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 2ab6_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMTLGYWNIR GLAHSIRLLL EYTDSSYEEK KYTMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGTHKIT QSNAILRYIA RKHNLCGESE KEQIREDILE DATA SEQUENCE NQFMDSRMQL AKLCYDPDFE KLKPEYLQAL PEMLKLYSQF LGKQPWFLGD DATA SEQUENCE KITFVDFIAY DVLERNQVFE PSCLDAFPNL KDFISRFEGL EKISAYMKSS DATA SEQUENCE RFLPRPVFTK MAVWGNK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.361 177.300 0.102 0.000 1.155 1 P CA 0.000 63.144 63.100 0.073 0.000 0.800 1 P CB 0.000 31.726 31.700 0.043 0.000 0.726 2 M N 0.686 120.370 119.600 0.141 0.000 2.252 2 M HA 0.249 4.736 4.480 0.011 0.000 0.321 2 M C -0.110 176.293 176.300 0.172 0.000 1.070 2 M CA 0.864 56.261 55.300 0.162 0.000 1.143 2 M CB 0.172 32.882 32.600 0.183 0.000 1.498 2 M HN 0.277 nan 8.290 nan 0.000 0.445 3 T N 3.273 117.925 114.554 0.163 0.000 2.792 3 T HA 0.545 4.902 4.350 0.011 0.000 0.280 3 T C -0.903 173.873 174.700 0.126 0.000 0.990 3 T CA -0.673 61.525 62.100 0.163 0.000 0.960 3 T CB 1.213 70.194 68.868 0.188 0.000 0.939 3 T HN 0.450 nan 8.240 nan 0.000 0.439 4 L N 3.736 125.007 121.223 0.081 0.000 2.276 4 L HA 0.734 5.081 4.340 0.011 0.000 0.286 4 L C 0.279 177.019 176.870 -0.217 0.000 1.024 4 L CA -0.043 54.759 54.840 -0.064 0.000 0.826 4 L CB 0.525 42.575 42.059 -0.014 0.000 1.211 4 L HN 0.731 nan 8.230 nan 0.000 0.422 5 G N 3.738 112.112 108.800 -0.710 0.000 2.322 5 G HA2 0.497 4.464 3.960 0.011 0.000 0.309 5 G HA3 0.497 4.464 3.960 0.011 0.000 0.309 5 G C -1.791 172.820 174.900 -0.482 0.000 1.121 5 G CA -0.141 44.445 45.100 -0.857 0.000 0.886 5 G HN 0.576 nan 8.290 nan 0.000 0.447 6 Y N 0.659 120.773 120.300 -0.310 0.000 2.713 6 Y HA 0.454 5.010 4.550 0.010 0.000 0.335 6 Y C -0.921 174.897 175.900 -0.138 0.000 1.222 6 Y CA -2.086 55.830 58.100 -0.307 0.000 1.061 6 Y CB 0.771 39.136 38.460 -0.159 0.000 1.314 6 Y HN 0.674 nan 8.280 nan 0.000 0.453 7 W N 2.208 123.065 121.300 -0.739 0.000 2.160 7 W HA 0.076 4.742 4.660 0.011 0.000 0.352 7 W C 1.001 177.421 176.519 -0.164 0.000 1.288 7 W CA 0.179 57.248 57.345 -0.460 0.000 1.279 7 W CB 0.349 29.410 29.460 -0.665 0.000 1.181 7 W HN 0.525 nan 8.180 nan 0.000 0.593 8 N N 3.029 121.876 118.700 0.245 0.000 2.906 8 N HA 0.082 4.829 4.740 0.011 0.000 0.282 8 N C -0.826 174.757 175.510 0.123 0.000 1.293 8 N CA 0.054 53.200 53.050 0.161 0.000 1.059 8 N CB -0.910 37.654 38.487 0.128 0.000 1.388 8 N HN 0.362 nan 8.380 nan 0.000 0.533 9 I N -4.366 116.304 120.570 0.167 0.000 3.206 9 I HA 0.510 4.687 4.170 0.011 0.000 0.313 9 I C 1.395 177.622 176.117 0.185 0.000 1.103 9 I CA -1.223 60.150 61.300 0.121 0.000 0.985 9 I CB 1.725 39.774 38.000 0.083 0.000 1.240 9 I HN -0.225 nan 8.210 nan 0.000 0.464 10 R N 1.621 122.143 120.500 0.036 0.000 2.096 10 R HA 0.020 4.367 4.340 0.011 0.000 0.229 10 R C 1.474 177.829 176.300 0.092 0.000 1.134 10 R CA 2.277 58.357 56.100 -0.033 0.000 0.917 10 R CB -1.065 29.061 30.300 -0.290 0.000 0.832 10 R HN 1.104 nan 8.270 nan 0.000 0.430 11 G N 0.345 109.195 108.800 0.084 0.000 2.684 11 G HA2 -0.371 3.596 3.960 0.011 0.000 0.342 11 G HA3 -0.371 3.596 3.960 0.011 0.000 0.342 11 G C 0.628 175.559 174.900 0.051 0.000 1.316 11 G CA 0.833 46.049 45.100 0.193 0.000 0.994 11 G HN 0.411 nan 8.290 nan 0.000 0.541 12 L N 1.602 122.781 121.223 -0.073 0.000 2.607 12 L HA 0.437 4.784 4.340 0.011 0.000 0.228 12 L C 2.753 179.410 176.870 -0.356 0.000 1.123 12 L CA 0.787 55.517 54.840 -0.185 0.000 0.890 12 L CB 0.054 42.026 42.059 -0.145 0.000 1.103 12 L HN 0.630 nan 8.230 nan 0.000 0.468 13 A N -1.611 120.916 122.820 -0.489 0.000 2.220 13 A HA -0.090 4.236 4.320 0.011 0.000 0.211 13 A C 1.870 179.431 177.584 -0.039 0.000 1.176 13 A CA 0.241 52.065 52.037 -0.356 0.000 0.834 13 A CB -0.343 18.405 19.000 -0.420 0.000 0.868 13 A HN 0.349 nan 8.150 nan 0.000 0.488 14 H N 0.773 119.807 119.070 -0.059 0.000 2.319 14 H HA -0.098 4.464 4.556 0.010 0.000 0.297 14 H C 2.238 177.646 175.328 0.134 0.000 1.097 14 H CA 2.249 58.339 56.048 0.070 0.000 1.285 14 H CB -0.041 29.762 29.762 0.068 0.000 1.368 14 H HN 0.398 nan 8.280 nan 0.000 0.495 15 S N -0.527 115.244 115.700 0.119 0.000 2.383 15 S HA -0.062 4.414 4.470 0.011 0.000 0.227 15 S C 2.361 176.995 174.600 0.056 0.000 1.026 15 S CA 1.149 59.430 58.200 0.135 0.000 0.981 15 S CB -0.113 63.163 63.200 0.127 0.000 0.818 15 S HN 0.366 nan 8.310 nan 0.000 0.472 16 I N 1.261 121.806 120.570 -0.042 0.000 2.179 16 I HA -0.199 3.977 4.170 0.011 0.000 0.242 16 I C 2.651 178.642 176.117 -0.210 0.000 1.088 16 I CA 1.236 62.451 61.300 -0.142 0.000 1.357 16 I CB -0.334 37.568 38.000 -0.163 0.000 1.051 16 I HN 0.140 nan 8.210 nan 0.000 0.409 17 R N 0.667 121.077 120.500 -0.149 0.000 2.091 17 R HA -0.131 4.215 4.340 0.011 0.000 0.238 17 R C 2.329 178.472 176.300 -0.262 0.000 1.136 17 R CA 1.400 57.384 56.100 -0.194 0.000 0.959 17 R CB -0.380 29.964 30.300 0.072 0.000 0.856 17 R HN 0.322 nan 8.270 nan 0.000 0.437 18 L N -0.056 121.125 121.223 -0.070 0.000 2.109 18 L HA -0.149 4.198 4.340 0.011 0.000 0.207 18 L C 2.254 179.170 176.870 0.077 0.000 1.086 18 L CA 0.512 55.389 54.840 0.061 0.000 0.760 18 L CB -0.325 41.948 42.059 0.356 0.000 0.910 18 L HN 0.179 nan 8.230 nan 0.000 0.437 19 L N -0.211 120.930 121.223 -0.137 0.000 2.046 19 L HA -0.188 4.159 4.340 0.011 0.000 0.208 19 L C 2.315 178.954 176.870 -0.386 0.000 1.077 19 L CA 1.688 56.170 54.840 -0.597 0.000 0.747 19 L CB -0.376 41.229 42.059 -0.755 0.000 0.896 19 L HN 0.095 nan 8.230 nan 0.000 0.432 20 L N -0.752 120.234 121.223 -0.395 0.000 2.042 20 L HA -0.204 4.142 4.340 0.011 0.000 0.210 20 L C 2.640 179.337 176.870 -0.287 0.000 1.076 20 L CA 1.215 55.792 54.840 -0.438 0.000 0.749 20 L CB -0.684 40.856 42.059 -0.864 0.000 0.893 20 L HN 0.324 nan 8.230 nan 0.000 0.432 21 E N -0.656 119.379 120.200 -0.276 0.000 2.028 21 E HA -0.244 4.113 4.350 0.011 0.000 0.191 21 E C 2.039 178.569 176.600 -0.116 0.000 0.988 21 E CA 1.293 57.578 56.400 -0.193 0.000 0.799 21 E CB -0.502 28.922 29.700 -0.460 0.000 0.755 21 E HN 0.427 nan 8.360 nan 0.000 0.447 22 Y N 2.400 122.593 120.300 -0.178 0.000 2.069 22 Y HA -0.275 4.281 4.550 0.010 0.000 0.278 22 Y C 2.461 178.239 175.900 -0.203 0.000 1.175 22 Y CA 2.648 60.667 58.100 -0.136 0.000 1.134 22 Y CB -0.617 37.859 38.460 0.027 0.000 0.965 22 Y HN 0.100 nan 8.280 nan 0.000 0.498 23 T N -2.868 111.504 114.554 -0.305 0.000 3.160 23 T HA 0.025 4.382 4.350 0.011 0.000 0.257 23 T C 0.572 175.005 174.700 -0.445 0.000 1.147 23 T CA 0.754 62.520 62.100 -0.557 0.000 1.064 23 T CB -0.468 67.842 68.868 -0.930 0.000 0.949 23 T HN 0.429 nan 8.240 nan 0.000 0.526 24 D N 0.472 120.706 120.400 -0.277 0.000 2.800 24 D HA -0.137 4.509 4.640 0.011 0.000 0.232 24 D C -0.598 175.658 176.300 -0.074 0.000 1.137 24 D CA 0.335 54.246 54.000 -0.148 0.000 0.718 24 D CB -1.663 39.052 40.800 -0.140 0.000 1.084 24 D HN 0.489 nan 8.370 nan 0.000 0.432 25 S N -0.270 115.389 115.700 -0.068 0.000 2.548 25 S HA 0.302 4.778 4.470 0.011 0.000 0.277 25 S C 0.235 174.928 174.600 0.155 0.000 1.315 25 S CA -0.299 57.919 58.200 0.031 0.000 1.050 25 S CB 1.598 64.784 63.200 -0.022 0.000 0.918 25 S HN 0.262 nan 8.310 nan 0.000 0.497 26 S N 3.500 119.277 115.700 0.128 0.000 2.414 26 S HA 0.413 4.889 4.470 0.011 0.000 0.290 26 S C -0.884 173.827 174.600 0.186 0.000 1.160 26 S CA -0.464 57.803 58.200 0.112 0.000 1.069 26 S CB -0.690 62.550 63.200 0.068 0.000 1.012 26 S HN 0.593 nan 8.310 nan 0.000 0.510 27 Y N 2.071 122.374 120.300 