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 1vf4_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAKPVLYYFN GRGKMESIRW LLAAAGVEFE EVFLETREQY EKLLQSGILM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIAGKYNL YGKDLKERAL IDMYVGGTDD DATA SEQUENCE LMGFLLSFPF LSAEDKVKQC AFVVEKATSR YFPAYEKVLK DHGQDFLVGN DATA SEQUENCE RLSWADIHLL EAILMVEEKK SDALSGFPLL QAFKKRISSI PTIKKFLAPG DATA SEQUENCE SKRKPISDDK YVETVRRVLR MYYDVKP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.605 177.584 0.036 0.000 1.274 2 A CA 0.000 52.058 52.037 0.034 0.000 0.836 2 A CB 0.000 19.028 19.000 0.047 0.000 0.831 3 A N -0.137 122.711 122.820 0.046 0.000 2.430 3 A HA 0.753 5.074 4.320 0.001 0.000 0.155 3 A C -0.483 177.134 177.584 0.055 0.000 1.381 3 A CA 0.654 52.716 52.037 0.042 0.000 2.576 3 A CB -0.122 18.898 19.000 0.033 0.000 2.939 3 A HN 1.204 nan 8.150 nan 0.000 1.219 4 K N 1.242 121.674 120.400 0.053 0.000 2.274 4 K HA 0.581 4.902 4.320 0.001 0.000 0.262 4 K C -2.825 173.827 176.600 0.086 0.000 0.961 4 K CA -2.091 54.235 56.287 0.066 0.000 0.833 4 K CB 1.329 33.853 32.500 0.041 0.000 1.102 4 K HN 0.226 nan 8.250 nan 0.000 0.436 5 P HA -0.093 nan 4.420 nan 0.000 0.263 5 P C -1.274 176.095 177.300 0.115 0.000 1.175 5 P CA -0.209 62.966 63.100 0.124 0.000 0.761 5 P CB 0.561 32.344 31.700 0.138 0.000 0.794 6 V N 4.927 124.892 119.914 0.084 0.000 2.444 6 V HA 0.293 4.413 4.120 0.001 0.000 0.294 6 V C 0.057 176.150 176.094 -0.002 0.000 1.022 6 V CA -0.521 61.781 62.300 0.005 0.000 0.850 6 V CB 1.312 33.122 31.823 -0.021 0.000 0.992 6 V HN 0.322 nan 8.190 nan 0.000 0.426 7 L N 5.468 126.648 121.223 -0.072 0.000 2.262 7 L HA 0.518 4.859 4.340 0.001 0.000 0.288 7 L C -1.036 175.805 176.870 -0.048 0.000 1.035 7 L CA -0.521 54.310 54.840 -0.015 0.000 0.820 7 L CB 0.463 42.483 42.059 -0.065 0.000 1.204 7 L HN 0.531 nan 8.230 nan 0.000 0.424 8 Y N 3.548 123.890 120.300 0.070 0.000 2.350 8 Y HA 0.532 5.083 4.550 0.001 0.000 0.340 8 Y C -0.135 175.887 175.900 0.204 0.000 1.006 8 Y CA -0.114 58.039 58.100 0.088 0.000 1.166 8 Y CB 0.720 39.209 38.460 0.049 0.000 1.168 8 Y HN 0.416 nan 8.280 nan 0.000 0.502 9 Y N 1.364 121.732 120.300 0.113 0.000 2.891 9 Y HA 0.350 4.901 4.550 0.002 0.000 0.361 9 Y C -1.606 174.328 175.900 0.057 0.000 1.255 9 Y CA -2.298 55.818 58.100 0.026 0.000 1.103 9 Y CB 0.616 39.184 38.460 0.181 0.000 1.454 9 Y HN 0.338 nan 8.280 nan 0.000 0.449 10 F N 1.980 121.813 119.950 -0.197 0.000 2.444 10 F HA 0.191 4.718 4.527 0.001 0.000 0.331 10 F C 1.184 177.124 175.800 0.233 0.000 1.167 10 F CA -0.132 57.858 58.000 -0.016 0.000 1.262 10 F CB 0.301 39.160 39.000 -0.235 0.000 1.196 10 F HN 0.405 nan 8.300 nan 0.000 0.583 11 N N 1.241 120.030 118.700 0.148 0.000 3.103 11 N HA 0.268 5.009 4.740 0.001 0.000 0.305 11 N C -0.351 175.193 