015 0.000 2.414 152 K HA 0.266 4.586 4.320 -0.000 0.000 0.204 152 K C -0.598 176.011 176.600 0.016 0.000 1.026 152 K CA -0.123 56.172 56.287 0.013 0.000 1.108 152 K CB 0.744 33.254 32.500 0.016 0.000 0.855 152 K HN 0.223 nan 8.250 nan 0.000 0.517 153 V N -2.879 117.046 119.914 0.017 0.000 2.715 153 V HA 0.285 4.405 4.120 -0.000 0.000 0.310 153 V C 1.292 177.387 176.094 0.001 0.000 1.054 153 V CA -0.874 61.431 62.300 0.009 0.000 0.928 153 V CB 1.591 33.420 31.823 0.010 0.000 1.007 153 V HN -0.042 nan 8.190 nan 0.000 0.437 154 T N 2.335 116.888 114.554 -0.002 0.000 2.565 154 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 154 T C -0.805 173.890 174.700 -0.009 0.000 1.082 154 T CA 2.445 64.543 62.100 -0.004 0.000 1.173 154 T CB -1.440 67.426 68.868 -0.003 0.000 0.864 154 T HN 0.890 nan 8.240 nan 0.000 0.425 155 P HA 0.164 nan 4.420 nan 0.000 0.271 155 P C -0.573 176.717 177.300 -0.015 0.000 1.233 155 P CA 0.210 63.298 63.100 -0.020 0.000 0.789 155 P CB 0.315 31.997 31.700 -0.029 0.000 0.951 156 T N 1.643 116.188 114.554 -0.015 0.000 2.910 156 T HA 0.463 4.813 4.350 -0.000 0.000 0.293 156 T C 0.511 175.203 174.700 -0.013 0.000 1.015 156 T CA 0.022 62.115 62.100 -0.011 0.000 1.094 156 T CB 0.111 68.973 68.868 -0.009 0.000 0.968 156 T HN 0.246 nan 8.240 nan 0.000 0.521 157 I N 2.208 122.772 120.570 -0.010 0.000 2.934 157 I HA 0.409 4.579 4.170 -0.000 0.000 0.306 157 I C -0.353 175.760 176.117 -0.007 0.000 1.110 157 I CA -1.125 60.165 61.300 -0.016 0.000 1.019 157 I CB 2.307 40.291 38.000 -0.028 0.000 1.227 157 I HN 0.430 nan 8.210 nan 0.000 0.434 158 N N 4.512 123.204 118.700 -0.012 0.000 2.446 158 N HA 0.442 5.182 4.740 -0.000 0.000 0.265 158 N C -1.203 174.309 175.510 0.003 0.000 0.975 158 N CA -0.379 52.672 53.050 0.002 0.000 0.928 158 N CB 1.377 39.866 38.487 0.003 0.000 1.160 158 N HN 0.477 nan 8.380 nan 0.000 0.495 159 I N 2.503 123.099 120.570 0.043 0.000 2.291 159 I HA 0.092 4.262 4.170 -0.000 0.000 0.292 159 I C 0.207 176.379 176.117 0.092 0.000 1.064 159 I CA -0.330 61.032 61.300 0.104 0.000 1.269 159 I CB 0.520 38.629 38.000 0.182 0.000 1.418 159 I HN 0.320 nan 8.210 nan 0.000 0.485 160 D N 5.229 125.672 120.400 0.073 0.000 2.217 160 D HA 0.222 4.862 4.640 -0.000 0.000 0.243 160 D C -0.745 175.594 176.300 0.066 0.000 1.054 160 D CA -0.070 53.960 54.000 0.050 0.000 0.838 160 D CB 2.021 42.827 40.800 0.011 0.000 1.162 160 D HN 0.334 nan 8.370 nan 0.000 0.472 161 S N 2.150 117.880 115.700 0.049 0.000 2.475 161 S HA 0.515 4.985 4.470 -0.000 0.000 0.298 161 S C 0.380 174.993 174.600 0.021 0.000 1.119 161 S CA -0.429 57.794 58.200 0.039 0.000 1.085 161 S CB 1.264 64.486 63.200 0.036 0.000 1.028 161 S HN 0.434 nan 8.310 nan 0.000 0.489 162 S N 4.164 119.871 115.700 0.012 0.000 2.885 162 S HA 0.358 4.828 4.470 -0.000 0.000 0.172 162 S C -2.363 172.267 174.600 0.049 0.000 0.703 162 S CA -0.232 57.982 58.200 0.023 0.000 0.820 162 S CB -1.156 62.050 63.200 0.010 0.000 0.766 162 S HN 0.584 nan 8.310 nan 0.000 0.605 163 P HA 0.534 nan 4.420 nan 0.000 0.274 163 P C -1.396 175.952 177.300 0.079 0.000 1.291 163 P CA 0.475 63.629 63.100 0.091 0.000 0.815 163 P CB 0.563 32.345 31.700 0.138 0.000 0.897 164 A N 3.271 126.127 122.820 0.060 0.000 1.794 164 A HA 0.437 4.757 4.320 -0.000 0.000 0.248 164 A C 0.624 178.231 177.584 0.039 0.000 1.467 164 A CA -0.295 51.772 52.037 0.051 0.000 1.390 164 A CB -0.458 18.569 19.000 0.045 0.000 1.000 164 A HN 0.439 nan 8.150 nan 0.000 0.703 165 G N 0.354 109.177 108.800 0.038 0.000 3.591 165 G HA2 0.274 4.234 3.960 -0.000 0.000 0.282 165 G HA3 0.274 4.234 3.960 -0.000 0.000 0.282 165 G C 0.079 174.995 174.900 0.027 0.000 1.238 165 G CA -0.119 44.999 45.100 0.030 0.000 0.993 165 G HN 0.674 nan 8.290 nan 0.000 0.542 166 N N 1.034 119.750 118.700 0.028 0.000 3.131 166 N HA 0.451 5.191 4.740 -0.000 0.000 0.312 166 N C 0.578 176.099 175.510 0.018 0.000 1.433 166 N CA -0.484 52.580 53.050 0.024 0.000 1.141 166 N CB 1.152 39.656 38.487 0.028 0.000 1.431 166 N HN 0.279 nan 8.380 nan 0.000 0.523 167 A N 0.000 122.830 122.820 0.016 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 52.045 52.037 0.013 0.000 0.836 167 A CB 0.000 19.008 19.000 0.013 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486