0.006 0.000 2.552 27 Y HA 0.720 5.276 4.550 0.010 0.000 0.337 27 Y C -1.098 174.811 175.900 0.014 0.000 1.094 27 Y CA -1.200 56.908 58.100 0.012 0.000 1.028 27 Y CB 0.745 39.205 38.460 -0.000 0.000 1.321 27 Y HN 0.603 nan 8.280 nan 0.000 0.456 28 E N 1.621 121.794 120.200 -0.046 0.000 2.392 28 E HA 0.544 4.900 4.350 0.011 0.000 0.269 28 E C -1.562 175.079 176.600 0.068 0.000 0.924 28 E CA -1.231 55.093 56.400 -0.127 0.000 0.784 28 E CB 2.816 32.468 29.700 -0.079 0.000 1.292 28 E HN 0.677 nan 8.360 nan 0.000 0.447 29 E N 1.045 121.269 120.200 0.040 0.000 2.156 29 E HA 0.191 4.548 4.350 0.011 0.000 0.279 29 E C -0.958 175.644 176.600 0.004 0.000 0.965 29 E CA -1.025 55.422 56.400 0.078 0.000 0.789 29 E CB 1.705 31.475 29.700 0.117 0.000 1.098 29 E HN 0.238 nan 8.360 nan 0.000 0.397 30 K N 3.419 123.800 120.400 -0.032 0.000 2.231 30 K HA 0.116 4.443 4.320 0.011 0.000 0.275 30 K C -0.778 175.676 176.600 -0.244 0.000 1.105 30 K CA -0.141 56.066 56.287 -0.133 0.000 0.931 30 K CB 0.125 32.592 32.500 -0.055 0.000 1.296 30 K HN 0.195 nan 8.250 nan 0.000 0.446 31 K N 3.873 124.141 120.400 -0.220 0.000 2.253 31 K HA 0.189 4.515 4.320 0.011 0.000 0.277 31 K C -0.928 175.540 176.600 -0.220 0.000 1.053 31 K CA -0.602 55.606 56.287 -0.132 0.000 0.892 31 K CB 0.661 33.154 32.500 -0.012 0.000 1.102 31 K HN 0.413 nan 8.250 nan 0.000 0.469 32 Y N 0.859 121.132 120.300 -0.045 0.000 2.308 32 Y HA 0.173 4.729 4.550 0.011 0.000 0.329 32 Y C 0.628 176.689 175.900 0.268 0.000 1.111 32 Y CA -0.348 57.752 58.100 0.000 0.000 1.179 32 Y CB 1.647 39.872 38.460 -0.392 0.000 1.201 32 Y HN 0.396 nan 8.280 nan 0.000 0.483 33 T N 4.877 119.701 114.554 0.449 0.000 2.770 33 T HA 0.309 4.666 4.350 0.011 0.000 0.283 33 T C -0.149 174.812 174.700 0.435 0.000 0.988 33 T CA -0.724 61.612 62.100 0.393 0.000 0.957 33 T CB 0.565 69.553 68.868 0.200 0.000 0.930 33 T HN 0.557 nan 8.240 nan 0.000 0.443 34 M N 3.021 122.756 119.600 0.226 0.000 2.228 34 M HA 0.354 4.841 4.480 0.011 0.000 0.351 34 M C 1.058 177.391 176.300 0.055 0.000 1.233 34 M CA -0.108 55.172 55.300 -0.033 0.000 1.129 34 M CB 0.239 32.548 32.600 -0.483 0.000 1.604 34 M HN 0.827 nan 8.290 nan 0.000 0.457 35 G N 3.760 112.615 108.800 0.091 0.000 2.732 35 G HA2 0.040 4.006 3.960 0.011 0.000 0.244 35 G HA3 0.040 4.006 3.960 0.011 0.000 0.244 35 G C -0.373 174.571 174.900 0.074 0.000 1.226 35 G CA -0.628 44.515 45.100 0.072 0.000 0.860 35 G HN 0.770 nan 8.290 nan 0.000 0.583 36 D N -0.195 120.214 120.400 0.014 0.000 2.411 36 D HA 0.394 5.041 4.640 0.011 0.000 0.251 36 D C 0.871 177.000 176.300 -0.285 0.000 1.201 36 D CA 0.153 54.139 54.000 -0.024 0.000 0.996 36 D CB 1.047 41.823 40.800 -0.040 0.000 1.101 36 D HN 0.532 nan 8.370 nan 0.000 0.504 37 A N 1.412 123.941 122.820 -0.485 0.000 2.520 37 A HA 0.124 4.450 4.320 0.011 0.000 0.235 37 A C -1.092 176.272 177.584 -0.367 0.000 1.065 37 A CA -0.582 50.995 52.037 -0.766 0.000 0.764 37 A CB -0.109 18.639 19.000 -0.419 0.000 1.002 37 A HN 0.445 nan 8.150 nan 0.000 0.502 38 P HA -0.008 nan 4.420 nan 0.000 0.235 38 P C 0.295 177.325 177.300 -0.451 0.000 1.177 38 P CA 0.509 63.375 63.100 -0.391 0.000 0.785 38 P CB 0.267 31.857 31.700 -0.183 0.000 0.885 39 D N 0.421 120.617 120.400 -0.340 0.000 2.092 39 D HA -0.164 4.483 4.640 0.011 0.000 0.193 39 D C 0.353 176.569 176.300 -0.139 0.000 0.994 39 D CA 0.929 54.819 54.000 -0.182 0.000 0.828 39 D CB -0.881 39.862 40.800 -0.094 0.000 0.963 39 D HN 0.231 nan 8.370 nan 0.000 0.450 40 Y N 0.354 120.643 120.300 -0.018 0.000 3.001 40 Y HA -0.274 4.283 4.550 0.011 0.000 0.207 40 Y C 0.017 175.908 175.900 -0.015 0.000 1.231 40 Y CA -0.199 57.876 58.100 -0.043 0.000 1.024 40 Y CB -1.675 36.750 38.460 -0.058 0.000 1.267 40 Y HN 0.008 nan 8.280 nan 0.000 0.501 41 D N 0.748 121.215 120.400 0.111 0.000 2.390 41 D HA 0.180 4.826 4.640 0.011 0.000 0.249 41 D C 0.798 177.207 176.300 0.183 0.000 1.144 41 D CA -0.093 53.978 54.000 0.120 0.000 0.880 41 D CB 0.812 41.664 40.800 0.086 0.000 1.182 41 D HN 0.372 nan 8.370 nan 0.000 0.451 42 R N 1.684 122.325 120.500 0.235 0.000 2.509 42 R HA 0.090 4.437 4.340 0.011 0.000 0.300 42 R C 1.609 178.146 176.300 0.396 0.000 0.985 42 R CA 0.210 56.555 56.100 0.409 0.000 1.092 42 R CB 0.330 30.888 30.300 0.430 0.000 1.237 42 R HN 0.537 nan 8.270 nan 0.000 0.546 43 S N 0.159 116.015 115.700 0.260 0.000 2.423 43 S HA -0.164 4.312 4.470 0.011 0.000 0.231 43 S C 1.765 176.488 174.600 0.204 0.000 1.014 43 S CA 0.546 58.856 58.200 0.184 0.000 0.965 43 S CB -0.007 63.271 63.200 0.130 0.000 0.785 43 S HN 0.300 nan 8.310 nan 0.000 0.495 44 Q N 0.166 120.137 119.800 0.287 0.000 2.062 44 Q HA -0.188 4.159 4.340 0.011 0.000 0.209 44 Q C 1.897 178.154 176.000 0.429 0.000 0.996 44 Q CA 1.988 58.000 55.803 0.347 0.000 0.859 44 Q CB -0.303 28.688 28.738 0.420 0.000 0.920 44 Q HN 0.898 nan 8.270 nan 0.000 0.415 45 W N 0.852 122.216 121.300 0.107 0.000 2.407 45 W HA -0.140 4.527 4.660 0.012 0.000 0.305 45 W C 1.574 178.012 176.519 -0.135 0.000 1.196 45 W CA 0.602 57.754 57.345 -0.322 0.000 1.311 45 W CB -0.190 28.849 29.460 -0.702 0.000 1.135 45 W HN 0.115 nan 8.180 nan 0.000 0.514 46 L N 1.384 122.490 121.223 -0.195 0.000 2.042 46 L HA -0.324 4.022 4.340 0.011 0.000 0.210 46 L C 2.340 179.080 176.870 -0.216 0.000 1.076 46 L CA 1.614 56.265 54.840 -0.315 0.000 0.749 46 L CB -1.186 40.841 42.059 -0.053 0.000 0.893 46 L HN 0.062 nan 8.230 nan 0.000 0.432 47 N N 0.856 119.514 118.700 -0.071 0.000 2.018 47 N HA -0.221 4.526 4.740 0.011 0.000 0.196 47 N C 1.466 176.938 175.510 -0.063 0.000 1.043 47 N CA 1.893 54.928 53.050 -0.025 0.000 0.856 47 N CB -0.303 38.208 38.487 0.039 0.000 1.042 47 N HN 0.569 nan 8.380 nan 0.000 0.423 48 E N 0.242 120.401 120.200 -0.070 0.000 2.444 48 E HA 0.089 4.446 4.350 0.011 0.000 0.191 48 E C 1.360 177.784 176.600 -0.293 0.000 1.041 48 E CA -0.080 56.274 56.400 -0.075 0.000 0.883 48 E CB 0.229 29.972 29.700 0.071 0.000 1.024 48 E HN 0.290 nan 8.360 nan 0.000 0.470 49 K N 1.172 121.159 120.400 -0.688 0.000 2.044 49 K HA -0.167 4.160 4.320 0.011 0.000 0.210 49 K C 0.588 176.658 176.600 -0.883 0.000 1.049 49 K CA 1.469 56.952 56.287 -1.340 0.000 0.927 49 K CB -0.142 31.303 32.500 -1.757 0.000 0.713 49 K HN 0.195 nan 8.250 nan 0.000 0.443 50 F N 0.441 120.179 119.950 -0.354 0.000 2.660 50 F HA 0.228 4.762 4.527 0.011 0.000 0.302 50 F C 1.046 176.749 175.800 -0.162 0.000 1.103 50 F CA 0.104 57.972 58.000 -0.220 0.000 1.340 50 F CB 0.616 39.509 39.000 -0.178 0.000 1.048 50 F HN -0.064 nan 8.300 nan 0.000 0.551 51 K N -0.435 119.926 120.400 -0.064 0.000 2.402 51 K HA 0.278 4.605 4.320 0.011 0.000 0.204 51 K C 1.164 177.723 176.600 -0.068 0.000 1.056 51 K CA 0.142 56.405 56.287 -0.041 0.000 1.069 51 K CB 0.492 32.977 32.500 -0.025 0.000 0.888 51 K HN 0.287 nan 8.250 nan 0.000 0.546 52 L N -0.011 121.135 121.223 -0.128 0.000 2.592 52 L HA 0.195 4.542 4.340 0.011 0.000 0.227 52 L C 0.928 177.719 176.870 -0.133 0.000 1.127 52 L CA 0.231 54.979 54.840 -0.153 0.000 0.884 52 L CB 0.331 42.211 42.059 -0.300 0.000 1.065 52 L HN 0.305 nan 8.230 nan 0.000 0.457 53 G N 0.929 109.666 108.800 -0.104 0.000 2.198 53 G HA2 -0.268 3.699 3.960 0.011 0.000 0.257 53 G HA3 -0.268 3.699 3.960 0.011 0.000 0.257 53 G C 0.015 174.860 174.900 -0.091 0.000 1.042 53 G CA -0.154 44.898 45.100 -0.080 0.000 0.791 53 G HN 0.226 nan 8.290 nan 0.000 0.502 54 L N 0.045 121.198 121.223 -0.117 0.000 2.350 54 L HA 0.383 4.729 4.340 0.011 0.000 0.275 54 L C 1.366 178.176 176.870 -0.099 0.000 1.099 54 L CA -0.927 53.858 54.840 -0.091 0.000 0.808 54 L CB 0.673 42.679 42.059 -0.088 0.000 1.149 54 L HN 0.019 nan 8.230 nan 0.000 0.442 55 D N 1.991 122.331 120.400 -0.100 0.000 2.117 55 D HA -0.115 4.531 4.640 0.011 0.000 0.198 55 D C 0.164 176.157 176.300 -0.511 0.000 0.982 55 D CA 1.973 55.798 54.000 -0.292 0.000 0.828 55 D CB 0.121 40.758 40.800 -0.273 0.000 0.967 55 D HN 0.302 nan 8.370 nan 0.000 0.464 56 F N 0.665 120.617 119.950 0.003 0.000 2.550 56 F HA 0.314 4.848 4.527 0.011 0.000 0.348 56 F C -2.347 173.453 175.800 0.000 0.000 1.219 56 F CA -2.186 55.822 58.000 0.013 0.000 1.203 56 F CB 1.377 40.392 39.000 0.025 0.000 1.436 56 F HN -0.357 nan 8.300 nan 0.000 0.541 57 P HA 0.032 nan 4.420 nan 0.000 0.262 57 P C -0.291 177.129 177.300 0.201 0.000 1.182 57 P CA 0.569 63.669 63.100 -0.001 0.000 0.761 57 P CB 0.486 31.925 31.700 -0.435 0.000 0.795 58 N N 2.142 121.043 118.700 0.336 0.000 3.043 58 N HA 0.336 5.083 4.740 0.011 0.000 0.243 58 N C -1.954 173.527 175.510 -0.048 0.000 1.347 58 N CA -0.497 52.678 53.050 0.208 0.000 0.896 58 N CB 1.036 39.608 38.487 0.142 0.000 1.501 58 N HN 0.084 nan 8.380 nan 0.000 0.504 59 L N 2.523 123.590 121.223 -0.259 0.000 2.305 59 L HA 0.598 4.945 4.340 0.011 0.000 0.284 59 L C -2.016 174.901 176.870 0.078 0.000 1.013 59 L CA -1.461 53.194 54.840 -0.309 0.000 0.819 59 L CB 2.046 43.597 42.059 -0.847 0.000 1.227 59 L HN 0.390 nan 8.230 nan 0.000 0.417 60 P HA 0.315 nan 4.420 nan 0.000 0.281 60 P C -1.739 175.537 177.300 -0.040 0.000 1.264 60 P CA -0.394 62.662 63.100 -0.074 0.000 0.824 60 P CB 1.160 32.697 31.700 -0.270 0.000 1.092 61 Y N -0.424 119.840 120.300 -0.061 0.000 2.545 61 Y HA 0.756 5.313 4.550 0.012 0.000 0.348 61 Y C -1.713 174.178 175.900 -0.015 0.000 1.002 61 Y CA -1.818 56.263 58.100 -0.032 0.000 1.039 61 Y CB 1.095 39.554 38.460 -0.002 0.000 1.271 61 Y HN 0.185 nan 8.280 nan 0.000 0.467 62 L N 4.047 125.382 121.223 0.187 0.000 2.349 62 L HA 0.632 4.979 4.340 0.011 0.000 0.278 62 L C -1.406 175.559 176.870 0.158 0.000 0.996 62 L CA -0.735 54.176 54.840 0.119 0.000 0.825 62 L CB 1.282 43.343 42.059 0.003 0.000 1.243 62 L HN 0.755 nan 8.230 nan 0.000 0.412 63 I N 4.432 125.126 120.570 0.206 0.000 2.330 63 I HA 0.292 4.468 4.170 0.011 0.000 0.289 63 I C -0.613 175.575 176.117 0.118 0.000 1.001 63 I CA -0.156 61.227 61.300 0.138 0.000 1.193 63 I CB 1.287 39.380 38.000 0.155 0.000 1.345 63 I HN 0.502 nan 8.210 nan 0.000 0.461 64 D N 5.885 126.347 120.400 0.104 0.000 2.517 64 D HA 0.388 5.034 4.640 0.011 0.000 0.301 64 D C 0.743 177.140 176.300 0.161 0.000 1.202 64 D CA 0.509 54.611 54.000 0.170 0.000 0.910 64 D CB 0.543 41.508 40.800 0.274 0.000 1.021 64 D HN 0.757 nan 8.370 nan 0.000 0.499 65 G N 2.127 110.979 108.800 0.087 0.000 2.675 65 G HA2 -0.441 3.526 3.960 0.011 0.000 0.312 65 G HA3 -0.441 3.526 3.960 0.011 0.000 0.312 65 G C 1.313 176.190 174.900 -0.039 0.000 1.186 65 G CA 0.827 45.946 45.100 0.033 0.000 0.965 65 G HN 0.417 nan 8.290 nan 0.000 0.548 66 T N 1.383 115.847 114.554 -0.150 0.000 2.904 66 T HA 0.121 4.478 4.350 0.011 0.000 0.267 66 T C 0.939 175.451 174.700 -0.312 0.000 1.059 66 T CA 1.796 63.726 62.100 -0.284 0.000 1.137 66 T CB -0.196 68.403 68.868 -0.449 0.000 0.879 66 T HN 0.702 nan 8.240 nan 0.000 0.467 67 H N 1.349 120.404 119.070 -0.025 0.000 2.620 67 H HA 0.517 5.080 4.556 0.011 0.000 0.313 67 H C -0.329 174.929 175.328 -0.117 0.000 1.075 67 H CA -0.208 55.781 56.048 -0.099 0.000 1.397 67 H CB 0.557 30.202 29.762 -0.195 0.000 1.446 67 H HN 0.062 nan 8.280 nan 0.000 0.493 68 K N 3.616 124.012 120.400 -0.006 0.000 2.450 68 K HA 0.479 4.806 4.320 0.011 0.000 0.257 68 K C -1.040 175.546 176.600 -0.023 0.000 0.953 68 K CA -0.244 56.033 56.287 -0.017 0.000 0.844 68 K CB 1.644 34.127 32.500 -0.029 0.000 1.103 68 K HN 0.461 nan 8.250 nan 0.000 0.429 69 I N 2.251 122.805 120.570 -0.025 0.000 2.466 69 I HA 0.321 4.498 4.170 0.011 0.000 0.289 69 I C 0.171 176.316 176.117 0.046 0.000 1.026 69 I CA -0.570 60.708 61.300 -0.037 0.000 1.078 69 I CB 2.184 40.078 38.000 -0.176 0.000 1.249 69 I HN 0.660 nan 8.210 nan 0.000 0.429 70 T N 1.589 116.183 114.554 0.067 0.000 2.919 70 T HA 0.593 4.949 4.350 0.011 0.000 0.282 70 T C -0.736 173.984 174.700 0.033 0.000 1.020 70 T CA -0.679 61.472 62.100 0.085 0.000 0.994 70 T CB 1.528 70.475 68.868 0.132 0.000 1.180 70 T HN 0.492 nan 8.240 nan 0.000 0.566 71 Q N 0.106 119.919 119.800 0.021 0.000 3.021 71 Q HA -0.141 4.206 4.340 0.011 0.000 0.089 71 Q C 1.116 177.101 176.000 -0.026 0.000 1.598 71 Q CA 0.757 56.555 55.803 -0.009 0.000 0.366 71 Q CB -1.427 27.294 28.738 -0.028 0.000 0.605 71 Q HN 1.207 nan 8.270 nan 0.000 0.321 72 S N 1.347 117.029 115.700 -0.031 0.000 2.383 72 S HA -0.139 4.338 4.470 0.011 0.000 0.227 72 S C 1.155 175.729 174.600 -0.043 0.000 1.026 72 S CA 1.336 59.504 58.200 -0.054 0.000 0.981 72 S CB 0.120 63.280 63.200 -0.066 0.000 0.818 72 S HN 0.586 nan 8.310 nan 0.000 0.472 73 N N 2.776 121.465 118.700 -0.019 0.000 2.188 73 N HA 0.100 4.846 4.740 0.011 0.000 0.184 73 N C 2.010 177.464 175.510 -0.094 0.000 1.018 73 N CA 1.447 54.487 53.050 -0.017 0.000 0.858 73 N CB -1.057 37.452 38.487 0.037 0.000 0.989 73 N HN 0.617 nan 8.380 nan 0.000 0.426 74 A N 1.342 124.122 122.820 -0.067 0.000 1.908 74 A HA -0.099 4.227 4.320 0.011 0.000 0.218 74 A C 2.304 179.846 177.584 -0.070 0.000 1.181 74 A CA 1.030 53.025 52.037 -0.070 0.000 0.627 74 A CB -0.700 18.274 19.000 -0.043 0.000 0.818 74 A HN 0.231 nan 8.150 nan 0.000 0.445 75 I N -0.667 119.863 120.570 -0.066 0.000 2.252 75 I HA -0.242 3.934 4.170 0.011 0.000 0.245 75 I C 2.414 178.494 176.117 -0.062 0.000 1.102 75 I CA 1.047 62.320 61.300 -0.044 0.000 1.385 75 I CB -0.367 37.596 38.000 -0.063 0.000 1.064 75 I HN 0.287 nan 8.210 nan 0.000 0.414 76 L N 0.248 121.387 121.223 -0.140 0.000 2.017 76 L HA -0.206 4.141 4.340 0.011 0.000 0.208 76 L C 2.806 179.419 176.870 -0.429 0.000 1.073 76 L CA 1.511 56.216 54.840 -0.224 0.000 0.745 76 L CB -0.483 41.496 42.059 -0.134 0.000 0.894 76 L HN 0.145 nan 8.230 nan 0.000 0.432 77 R N -1.450 118.720 120.500 -0.549 0.000 2.075 77 R HA -0.214 4.132 4.340 0.011 0.000 0.232 77 R C 2.287 178.429 176.300 -0.263 0.000 1.126 77 R CA 1.602 57.338 56.100 -0.605 0.000 0.963 77 R CB -0.551 29.476 30.300 -0.456 0.000 0.858 77 R HN 0.245 nan 8.270 nan 0.000 0.435 78 Y N 1.526 121.676 120.300 -0.249 0.000 2.069 78 Y HA -0.271 4.285 4.550 0.011 0.000 0.278 78 Y C 1.881 177.688 175.900 -0.156 0.000 1.175 78 Y CA 1.776 59.766 58.100 -0.183 0.000 1.134 78 Y CB -0.282 38.086 38.460 -0.153 0.000 0.965 78 Y HN -0.054 nan 8.280 nan 0.000 0.498 79 I N -0.116 120.344 120.570 -0.182 0.000 2.439 79 I HA -0.188 3.989 4.170 0.011 0.000 0.251 79 I C 2.617 178.670 176.117 -0.108 0.000 1.139 79 I CA 0.937 62.130 61.300 -0.179 0.000 1.438 79 I CB -0.669 37.274 38.000 -0.096 0.000 1.085 79 I HN 0.310 nan 8.210 nan 0.000 0.427 80 A N 0.941 123.666 122.820 -0.159 0.000 1.898 80 A HA -0.172 4.155 4.320 0.011 0.000 0.216 80 A C 2.418 179.965 177.584 -0.062 0.000 1.181 80 A CA 1.353 53.343 52.037 -0.077 0.000 0.620 80 A CB -0.490 18.468 19.000 -0.070 0.000 0.819 80 A HN 0.282 nan 8.150 nan 0.000 0.442 81 R N -0.644 119.768 120.500 -0.148 0.000 2.092 81 R HA -0.080 4.267 4.340 0.011 0.000 0.231 81 R C 2.166 178.347 176.300 -0.199 0.000 1.119 81 R CA 1.452 57.465 56.100 -0.145 0.000 0.970 81 R CB -0.211 29.989 30.300 -0.166 0.000 0.864 81 R HN 0.490 nan 8.270 nan 0.000 0.440 82 K N -0.225 119.990 120.400 -0.309 0.000 2.365 82 K HA -0.116 