175.510 0.056 0.000 1.232 11 N CA 0.197 53.004 53.050 -0.404 0.000 1.190 11 N CB -0.578 37.383 38.487 -0.878 0.000 1.461 11 N HN 0.815 nan 8.380 nan 0.000 0.538 12 G N 0.641 109.628 108.800 0.311 0.000 2.548 12 G HA2 0.218 4.179 3.960 0.001 0.000 0.301 12 G HA3 0.218 4.179 3.960 0.001 0.000 0.301 12 G C 0.378 175.390 174.900 0.187 0.000 1.349 12 G CA -0.617 44.574 45.100 0.152 0.000 0.792 12 G HN 0.267 nan 8.290 nan 0.000 0.481 13 R N -0.349 120.106 120.500 -0.074 0.000 2.089 13 R HA 0.276 4.617 4.340 0.001 0.000 0.222 13 R C 2.027 178.454 176.300 0.212 0.000 1.151 13 R CA 1.610 57.746 56.100 0.061 0.000 0.908 13 R CB -0.965 29.315 30.300 -0.034 0.000 0.813 13 R HN 1.431 nan 8.270 nan 0.000 0.440 14 G N 0.759 109.681 108.800 0.203 0.000 2.596 14 G HA2 -0.378 3.582 3.960 0.001 0.000 0.295 14 G HA3 -0.378 3.582 3.960 0.001 0.000 0.295 14 G C 0.224 175.218 174.900 0.156 0.000 1.240 14 G CA 0.723 46.060 45.100 0.395 0.000 0.985 14 G HN 0.409 nan 8.290 nan 0.000 0.555 15 K N -0.518 119.915 120.400 0.055 0.000 2.374 15 K HA 0.269 4.590 4.320 0.001 0.000 0.196 15 K C 2.271 178.746 176.600 -0.208 0.000 1.023 15 K CA 0.744 57.002 56.287 -0.048 0.000 1.103 15 K CB 0.218 32.734 32.500 0.026 0.000 0.848 15 K HN 0.306 nan 8.250 nan 0.000 0.528 16 M N 1.275 120.583 119.600 -0.486 0.000 2.388 16 M HA -0.010 4.470 4.480 0.001 0.000 0.265 16 M C 1.720 177.972 176.300 -0.080 0.000 1.088 16 M CA 1.472 56.535 55.300 -0.395 0.000 1.134 16 M CB 0.128 32.340 32.600 -0.646 0.000 1.384 16 M HN -0.075 nan 8.290 nan 0.000 0.447 17 E N -0.027 120.192 120.200 0.030 0.000 2.065 17 E HA -0.184 4.166 4.350 0.001 0.000 0.201 17 E C 1.874 178.637 176.600 0.270 0.000 1.016 17 E CA 2.302 58.824 56.400 0.204 0.000 0.818 17 E CB -0.562 29.259 29.700 0.201 0.000 0.749 17 E HN 0.531 nan 8.360 nan 0.000 0.453 18 S N -0.446 115.341 115.700 0.146 0.000 2.387 18 S HA -0.169 4.302 4.470 0.001 0.000 0.230 18 S C 1.956 176.663 174.600 0.179 0.000 1.035 18 S CA 1.363 59.666 58.200 0.172 0.000 1.014 18 S CB -0.364 62.961 63.200 0.208 0.000 0.836 18 S HN 0.303 nan 8.310 nan 0.000 0.466 19 I N 0.828 121.431 120.570 0.055 0.000 2.353 19 I HA -0.147 4.024 4.170 0.001 0.000 0.248 19 I C 2.592 178.618 176.117 -0.151 0.000 1.119 19 I CA 0.949 62.207 61.300 -0.069 0.000 1.417 19 I CB -0.280 37.645 38.000 -0.124 0.000 1.078 19 I HN 0.180 nan 8.210 nan 0.000 0.421 20 R N -0.088 120.354 120.500 -0.097 0.000 2.073 20 R HA -0.197 4.144 4.340 0.001 0.000 0.234 20 R C 2.144 178.319 176.300 -0.208 0.000 1.134 20 R CA 1.842 57.846 56.100 -0.160 0.000 0.952 20 R CB -0.510 29.922 30.300 0.220 0.000 0.850 20 R HN 0.323 nan 8.270 nan 0.000 0.433 21 W N 0.935 122.096 121.300 -0.231 0.000 2.333 21 W HA -0.201 4.459 4.660 0.000 0.000 0.316 21 W C 2.140 178.446 176.519 -0.356 0.000 1.215 21 W CA 