4.210 4.320 0.011 0.000 0.199 82 K C 0.204 176.464 176.600 -0.567 0.000 1.045 82 K CA 1.155 57.160 56.287 -0.471 0.000 0.962 82 K CB 0.187 32.315 32.500 -0.621 0.000 0.759 82 K HN 0.313 nan 8.250 nan 0.000 0.469 83 H N -1.066 117.924 119.070 -0.132 0.000 2.750 83 H HA 0.160 4.723 4.556 0.012 0.000 0.252 83 H C -0.846 174.455 175.328 -0.045 0.000 1.176 83 H CA -0.280 55.715 56.048 -0.088 0.000 0.987 83 H CB 0.244 29.951 29.762 -0.091 0.000 1.810 83 H HN 0.177 nan 8.280 nan 0.000 0.630 84 N N 1.747 120.460 118.700 0.021 0.000 2.688 84 N HA -0.189 4.558 4.740 0.011 0.000 0.258 84 N C -0.900 174.653 175.510 0.071 0.000 1.016 84 N CA 0.175 53.245 53.050 0.033 0.000 0.747 84 N CB -0.682 37.818 38.487 0.022 0.000 0.895 84 N HN 0.458 nan 8.380 nan 0.000 0.543 85 L N 1.203 122.479 121.223 0.088 0.000 2.960 85 L HA 0.389 4.736 4.340 0.011 0.000 0.274 85 L C -0.464 176.513 176.870 0.179 0.000 1.327 85 L CA -0.509 54.400 54.840 0.115 0.000 0.860 85 L CB 0.749 42.871 42.059 0.106 0.000 1.239 85 L HN 0.221 nan 8.230 nan 0.000 0.551 86 C N -0.270 119.123 119.300 0.155 0.000 2.707 86 C HA 0.717 5.183 4.460 0.011 0.000 0.313 86 C C 1.078 176.154 174.990 0.144 0.000 1.209 86 C CA -0.918 58.222 59.018 0.203 0.000 1.635 86 C CB 1.816 29.645 27.740 0.149 0.000 2.206 86 C HN 0.646 nan 8.230 nan 0.000 0.485 87 G N 1.384 110.273 108.800 0.150 0.000 2.340 87 G HA2 0.303 4.269 3.960 0.011 0.000 0.245 87 G HA3 0.303 4.269 3.960 0.011 0.000 0.245 87 G C 0.239 175.196 174.900 0.095 0.000 1.294 87 G CA 0.223 45.391 45.100 0.113 0.000 0.896 87 G HN 0.914 nan 8.290 nan 0.000 0.522 88 E N 0.835 121.082 120.200 0.077 0.000 2.094 88 E HA 0.026 4.382 4.350 0.011 0.000 0.193 88 E C 1.990 178.623 176.600 0.055 0.000 0.950 88 E CA 0.523 56.960 56.400 0.061 0.000 0.842 88 E CB 0.080 29.811 29.700 0.052 0.000 0.816 88 E HN 0.605 nan 8.360 nan 0.000 0.465 89 S N 0.978 116.710 115.700 0.053 0.000 2.596 89 S HA -0.023 4.453 4.470 0.011 0.000 0.260 89 S C 1.145 175.776 174.600 0.052 0.000 1.336 89 S CA -0.319 57.909 58.200 0.047 0.000 0.993 89 S CB 1.340 64.566 63.200 0.043 0.000 0.923 89 S HN 0.074 nan 8.310 nan 0.000 0.567 90 E N 1.140 121.366 120.200 0.045 0.000 2.038 90 E HA -0.144 4.212 4.350 0.011 0.000 0.195 90 E C 1.881 178.513 176.600 0.053 0.000 1.000 90 E CA 1.857 58.285 56.400 0.046 0.000 0.803 90 E CB -0.342 29.381 29.700 0.037 0.000 0.750 90 E HN 0.726 nan 8.360 nan 0.000 0.448 91 K N 0.055 120.485 120.400 0.049 0.000 2.063 91 K HA -0.187 4.140 4.320 0.011 0.000 0.208 91 K C 2.268 178.911 176.600 0.072 0.000 1.048 91 K CA 1.673 57.992 56.287 0.053 0.000 0.928 91 K CB -0.177 32.346 32.500 0.038 0.000 0.713 91 K HN 0.249 nan 8.250 nan 0.000 0.442 92 E N 0.667 120.910 120.200 0.073 0.000 2.077 92 E HA -0.215 4.142 4.350 0.011 0.000 0.193 92 E C 2.214 178.876 176.600 0.103 0.000 0.989 92 E CA 1.186 57.642 56.400 0.092 0.000 0.800 92 E CB 0.047 29.799 29.700 0.086 0.000 0.746 92 E HN 0.304 nan 8.360 nan 0.000 0.452 93 Q N 0.239 120.094 119.800 0.091 0.000 2.079 93 Q HA -0.144 4.203 4.340 0.011 0.000 0.200 93 Q C 2.323 178.380 176.000 0.094 0.000 0.974 93 Q CA 0.991 56.851 55.803 0.096 0.000 0.840 93 Q CB -0.079 28.708 28.738 0.082 0.000 0.898 93 Q HN 0.335 nan 8.270 nan 0.000 0.430 94 I N 0.372 120.994 120.570 0.086 0.000 2.151 94 I HA -0.342 3.834 4.170 0.011 0.000 0.243 94 I C 2.420 178.603 176.117 0.110 0.000 1.080 94 I CA 1.393 62.744 61.300 0.085 0.000 1.339 94 I CB -0.221 37.826 38.000 0.077 0.000 1.039 94 I HN 0.142 nan 8.210 nan 0.000 0.409 95 R N 0.183 120.776 120.500 0.155 0.000 2.092 95 R HA -0.201 4.145 4.340 0.011 0.000 0.231 95 R C 2.255 178.659 176.300 0.173 0.000 1.119 95 R CA 1.506 57.759 56.100 0.256 0.000 0.970 95 R CB -0.253 30.247 30.300 0.333 0.000 0.864 95 R HN 0.424 nan 8.270 nan 0.000 0.440 96 E N 0.635 120.907 120.200 0.120 0.000 2.047 96 E HA -0.190 4.167 4.350 0.011 0.000 0.191 96 E C 1.113 177.746 176.600 0.055 0.000 0.987 96 E CA 1.590 58.021 56.400 0.053 0.000 0.799 96 E CB 0.152 29.897 29.700 0.074 0.000 0.752 96 E HN 0.221 nan 8.360 nan 0.000 0.449 97 D N 0.492 120.942 120.400 0.083 0.000 2.117 97 D HA -0.136 4.511 4.640 0.011 0.000 0.198 97 D C 2.102 178.420 176.300 0.030 0.000 0.982 97 D CA 0.891 54.937 54.000 0.078 0.000 0.828 97 D CB -0.267 40.576 40.800 0.072 0.000 0.967 97 D HN 0.303 nan 8.370 nan 0.000 0.464 98 I N 0.712 121.283 120.570 0.003 0.000 2.118 98 I HA -0.287 3.890 4.170 0.011 0.000 0.241 98 I C 2.504 178.541 176.117 -0.132 0.000 1.070 98 I CA 1.015 62.272 61.300 -0.072 0.000 1.327 98 I CB -0.270 37.670 38.000 -0.099 0.000 1.034 98 I HN -0.017 nan 8.210 nan 0.000 0.405 99 L N 0.334 121.476 121.223 -0.136 0.000 2.027 99 L HA -0.228 4.118 4.340 0.011 0.000 0.206 99 L C 2.696 179.579 176.870 0.022 0.000 1.074 99 L CA 1.688 56.424 54.840 -0.173 0.000 0.745 99 L CB -0.698 41.305 42.059 -0.093 0.000 0.898 99 L HN 0.360 nan 8.230 nan 0.000 0.433 100 E N 0.501 120.739 120.200 0.065 0.000 2.070 100 E HA -0.285 4.072 4.350 0.011 0.000 0.197 100 E C 1.791 178.459 176.600 0.114 0.000 1.004 100 E CA 1.878 58.359 56.400 0.136 0.000 0.805 100 E CB -0.135 29.684 29.700 0.198 0.000 0.744 100 E HN 0.501 nan 8.360 nan 0.000 0.451 101 N N -0.177 118.554 118.700 0.052 0.000 2.300 101 N HA -0.139 4.607 4.740 0.011 0.000 0.179 101 N C 1.902 177.410 175.510 -0.004 0.000 1.016 101 N CA 1.119 54.184 53.050 0.025 0.000 0.876 101 N CB -0.091 38.398 38.487 0.003 0.000 0.979 101 N HN 0.231 nan 8.380 nan 0.000 0.432 102 Q N 0.667 120.427 119.800 -0.068 0.000 2.020 102 Q HA 0.008 4.355 4.340 0.011 0.000 0.198 102 Q C 1.613 177.588 176.000 -0.041 0.000 0.974 102 Q CA 1.343 57.064 55.803 -0.137 0.000 0.829 102 Q CB -0.434 28.113 28.738 -0.319 0.000 0.894 102 Q HN 0.139 nan 8.270 nan 0.000 0.433 103 F N -0.147 119.812 119.950 0.015 0.000 2.154 103 F HA -0.201 4.332 4.527 0.011 0.000 0.301 103 F C 2.174 177.966 175.800 -0.015 0.000 1.087 103 F CA 1.536 59.516 58.000 -0.034 0.000 1.274 103 F CB -0.584 38.311 39.000 -0.176 0.000 1.009 103 F HN 0.263 nan 8.300 nan 0.000 0.485 104 M N 0.207 119.910 119.600 0.173 0.000 2.200 104 M HA -0.133 4.354 4.480 0.011 0.000 0.265 104 M C 1.555 177.903 176.300 0.079 0.000 1.066 104 M CA 1.670 57.035 55.300 0.109 0.000 1.127 104 M CB -0.654 31.995 32.600 0.081 0.000 1.379 104 M HN -0.121 nan 8.290 nan 0.000 0.420 105 D N -0.511 119.923 120.400 0.057 0.000 2.117 105 D HA -0.112 4.535 4.640 0.011 0.000 0.197 105 D C 2.002 178.341 176.300 0.064 0.000 0.987 105 D CA 1.640 55.662 54.000 0.037 0.000 0.829 105 D CB -0.288 40.511 40.800 -0.002 0.000 0.961 105 D HN 0.355 nan 8.370 nan 0.000 0.460 106 S N -0.055 115.705 115.700 0.099 0.000 2.368 106 S HA -0.146 4.331 4.470 0.011 0.000 0.224 106 S C 1.864 176.551 174.600 0.144 0.000 1.029 106 S CA 0.744 59.029 58.200 0.142 0.000 0.988 106 S CB 0.010 63.342 63.200 0.221 0.000 0.838 106 S HN 0.246 nan 8.310 nan 0.000 0.462 107 R N 0.871 121.451 120.500 0.133 0.000 2.083 107 R HA -0.042 4.304 4.340 0.011 0.000 0.237 107 R C 2.265 178.636 176.300 0.118 0.000 1.137 107 R CA 1.581 57.753 56.100 0.121 0.000 0.951 107 R CB -0.296 30.068 30.300 0.105 0.000 0.851 107 R HN 0.376 nan 8.270 nan 0.000 0.434 108 M N 0.232 119.885 119.600 0.088 0.000 2.229 108 M HA -0.157 4.330 4.480 0.011 0.000 0.264 108 M C 2.289 178.608 176.300 0.032 0.000 1.063 108 M CA 1.558 56.890 55.300 0.053 0.000 1.114 108 M CB -0.082 32.537 32.600 0.031 0.000 1.387 108 M HN 0.276 nan 8.290 nan 0.000 0.420 109 Q N 0.130 119.967 119.800 0.061 0.000 2.061 109 Q HA -0.226 4.121 4.340 0.011 0.000 0.204 109 Q C 2.066 178.049 176.000 -0.028 0.000 0.984 109 Q CA 1.354 57.202 55.803 0.074 0.000 0.846 109 Q CB -0.273 28.576 28.738 0.185 0.000 0.902 109 Q HN 0.360 nan 8.270 nan 0.000 0.421 110 L N 0.343 121.540 121.223 -0.044 0.000 2.093 110 L HA -0.091 4.256 4.340 0.011 0.000 0.208 110 L C 2.084 178.837 176.870 -0.195 0.000 1.085 110 L CA 1.914 56.574 54.840 -0.301 0.000 0.755 110 L CB -0.681 41.276 42.059 -0.170 0.000 0.904 110 L HN 0.122 nan 8.230 nan 0.000 0.435 111 A N -0.860 121.937 122.820 -0.038 0.000 1.898 111 A HA -0.216 4.110 4.320 0.011 0.000 0.216 111 A C 2.429 179.926 177.584 -0.145 0.000 1.181 111 A CA 1.695 53.630 52.037 -0.168 0.000 0.620 111 A CB -0.572 18.432 19.000 0.007 0.000 0.819 111 A HN 0.420 nan 8.150 nan 0.000 0.442 112 K N -0.667 119.675 120.400 -0.098 0.000 2.044 112 K HA -0.210 4.117 4.320 0.011 0.000 0.210 112 K C 1.974 178.545 176.600 -0.047 0.000 1.049 112 K CA 1.857 58.105 56.287 -0.065 0.000 0.927 112 K CB -0.364 32.112 32.500 -0.040 0.000 0.713 112 K HN 0.394 nan 8.250 nan 0.000 0.443 113 L N 1.020 122.182 121.223 -0.102 0.000 1.994 113 L HA -0.187 4.160 4.340 0.011 0.000 0.208 113 L C 2.121 179.022 176.870 0.052 0.000 1.071 113 L CA 1.848 56.653 54.840 -0.058 0.000 0.745 113 L CB -0.759 41.145 42.059 -0.259 0.000 0.892 113 L HN 0.224 nan 8.230 nan 0.000 0.431 114 C N -1.084 118.136 119.300 -0.133 0.000 2.472 114 C HA -0.001 4.465 4.460 0.011 0.000 0.278 114 C C 2.127 176.863 174.990 -0.423 0.000 1.447 114 C CA 0.090 58.950 59.018 -0.264 0.000 1.773 114 C CB -1.556 25.985 27.740 -0.332 0.000 1.793 114 C HN 0.604 nan 8.230 nan 0.000 0.544 115 Y N -0.338 119.771 120.300 -0.318 0.000 2.462 115 Y HA 0.178 4.735 4.550 0.011 0.000 0.261 115 Y C 1.098 176.927 175.900 -0.118 0.000 1.146 115 Y CA 0.232 58.185 58.100 -0.245 0.000 1.283 115 Y CB -0.084 38.213 38.460 -0.271 0.000 1.090 115 Y HN 0.226 nan 8.280 nan 0.000 0.526 116 D N 0.889 121.332 120.400 0.071 0.000 2.351 116 D HA 0.036 4.683 4.640 0.011 0.000 0.251 116 D C -1.838 174.521 176.300 0.098 0.000 1.137 116 D CA -1.604 52.445 54.000 0.081 0.000 0.879 116 D CB 1.783 42.633 40.800 0.083 0.000 1.181 116 D HN 0.036 nan 8.370 nan 0.000 0.448 117 P HA -0.104 nan 4.420 nan 0.000 0.216 117 P C 0.268 177.630 177.300 0.103 0.000 1.150 117 P CA 0.990 64.136 63.100 0.076 0.000 0.843 117 P CB 0.273 32.006 31.700 0.056 0.000 0.787 118 D N -1.670 118.786 120.400 0.095 0.000 2.519 118 D HA 0.022 4.668 4.640 0.011 0.000 0.238 118 D C 1.134 177.499 176.300 0.109 0.000 1.192 118 D CA -0.180 53.871 54.000 0.084 0.000 0.835 118 D CB -0.520 40.309 40.800 0.047 0.000 0.975 118 D HN 0.101 nan 8.370 nan 0.000 0.490 119 F N 2.299 122.261 119.950 0.021 0.000 2.087 119 F HA -0.267 4.266 4.527 0.009 0.000 0.299 119 F C 2.038 177.866 175.800 0.046 0.000 1.100 119 F CA 1.608 59.627 58.000 0.031 0.000 1.226 119 F CB 0.270 39.301 39.000 0.051 0.000 0.983 119 F HN -0.096 nan 8.300 nan 0.000 0.479 120 E N 0.638 120.796 120.200 -0.071 0.000 2.077 120 E HA -0.213 4.143 4.350 0.011 0.000 0.193 120 E C 2.220 178.720 176.600 -0.167 0.000 0.989 120 E CA 1.496 57.792 56.400 -0.174 0.000 0.800 120 E CB -0.437 29.269 29.700 0.009 0.000 0.746 120 E HN 0.517 nan 8.360 nan 0.000 0.452 121 K N -0.079 120.273 120.400 -0.081 0.000 2.155 121 K HA -0.050 4.277 4.320 0.011 0.000 0.203 121 K C 1.882 178.440 176.600 -0.071 0.000 1.052 121 K CA 0.428 56.681 56.287 -0.056 0.000 0.948 121 K CB 0.098 32.588 32.500 -0.018 0.000 0.728 121 K HN -0.022 nan 8.250 nan 0.000 0.448 122 L N 1.159 122.327 121.223 -0.092 0.000 2.307 122 L HA 0.020 4.366 4.340 0.011 0.000 0.211 122 L C 2.000 178.819 176.870 -0.086 0.000 1.099 122 L CA 1.323 56.125 54.840 -0.062 0.000 0.816 122 L CB -0.492 41.553 42.059 -0.023 0.000 0.952 122 L HN 0.031 nan 8.230 nan 0.000 0.455 123 K N 0.235 120.493 120.400 -0.237 0.000 2.059 123 K HA -0.209 4.118 4.320 0.011 0.000 0.212 123 K C -0.499 176.097 176.600 -0.008 0.000 1.050 123 K CA 1.912 58.075 56.287 -0.206 0.000 0.927 123 K CB -0.790 31.409 32.500 -0.502 0.000 0.714 123 K HN 0.221 nan 8.250 nan 0.000 0.447 124 P HA -0.150 nan 4.420 nan 0.000 0.215 124 P C 0.397 177.715 177.300 0.030 0.000 1.153 124 P CA 1.511 64.611 63.100 -0.000 0.000 0.853 124 P CB 0.003 31.690 31.700 -0.023 0.000 0.788 125 E N -1.685 118.534 120.200 0.032 0.000 2.106 125 E HA -0.224 4.132 4.350 0.011 0.000 0.192 125 E C 1.984 178.620 176.600 0.060 0.000 0.984 125 E CA 0.903 57.323 56.400 0.034 0.000 0.806 125 E CB -0.862 28.855 29.700 0.029 0.000 0.750 125 E HN 0.327 nan 8.360 nan 0.000 0.458 126 Y N 1.558 121.848 120.300 -0.018 0.000 2.200 126 Y HA -0.130 4.426 4.550 0.010 0.000 0.290 126 Y C 1.868 177.780 175.900 0.020 0.000 1.137 126 Y CA 1.310 59.405 58.100 -0.008 0.000 1.163 126 Y CB -0.045 38.402 38.460 -0.021 0.000 0.988 126 Y HN -0.075 nan 8.280 nan 0.000 0.518 127 L N 0.109 121.402 121.223 0.117 0.000 2.201 127 L HA -0.212 4.134 4.340 0.011 0.000 0.212 127 L C 2.519 179.367 176.870 -0.037 0.000 1.105 127 L CA 0.892 55.754 54.840 0.036 0.000 0.775 127 L CB -0.571 41.552 42.059 0.106 0.000 0.913 127 L HN 0.319 nan 8.230 nan 0.000 0.440 128 Q N 0.033 119.815 119.800 -0.031 0.000 2.050 128 Q HA -0.177 4.170 4.340 0.011 0.000 0.202 128 Q C 2.419 178.379 176.000 -0.066 0.000 0.980 128 Q CA 1.873 57.655 55.803 -0.035 0.000 0.840 128 Q CB -0.167 28.558 28.738 -0.022 0.000 0.898 128 Q HN 0.560 nan 8.270 nan 0.000 0.424 129 A N 0.570 123.320 122.820 -0.117 0.000 2.016 129 A HA -0.099 4.227 4.320 0.011 0.000 0.217 129 A C 2.055 179.523 177.584 -0.193 0.000 1.162 129 A CA 0.513 52.463 52.037 -0.145 0.000 0.662 129 A CB -0.424 18.482 19.000 -0.157 0.000 0.812 129 A HN 0.298 nan 8.150 nan 0.000 0.450 130 L N 0.707 121.765 121.223 -0.275 0.000 1.997 130 L HA -0.116 4.230 4.340 0.011 0.000 0.216 130 L C -0.718 176.109 176.870 -0.073 0.000 1.074 130 L CA 2.640 57.325 54.840 -0.259 0.000 0.763 130 L CB -1.307 40.605 42.059 -0.246 0.000 0.890 130 L HN 0.169 nan 8.230 nan 0.000 0.434 131 P HA -0.171 nan 4.420 nan 0.000 0.216 131 P C 1.524 178.881 177.300 0.095 0.000 1.153 131 P CA 1.307 64.507 63.100 0.166 0.000 0.858 131 P CB -0.041 31.754 31.700 0.158 0.000 0.789 132 E N -0.958 119.242 120.200 0.001 0.000 2.106 132 E HA -0.158 4.198 4.350 0.011 0.000 0.192 132 E C 1.862 178.381 176.600 -0.135 0.000 0.984 132 E CA 0.914 57.286 56.400 -0.048 0.000 0.806 132 E CB -0.670 28.994 29.700 -0.061 0.000 0.750 132 E HN 0.221 nan 8.360 nan 0.000 0.458 133 M N -0.042 119.469 119.600 -0.149 0.000 2.065 133 M HA -0.208 4.278 4.480 0.011 0.000 0.259 133 M C 1.836 178.023 176.300 -0.188 0.000 1.069 133 M CA 1.230 56.418 55.300 -0.187 0.000 1.110 133 M CB -0.033 32.498 32.600 -0.117 0.000 1.328 133 M HN 0.093 nan 8.290 nan 0.000 0.405 134 L N 0.725 121.842 121.223 -0.177 0.000 2.131 134 L HA -0.200 4.146 4.340 0.011 0.000 0.210 134 L C 2.376 178.839 176.870 -0.678 0.000 1.092 134 L CA 1.697 56.328 54.840 -0.349 0.000 0.759 134 L CB -1.489 40.266 42.059 -0.507 0.000 0.903 134 L HN 0.402 nan 8.230 nan 0.000 0.435 135 K N -0.228 119.814 120.400 -0.597 0.000 2.097 135 K HA -0.145 4.181 4.320 0.011 0.000 0.206 135 K C 2.109 178.581 176.600 -0.213 0.000 1.049 135 K CA 1.070 57.125 56.287 -0.387 0.000 0.933 135 K CB 0.048 32.547 32.500 -0.002 0.000 0.717 135 K HN 0.283 nan 8.250 nan 0.000 0.442 136 L N -0.138 120.934 121.223 -0.253 0.000 2.109 136 L HA -0.142 4.205 4.340 0.011 0.000 0.207 136 L C 2.214 178.948 176.870 -0.227 0.000 1.086 136 L CA 0.776 55.463 54.840 -0.255 0.000 0.760 136 L CB -0.438 41.382 42.059 -0.398 0.000 0.910 136 L HN 0.126 nan 8.230 nan 0.000 0.437 137 Y N -0.534 119.675 120.300 -0.152 0.000 2.181 137 Y HA -0.247 4.310 4.550 0.011 0.000 0.288 137 Y C 3.081 179.033 175.900 0.087 0.000 1.146 137 Y CA 1.441 59.518 58.100 -0.038 0.000 1.164 137 Y CB -0.780 37.631 38.460 -0.081 0.000 0.982 137 Y HN 0.119 nan 8.280 nan 0.000 0.515 138 S N -0.478 115.267 115.700 0.074 0.000 2.345 138 S HA -0.237 4.240 4.470 0.011 0.000 0.220 138 S C 2.013 176.655 174.600 0.070 0.000 1.031 138 S CA 1.524 59.749 58.200 0.042 0.000 0.996 138 S CB -0.272 62.910 63.200 -0.030 0.000 0.882 138 S HN 0.541 nan 8.310 nan 0.000 0.445 139 Q N -0.800 119.039 119.800 0.065 0.000 2.096 139 Q HA -0.143 4.203 4.340 0.011 0.000 0.204 139 Q C 1.903 177.954 176.000 0.085 0.000 0.982 139 Q CA 1.969 57.810 55.803 0.063 0.000 0.850 139 Q CB -0.324 28.444 28.738 0.049 0.000 0.901 139 Q HN 0.676 nan 8.270 nan 0.000 0.422 140 F N 0.527 120.477 119.950 -0.000 0.000 2.171 140 F HA -0.205 4.329 4.527 0.010 0.000 0.300 140 F C 1.893 177.702 175.800 0.016 0.000 1.090 140 F CA 0.981 59.001 58.000 0.034 0.000 1.293 140 F CB -0.040 39.015 39.000 0.091 0.000 1.013 140 F HN 0.078 nan 8.300 nan 0.000 0.486 141 L N -0.034 121.234 121.223 0.075 0.000 2.131 141 L HA 0.206 4.552 4.340 0.011 0.000 0.206 141 L C 1.753 178.497 176.870 -0.209 0.000 1.087 141 L CA 1.446 56.134 54.840 -0.253 0.000 0.767 141 L CB -1.081 40.627 42.059 -0.585 0.000 0.917 141 L HN 0.393 nan 8.230 nan 0.000 0.441 142 G N -0.189 108.542 108.800 -0.114 0.000 2.622 142 G HA2 -0.399 3.567 3.960 0.011 0.000 0.307 142 G HA3 -0.399 3.567 3.960 0.011 0.000 0.307 142 G C 0.924 175.767 174.900 -0.095 0.000 1.226 142 G CA 0.510 45.556 45.100 -0.089 0.000 0.997 142 G HN 0.271 nan 8.290 nan 0.000 0.551 143 K N 1.455 121.799 120.400 -0.094 0.000 2.374 143 K HA 0.142 4.468 4.320 0.011 0.000 0.196 143 K C 1.251 177.785 176.600 -0.110 0.000 1.023 143 K CA 0.275 56.511 56.287 -0.085 0.000 1.103 143 K CB 0.427 32.890 32.500 -0.061 0.000 0.848 143 K HN 0.683 nan 8.250 nan 0.000 0.528 144 Q N 1.463 121.183 119.800 -0.134 0.000 2.392 144 Q HA 0.027 4.374 4.340 0.011 0.000 0.262 144 Q C -1.563 174.312 176.000 -0.208 0.000 1.003 144 Q CA -1.349 54.373 55.803 -0.135 0.000 0.888 144 Q CB 0.419 29.090 28.738 -0.113 0.000 1.260 144 Q HN -0.075 nan 8.270 nan 0.000 0.435 145 P HA -0.142 nan 4.420 nan 0.000 0.217 145 P C -0.673 176.150 177.300 -0.794 0.000 1.151 145 P CA 1.341 64.077 63.100 -0.607 0.000 0.828 145 P CB 0.249 31.534 31.700 -0.692 0.000 0.788 146 W N -2.828 118.516 121.300 0.073 0.000 2.902 146 W HA 0.436 5.103 4.660 0.011 0.000 0.346 146 W C 1.007 177.564 176.519 0.062 0.000 1.139 146 W CA -0.976 56.469 57.345 0.167 0.000 1.139 146 W CB 0.165 29.734 29.460 0.182 0.000 1.439 146 W HN -0.317 nan 8.180 nan 0.000 0.558 147 F N 0.715 120.920 119.950 0.425 0.000 2.269 147 F HA -0.107 4.426 4.527 0.010 0.000 0.301 147 F C 1.823 177.763 175.800 0.233 0.000 1.082 147 F CA 1.391 59.556 58.000 0.275 0.000 1.360 147 F CB -0.119 39.045 39.000 0.274 0.000 1.041 147 F HN 0.135 nan 8.300 nan 0.000 0.512 148 L N -1.483 119.962 121.223 0.369 0.000 2.592 148 L HA 0.313 4.659 4.340 0.011 0.000 0.227 148 L C 1.389 178.357 176.870 0.162 0.000 1.127 148 L CA 0.584 55.564 54.840 0.234 0.000 0.884 148 L CB -0.538 41.635 42.059 0.190 0.000 1.065 148 L HN 0.362 nan 8.230 nan 0.000 0.457 149 G N -0.068 108.842 108.800 0.184 0.000 2.055 149 G HA2 -0.218 3.749 3.960 0.011 0.000 0.160 149 G HA3 -0.218 3.749 3.960 0.011 0.000 0.160 149 G C -0.116 174.901 174.900 0.196 0.000 1.087 149 G CA 0.028 45.203 45.100 0.125 0.000 1.269 149 G HN 0.014 nan 8.290 nan 0.000 0.461 150 D N 1.570 122.076 120.400 0.177 0.000 2.162 150 D HA 0.117 4.764 4.640 0.011 0.000 0.203 150 D C 1.248 177.754 176.300 0.344 0.000 0.967 150 D CA 1.545 55.673 54.000 0.212 0.000 0.840 150 D CB 0.013 40.891 40.800 0.130 0.000 0.972 150 D HN 0.681 nan 8.370 nan 0.000 0.482 151 K N 0.536 121.087 120.400 0.252 0.000 2.159 151 K HA 0.430 4.756 4.320 0.011 0.000 0.266 151 K C -0.069 176.534 176.600 0.004 0.000 0.975 151 K CA -0.723 55.648 56.287 0.140 0.000 0.865 151 K CB 2.329 34.880 32.500 0.086 0.000 1.087 151 K HN -0.115 nan 8.250 nan 0.000 0.446 152 I N 3.081 123.402 120.570 -0.415 0.000 2.634 152 I HA 0.043 4.220 4.170 0.011 0.000 0.284 152 I C -0.193 175.799 176.117 -0.208 0.000 1.124 152 I CA 0.464 61.318 61.300 -0.742 0.000 1.417 152 I CB 0.845 37.961 38.000 -1.473 0.000 1.396 152 I HN 1.084 nan 8.210 nan 0.000 0.571 153 T N 2.821 117.345 114.554 -0.051 0.000 2.645 153 T HA 0.303 4.659 4.350 0.011 0.000 0.273 153 T C 0.614 175.422 174.700 0.179 0.000 0.960 153 T CA -0.372 61.773 62.100 0.076 0.000 1.051 153 T CB 0.728 69.635 68.868 0.065 0.000 1.366 153 T HN 0.547 nan 8.240 nan 0.000 0.536 154 F N 1.208 121.226 119.950 0.114 0.000 2.259 154 F HA 0.077 4.611 4.527 0.011 0.000 0.298 154 F C 2.184 178.108 175.800 0.207 0.000 1.088 154 F CA 1.020 59.087 58.000 0.112 0.000 1.358 154 F CB -1.414 37.573 39.000 -0.022 0.000 1.040 154 F HN 0.341 nan 8.300 nan 0.000 0.505 155 V N -0.822 118.691 119.914 -0.669 0.000 2.469 155 V HA -0.262 3.865 4.120 0.011 0.000 0.251 155 V C 1.909 177.932 176.094 -0.117 0.000 1.064 155 V CA 2.206 64.255 62.300 -0.418 0.000 1.066 155 V CB -1.049 30.563 31.823 -0.352 0.000 0.667 155 V HN 0.362 nan 8.190 nan 0.000 0.461 156 D N 0.372 120.846 120.400 0.122 0.000 2.158 156 D HA -0.172 4.475 4.640 0.011 0.000 0.197 156 D C 1.915 178.259 176.300 0.074 0.000 0.995 156 D CA 1.893 56.083 54.000 0.316 0.000 0.846 156 D CB -0.234 40.802 40.800 0.393 0.000 0.941 156 D HN 0.596 nan 8.370 nan 0.000 0.456 157 F N 0.786 120.744 119.950 0.013 0.000 2.259 157 F HA 0.014 4.548 4.527 0.013 0.000 0.298 157 F C 2.414 178.145 175.800 -0.114 0.000 1.088 157 F CA 0.350 58.335 58.000 -0.025 0.000 1.358 157 F CB -0.316 38.722 39.000 0.063 0.000 1.040 157 F HN -0.079 nan 8.300 nan 0.000 0.505 158 I N -0.386 120.177 120.570 -0.012 0.000 2.193 158 I HA -0.237 3.940 4.170 0.011 0.000 0.240 158 I C 2.710 178.430 176.117 -0.661 0.000 1.084 158 I CA 1.024 62.185 61.300 -0.233 0.000 1.365 158 I CB -0.980 36.897 38.000 -0.205 0.000 1.064 158 I HN 0.057 nan 8.210 nan 0.000 0.410 159 A N 0.753 122.921 122.820 -1.086 0.000 1.915 159 A HA -0.342 3.985 4.320 0.011 0.000 0.220 159 A C 2.346 179.562 177.584 -0.614 0.000 1.198 159 A CA 2.434 53.545 52.037 -1.543 0.000 0.647 159 A CB -1.337 16.997 19.000 -1.109 0.000 0.825 159 A HN 0.597 nan 8.150 nan 0.000 0.456 160 Y N 0.680 120.752 120.300 -0.379 0.000 2.133 160 Y HA -0.176 4.379 4.550 0.009 0.000 0.287 160 Y C 2.116 177.875 175.900 -0.235 0.000 1.134 160 Y CA 2.049 59.954 58.100 -0.324 0.000 1.133 160 Y CB -0.547 37.247 38.460 -1.110 0.000 0.987 160 Y HN 0.442 nan 8.280 nan 0.000 0.502 161 D N -0.200 120.035 120.400 -0.274 0.000 2.092 161 D HA -0.225 4.422 4.640 0.011 0.000 0.193 161 D C 2.339 178.498 176.300 -0.235 0.000 0.994 161 D CA 2.243 56.145 54.000 -0.163 0.000 0.828 161 D CB -0.644 40.191 40.800 0.058 0.000 0.963 161 D HN 0.311 nan 8.370 nan 0.000 0.450 162 V N -0.199 119.559 119.914 -0.260 0.000 2.453 162 V HA -0.087 4.039 4.120 0.011 0.000 0.247 162 V C 2.351 178.358 176.094 -0.145 0.000 1.048 162 V CA 1.213 63.413 62.300 -0.166 0.000 1.049 162 V CB -0.446 31.329 31.823 -0.080 0.000 0.672 162 V HN 0.302 nan 8.190 nan 0.000 0.457 163 L N -0.100 120.991 121.223 -0.220 0.000 2.044 163 L HA -0.058 4.289 4.340 0.011 0.000 0.205 163 L C 2.943 179.755 176.870 -0.097 0.000 1.075 163 L CA 2.077 56.846 54.840 -0.118 0.000 0.747 163 L CB -0.785 41.222 42.059 -0.086 0.000 0.903 163 L HN 0.390 nan 8.230 nan 0.000 0.435 164 E N 1.294 121.346 120.200 -0.246 0.000 2.085 164 E HA -0.257 4.100 4.350 0.011 0.000 0.194 164 E C 2.207 178.742 176.600 -0.108 0.000 0.994 164 E CA 1.564 57.816 56.400 -0.247 0.000 0.801 164 E CB 0.046 29.353 29.700 -0.655 0.000 0.743 164 E HN 0.520 nan 8.360 nan 0.000 0.453 165 R N -0.054 120.377 120.500 -0.116 0.000 2.189 165 R HA -0.011 4.335 4.340 0.011 0.000 0.218 165 R C 1.730 178.074 176.300 0.072 0.000 1.074 165 R CA 1.572 57.656 56.100 -0.026 0.000 0.991 165 R CB -0.467 29.785 30.300 -0.079 0.000 0.883 165 R HN 0.049 nan 8.270 nan 0.000 0.457 166 N N 0.818 119.558 118.700 0.066 0.000 2.188 166 N HA -0.179 4.567 4.740 0.011 0.000 0.184 166 N C 1.792 177.409 175.510 0.179 0.000 1.018 166 N CA 1.218 54.356 53.050 0.147 0.000 0.858 166 N CB -0.005 38.562 38.487 0.134 0.000 0.989 166 N HN 0.374 nan 8.380 nan 0.000 0.426 167 Q N 0.693 120.567 119.800 0.122 0.000 2.224 167 Q HA -0.090 4.256 4.340 0.011 0.000 0.203 167 Q C 1.876 177.959 176.000 0.139 0.000 0.970 167 Q CA 0.940 56.817 55.803 0.124 0.000 0.865 167 Q CB 0.170 28.967 28.738 0.099 0.000 0.922 167 Q HN 0.382 nan 8.270 nan 0.000 0.445 168 V N -0.966 119.046 119.914 0.162 0.000 2.871 168 V HA -0.087 4.040 4.120 0.011 0.000 0.256 168 V C 1.676 177.961 176.094 0.318 0.000 1.082 168 V CA 1.137 63.573 62.300 0.228 0.000 1.105 168 V CB -0.542 31.415 31.823 0.222 0.000 0.713 168 V HN 0.427 nan 8.190 nan 0.000 0.473 169 F N 1.830 121.805 119.950 0.042 0.000 2.179 169 F HA 0.287 4.822 4.527 0.013 0.000 0.292 169 F C 1.273 177.021 175.800 -0.086 0.000 1.089 169 F CA 1.385 59.244 58.000 -0.235 0.000 1.295 169 F CB 0.313 39.063 39.000 -0.416 0.000 1.041 169 F HN 0.350 nan 8.300 nan 0.000 0.487 170 E N 0.332 120.586 120.200 0.091 0.000 2.331 170 E HA 0.312 4.668 4.350 0.011 0.000 0.243 170 E C -2.245 174.404 176.600 0.082 0.000 0.925 170 E CA -3.001 53.416 56.400 0.030 0.000 0.760 170 E CB 1.183 30.950 29.700 0.112 0.000 1.254 170 E HN -0.042 nan 8.360 nan 0.000 0.419 171 P HA -0.163 nan 4.420 nan 0.000 0.217 171 P C 0.876 178.222 177.300 0.076 0.000 1.148 171 P CA 1.344 64.490 63.100 0.077 0.000 0.828 171 P CB 0.258 31.996 31.700 0.063 0.000 0.783 172 S N -1.356 114.382 115.700 0.063 0.000 2.603 172 S HA -0.077 4.399 4.470 0.011 0.000 0.220 172 S C 1.895 176.544 174.600 0.082 0.000 0.967 172 S CA 0.520 58.755 58.200 0.059 0.000 0.920 172 S CB -1.876 61.345 63.200 0.035 0.000 0.773 172 S HN 0.388 nan 8.310 nan 0.000 0.529 173 C N -0.177 119.193 119.300 0.116 0.000 2.432 173 C HA 0.248 4.715 4.460 0.011 0.000 0.282 173 C C 1.829 176.966 174.990 0.245 0.000 1.388 173 C CA -0.115 59.000 59.018 0.161 0.000 1.777 173 C CB -1.669 26.172 27.740 0.168 0.000 1.882 173 C HN 0.450 nan 8.230 nan 0.000 0.520 174 L N 1.054 122.408 121.223 0.217 0.000 2.607 174 L HA 0.232 4.579 4.340 0.011 0.000 0.228 174 L C 1.704 178.695 176.870 0.202 0.000 1.123 174 L CA 1.101 56.117 54.840 0.294 0.000 0.890 174 L CB -0.642 41.550 42.059 0.222 0.000 1.103 174 L HN 0.188 nan 8.230 nan 0.000 0.468 175 D N 0.345 120.795 120.400 0.083 0.000 2.144 175 D HA -0.111 4.535 4.640 0.011 0.000 0.199 175 D C 2.132 178.363 176.300 -0.114 0.000 0.984 175 D CA 1.387 55.386 54.000 -0.001 0.000 0.834 175 D CB 0.104 40.896 40.800 -0.013 0.000 0.955 175 D HN 0.270 nan 8.370 nan 0.000 0.465 176 A N -0.484 122.147 122.820 -0.315 0.000 2.239 176 A HA 0.015 4.342 4.320 0.011 0.000 0.209 176 A C 0.068 177.203 177.584 -0.749 0.000 1.171 176 A CA 0.291 51.959 52.037 -0.616 0.000 0.768 176 A CB -0.383 18.074 19.000 -0.905 0.000 0.790 176 A HN 0.097 nan 8.150 nan 0.000 0.478 177 F N -1.124 118.849 119.950 0.039 0.000 2.550 177 F HA 0.357 4.891 4.527 0.011 0.000 0.348 177 F C -2.137 173.692 175.800 0.048 0.000 1.219 177 F CA -2.450 55.578 58.000 0.045 0.000 1.203 177 F CB 1.288 40.327 39.000 0.064 0.000 1.436 177 F HN -0.031 nan 8.300 nan 0.000 0.541 178 P HA -0.158 nan 4.420 nan 0.000 0.217 178 P C 1.234 178.598 177.300 0.107 0.000 1.150 178 P CA 1.592 64.751 63.100 0.097 0.000 0.832 178 P CB 0.082 31.811 31.700 0.049 0.000 0.787 179 N N -0.346 118.417 118.700 0.107 0.000 2.289 179 N HA -0.114 4.633 4.740 0.011 0.000 0.184 179 N C 1.642 177.218 175.510 0.111 0.000 1.016 179 N CA 0.714 53.806 53.050 0.070 0.000 0.872 179 N CB -0.920 37.582 38.487 0.024 0.000 0.973 179 N HN 0.121 nan 8.380 nan 0.000 0.433 180 L N 0.159 121.482 121.223 0.166 0.000 2.131 180 L HA 0.024 4.370 4.340 0.011 0.000 0.206 180 L C 2.569 179.594 176.870 0.259 0.000 1.087 180 L CA 0.879 55.844 54.840 0.208 0.000 0.767 180 L CB -0.279 41.897 42.059 0.195 0.000 0.917 180 L HN 0.184 nan 8.230 nan 0.000 0.441 181 K N 0.129 120.651 120.400 0.204 0.000 2.057 181 K HA -0.170 4.157 4.320 0.011 0.000 0.207 181 K C 1.675 178.361 176.600 0.144 0.000 1.049 181 K CA 1.528 57.917 56.287 0.169 0.000 0.931 181 K CB 0.012 32.588 32.500 0.127 0.000 0.714 181 K HN 0.206 nan 8.250 nan 0.000 0.440 182 D N 0.103 120.571 120.400 0.113 0.000 2.144 182 D HA -0.167 4.480 4.640 0.011 0.000 0.199 182 D C 1.551 177.880 176.300 0.049 0.000 0.984 182 D CA 0.756 54.789 54.000 0.055 0.000 0.834 182 D CB -0.220 40.589 40.800 0.015 0.000 0.955 182 D HN 0.099 nan 8.370 nan 0.000 0.465 183 F N 1.635 121.568 119.950 -0.028 0.000 2.069 183 F HA -0.228 4.305 4.527 0.010 0.000 0.298 183 F C 2.072 177.942 175.800 0.117 0.000 1.113 183 F CA 1.215 59.203 58.000 -0.021 0.000 1.214 183 F CB -0.150 38.865 39.000 0.026 0.000 0.978 183 F HN -0.161 nan 8.300 nan 0.000 0.474 184 I N 0.357 121.062 120.570 0.225 0.000 2.151 184 I HA -0.336 3.840 4.170 0.011 0.000 0.243 184 I C 2.487 178.684 176.117 0.134 0.000 1.080 184 I CA 1.884 63.325 61.300 0.235 0.000 1.339 184 I CB -1.807 36.360 38.000 0.278 0.000 1.039 184 I HN 0.205 nan 8.210 nan 0.000 0.409 185 S N 0.371 116.117 115.700 0.076 0.000 2.356 185 S HA -0.208 4.269 4.470 0.011 0.000 0.223 185 S C 2.071 176.652 174.600 -0.031 0.000 1.032 185 S CA 1.249 59.468 58.200 0.032 0.000 1.005 185 S CB -0.468 62.746 63.200 0.023 0.000 0.867 185 S HN 0.345 nan 8.310 nan 0.000 0.449 186 R N 0.434 120.875 120.500 -0.099 0.000 2.113 186 R HA -0.162 4.185 4.340 0.011 0.000 0.244 186 R C 2.079 178.326 176.300 -0.087 0.000 1.142 186 R CA 1.821 57.825 56.100 -0.160 0.000 0.953 186 R CB -0.498 29.566 30.300 -0.393 0.000 0.860 186 R HN 0.435 nan 8.270 nan 0.000 0.438 187 F N 1.243 121.015 119.950 -0.297 0.000 2.113 187 F HA -0.115 4.418 4.527 0.009 0.000 0.297 187 F C 1.860 177.467 175.800 -0.321 0.000 1.103 187 F CA 1.766 59.560 58.000 -0.344 0.000 1.248 187 F CB -0.019 38.594 39.000 -0.644 0.000 0.999 187 F HN 0.082 nan 8.300 nan 0.000 0.475 188 E N -0.554 119.610 120.200 -0.061 0.000 2.338 188 E HA -0.076 4.281 4.350 0.011 0.000 0.197 188 E C 2.100 178.623 176.600 -0.128 0.000 1.007 188 E CA 0.665 57.012 56.400 -0.088 0.000 0.849 188 E CB -0.392 29.341 29.700 0.055 0.000 0.774 188 E HN 0.536 nan 8.360 nan 0.000 0.506 189 G N 0.534 109.269 108.800 -0.109 0.000 2.985 189 G HA2 0.070 4.036 3.960 0.011 0.000 0.209 189 G HA3 0.070 4.036 3.960 0.011 0.000 0.209 189 G C 0.495 175.341 174.900 -0.090 0.000 1.165 189 G CA -0.316 44.736 45.100 -0.081 0.000 0.776 189 G HN 0.017 nan 8.290 nan 0.000 0.541 190 L N 0.984 122.113 121.223 -0.157 0.000 2.410 190 L HA 0.098 4.444 4.340 0.011 0.000 0.273 190 L C 1.880 178.698 176.870 -0.088 0.000 1.152 190 L CA -0.464 54.306 54.840 -0.116 0.000 0.855 190 L CB 1.118 43.043 42.059 -0.225 0.000 1.129 190 L HN 0.176 nan 8.230 nan 0.000 0.463 191 E N 3.336 123.511 120.200 -0.040 0.000 2.086 191 E HA -0.254 4.102 4.350 0.011 0.000 0.205 191 E C 1.515 178.087 176.600 -0.046 0.000 1.027 191 E CA 1.896 58.271 56.400 -0.042 0.000 0.830 191 E CB 0.269 29.947 29.700 -0.037 0.000 0.751 191 E HN 0.555 nan 8.360 nan 0.000 0.456 192 K N -0.004 120.368 120.400 -0.046 0.000 2.103 192 K HA -0.055 4.272 4.320 0.011 0.000 0.204 192 K C 2.318 178.915 176.600 -0.005 0.000 1.052 192 K CA 0.527 56.793 56.287 -0.034 0.000 0.945 192 K CB -0.101 32.353 32.500 -0.076 0.000 0.722 192 K HN 0.246 nan 8.250 nan 0.000 0.443 193 I N 1.284 121.820 120.570 -0.058 0.000 2.226 193 I HA -0.207 3.970 4.170 0.011 0.000 0.245 193 I C 2.545 178.608 176.117 -0.090 0.000 1.100 193 I CA 1.105 62.339 61.300 -0.110 0.000 1.374 193 I CB -1.129 36.608 38.000 -0.437 0.000 1.057 193 I HN 0.109 nan 8.210 nan 0.000 0.413 194 S N 0.590 116.222 115.700 -0.114 0.000 2.353 194 S HA -0.169 4.308 4.470 0.011 0.000 0.222 194 S C 2.256 176.805 174.600 -0.085 0.000 1.035 194 S CA 1.654 59.789 58.200 -0.109 0.000 1.025 194 S CB -0.211 62.939 63.200 -0.084 0.000 0.902 194 S HN 0.504 nan 8.310 nan 0.000 0.440 195 A N 0.313 123.111 122.820 -0.036 0.000 1.892 195 A HA -0.156 4.171 4.320 0.011 0.000 0.218 195 A C 2.034 179.638 177.584 0.033 0.000 1.188 195 A CA 2.058 54.092 52.037 -0.005 0.000 0.631 195 A CB -1.271 17.736 19.000 0.012 0.000 0.822 195 A HN 0.736 nan 8.150 nan 0.000 0.447 196 Y N 0.045 120.300 120.300 -0.074 0.000 2.128 196 Y HA -0.193 4.365 4.550 0.012 0.000 0.284 196 Y C 2.285 178.106 175.900 -0.132 0.000 1.154 196 Y CA 2.068 60.145 58.100 -0.038 0.000 1.149 196 Y CB -0.434 38.029 38.460 0.004 0.000 0.976 196 Y HN 0.300 nan 8.280 nan 0.000 0.505 197 M N -0.454 118.880 119.600 -0.442 0.000 2.374 197 M HA -0.166 4.320 4.480 0.011 0.000 0.264 197 M C 1.654 177.615 176.300 -0.564 0.000 1.067 197 M CA 1.547 56.204 55.300 -1.071 0.000 1.103 197 M CB -0.078 31.963 32.600 -0.931 0.000 1.402 197 M HN 0.066 nan 8.290 nan 0.000 0.444 198 K N -0.087 120.155 120.400 -0.264 0.000 2.404 198 K HA 0.056 4.382 4.320 0.011 0.000 0.194 198 K C 0.728 177.292 176.600 -0.060 0.000 1.023 198 K CA -0.113 56.102 56.287 -0.119 0.000 1.094 198 K CB 0.355 32.810 32.500 -0.075 0.000 0.841 198 K HN 0.272 nan 8.250 nan 0.000 0.523 199 S N -0.826 114.832 115.700 -0.070 0.000 2.713 199 S HA 0.098 4.574 4.470 0.011 0.000 0.277 199 S C 1.234 175.847 174.600 0.021 0.000 1.168 199 S CA -0.307 57.892 58.200 -0.003 0.000 0.994 199 S CB 1.564 64.794 63.200 0.049 0.000 1.054 199 S HN 0.122 nan 8.310 nan 0.000 0.555 200 S N 0.281 116.006 115.700 0.041 0.000 2.489 200 S HA 0.019 4.495 4.470 0.011 0.000 0.228 200 S C 1.600 176.238 174.600 0.063 0.000 0.995 200 S CA -0.018 58.211 58.200 0.048 0.000 0.934 200 S CB -0.487 62.737 63.200 0.039 0.000 0.771 200 S HN 0.742 nan 8.310 nan 0.000 0.522 201 R N 0.008 120.562 120.500 0.089 0.000 2.090 201 R HA 0.198 4.544 4.340 0.011 0.000 0.228 201 R C 0.302 176.667 176.300 0.109 0.000 1.110 201 R CA 0.334 56.525 56.100 0.152 0.000 0.973 201 R CB -0.424 30.073 30.300 0.330 0.000 0.869 201 R HN 0.454 nan 8.270 nan 0.000 0.440 202 F N 1.976 121.766 119.950 -0.267 0.000 2.612 202 F HA 0.003 4.535 4.527 0.009 0.000 0.389 202 F C 0.037 175.794 175.800 -0.072 0.000 1.055 202 F CA -0.263 57.493 58.000 -0.406 0.000 1.232 202 F CB 0.407 39.107 39.000 -0.500 0.000 1.044 202 F HN -0.135 nan 8.300 nan 0.000 0.560 203 L N 10.462 131.359 121.223 -0.543 0.000 2.488 203 L HA 0.452 4.798 4.340 0.011 0.000 0.250 203 L C -2.055 174.535 176.870 -0.467 0.000 1.280 203 L CA -1.356 53.270 54.840 -0.356 0.000 0.929 203 L CB 0.866 42.887 42.059 -0.063 0.000 1.200 203 L HN 0.402 nan 8.230 nan 0.000 0.495 204 P HA 0.101 nan 4.420 nan 0.000 0.245 204 P C -0.035 177.065 177.300 -0.334 0.000 1.206 204 P CA 0.391 63.172 63.100 -0.532 0.000 0.781 204 P CB 0.534 31.980 31.700 -0.423 0.000 0.994 205 R N -0.947 119.397 120.500 -0.259 0.000 2.734 205 R HA 0.527 4.874 4.340 0.011 0.000 0.271 205 R C -2.840 173.368 176.300 -0.155 0.000 1.021 205 R CA -2.024 53.950 56.100 -0.209 0.000 0.893 205 R CB 0.854 31.041 30.300 -0.188 0.000 1.244 205 R HN -0.186 nan 8.270 nan 0.000 0.464 206 P HA 0.053 nan 4.420 nan 0.000 0.272 206 P C 0.371 177.534 177.300 -0.229 0.000 1.240 206 P CA -0.409 62.574 63.100 -0.195 0.000 0.791 206 P CB 0.661 32.261 31.700 -0.166 0.000 0.978 207 V N -0.671 119.047 119.914 -0.327 0.000 2.323 207 V HA -0.091 4.035 4.120 0.011 0.000 0.244 207 V C 0.795 176.569 176.094 -0.533 0.000 1.041 207 V CA 1.764 63.773 62.300 -0.487 0.000 1.025 207 V CB -0.818 30.643 31.823 -0.603 0.000 0.656 207 V HN 0.368 nan 8.190 nan 0.000 0.451 208 F N -0.457 119.455 119.950 -0.063 0.000 2.671 208 F HA 0.539 5.073 4.527 0.011 0.000 0.373 208 F C 0.914 176.659 175.800 -0.092 0.000 1.122 208 F CA -0.846 57.145 58.000 -0.016 0.000 1.082 208 F CB 0.553 39.497 39.000 -0.093 0.000 1.399 208 F HN -0.091 nan 8.300 nan 0.000 0.509 209 T N -1.881 112.774 114.554 0.168 0.000 2.766 209 T HA 0.193 4.550 4.350 0.011 0.000 0.295 209 T C 0.814 175.396 174.700 -0.196 0.000 1.024 209 T CA -0.585 61.451 62.100 -0.106 0.000 1.018 209 T CB 0.607 69.331 68.868 -0.241 0.000 1.002 209 T HN 0.572 nan 8.240 nan 0.000 0.532 210 K N 0.507 120.758 120.400 -0.248 0.000 2.281 210 K HA -0.064 4.263 4.320 0.011 0.000 0.203 210 K C 2.058 178.425 176.600 -0.387 0.000 1.046 210 K CA 1.374 57.533 56.287 -0.213 0.000 0.938 210 K CB -0.371 32.096 32.500 -0.055 0.000 0.737 210 K HN 0.642 nan 8.250 nan 0.000 0.458 211 M N 0.666 119.901 119.600 -0.607 0.000 2.630 211 M HA 0.013 4.500 4.480 0.011 0.000 0.254 211 M C 0.774 176.782 176.300 -0.488 0.000 1.092 211 M CA 0.083 54.956 55.300 -0.712 0.000 1.087 211 M CB -0.066 32.173 32.600 -0.602 0.000 1.453 211 M HN 0.003 nan 8.290 nan 0.000 0.509 212 A N 0.474 122.900 122.820 -0.656 0.000 2.407 212 A HA 0.279 4.605 4.320 0.011 0.000 0.248 212 A C 1.271 178.550 177.584 -0.508 0.000 1.082 212 A CA -0.474 50.991 52.037 -0.953 0.000 0.785 212 A CB 0.480 18.927 19.000 -0.921 0.000 1.020 212 A HN 0.103 nan 8.150 nan 0.000 0.489 213 V N 0.611 120.245 119.914 -0.466 0.000 2.346 213 V HA -0.087 4.040 4.120 0.011 0.000 0.244 213 V C 0.770 176.627 176.094 -0.394 0.000 1.037 213 V CA 1.320 63.415 62.300 -0.342 0.000 1.029 213 V CB -0.700 30.961 31.823 -0.270 0.000 0.663 213 V HN 0.828 nan 8.190 nan 0.000 0.454 214 W N -0.064 120.823 121.300 -0.688 0.000 2.478 214 W HA 0.575 5.239 4.660 0.007 0.000 0.318 214 W C 0.811 177.253 176.519 -0.127 0.000 1.062 214 W CA 0.125 57.185 57.345 -0.476 0.000 1.210 214 W CB 1.232 30.330 29.460 -0.604 0.000 1.325 214 W HN 0.321 nan 8.180 nan 0.000 0.496 215 G N 4.570 112.816 108.800 -0.922 0.000 2.182 215 G HA2 -0.369 3.598 3.960 0.011 0.000 0.248 215 G HA3 -0.369 3.598 3.960 0.011 0.000 0.248 215 G C 0.733 175.422 174.900 -0.352 0.000 1.042 215 G CA 0.340 44.919 45.100 -0.867 0.000 0.775 215 G HN 0.759 nan 8.290 nan 0.000 0.501 216 N N -0.002 118.501 118.700 -0.328 0.000 2.376 216 N HA -0.014 4.733 4.740 0.011 0.000 0.177 216 N C 0.985 176.375 175.510 -0.200 0.000 1.024 216 N CA 1.264 54.175 53.050 -0.231 0.000 0.893 216 N CB 0.076 38.427 38.487 -0.226 0.000 0.980 216 N HN 0.763 nan 8.380 nan 0.000 0.439 217 K N 0.000 120.259 120.400 -0.235 0.000 2.780 217 K HA 0.000 4.327 4.320 0.011 0.000 0.191 217 K CA 0.000 56.174 56.287 -0.189 0.000 0.838 217 K CB 0.000 32.412 32.500 -0.147 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543