0.891 57.990 57.345 -0.410 0.000 1.278 21 W CB -0.745 28.703 29.460 -0.020 0.000 1.154 21 W HN 0.065 nan 8.180 nan 0.000 0.486 22 L N -0.013 121.238 121.223 0.046 0.000 2.017 22 L HA -0.167 4.174 4.340 0.001 0.000 0.208 22 L C 2.183 178.950 176.870 -0.171 0.000 1.073 22 L CA 1.842 56.650 54.840 -0.054 0.000 0.745 22 L CB -1.283 40.682 42.059 -0.158 0.000 0.894 22 L HN -0.005 nan 8.230 nan 0.000 0.432 23 L N -1.003 120.095 121.223 -0.209 0.000 2.083 23 L HA -0.208 4.133 4.340 0.001 0.000 0.209 23 L C 2.584 179.345 176.870 -0.181 0.000 1.083 23 L CA 1.175 55.894 54.840 -0.202 0.000 0.752 23 L CB -0.834 41.118 42.059 -0.177 0.000 0.899 23 L HN 0.370 nan 8.230 nan 0.000 0.433 24 A N -0.068 122.605 122.820 -0.244 0.000 1.873 24 A HA -0.111 4.210 4.320 0.001 0.000 0.215 24 A C 2.545 179.964 177.584 -0.275 0.000 1.186 24 A CA 1.468 53.312 52.037 -0.322 0.000 0.616 24 A CB -0.757 17.716 19.000 -0.877 0.000 0.823 24 A HN 0.366 nan 8.150 nan 0.000 0.442 25 A N -0.180 122.481 122.820 -0.266 0.000 1.986 25 A HA 0.119 4.439 4.320 0.001 0.000 0.220 25 A C 2.266 179.774 177.584 -0.126 0.000 1.171 25 A CA 2.024 53.984 52.037 -0.128 0.000 0.640 25 A CB -0.792 18.197 19.000 -0.019 0.000 0.811 25 A HN 1.137 nan 8.150 nan 0.000 0.451 26 A N -1.813 120.887 122.820 -0.199 0.000 2.238 26 A HA 0.410 4.731 4.320 0.001 0.000 0.208 26 A C 1.769 179.178 177.584 -0.292 0.000 1.177 26 A CA 1.150 53.022 52.037 -0.275 0.000 0.804 26 A CB -1.004 17.685 19.000 -0.518 0.000 0.823 26 A HN 1.926 nan 8.150 nan 0.000 0.482 27 G N -1.183 107.488 108.800 -0.215 0.000 2.160 27 G HA2 -0.190 3.771 3.960 0.001 0.000 0.251 27 G HA3 -0.190 3.771 3.960 0.001 0.000 0.251 27 G C 0.058 174.848 174.900 -0.183 0.000 1.008 27 G CA 0.250 45.252 45.100 -0.163 0.000 0.724 27 G HN 0.822 nan 8.290 nan 0.000 0.514 28 V N 0.584 120.358 119.914 -0.233 0.000 2.407 28 V HA 0.391 4.512 4.120 0.001 0.000 0.278 28 V C 0.638 176.720 176.094 -0.019 0.000 1.037 28 V CA -0.642 61.552 62.300 -0.176 0.000 0.900 28 V CB 1.586 33.221 31.823 -0.313 0.000 0.983 28 V HN 0.401 nan 8.190 nan 0.000 0.459 29 E N 4.319 124.499 120.200 -0.034 0.000 2.301 29 E HA 0.567 4.917 4.350 0.001 0.000 0.275 29 E C -1.005 175.612 176.600 0.027 0.000 1.030 29 E CA -0.191 56.151 56.400 -0.096 0.000 0.852 29 E CB 1.419 31.051 29.700 -0.113 0.000 1.060 29 E HN 0.609 nan 8.360 nan 0.000 0.401 30 F N -0.671 119.255 119.950 -0.040 0.000 2.629 30 F HA 0.570 5.097 4.527 0.001 0.000 0.316 30 F C -0.495 175.277 175.800 -0.047 0.000 1.081 30 F CA -1.228 56.751 58.000 -0.035 0.000 0.954 30 F CB 1.115 40.098 39.000 -0.028 0.000 1.337 30 F HN 0.078 nan 8.300 nan 0.000 0.474 31 E N 0.745 121.054 120.200 0.181 0.000 2.221 31 E HA 0.437 4.787 4.350 0.001 0.000 0.268 31 E C -1.288 175.325 176.600 0.022 0.000 0.933 31 E CA -0.754 55.659 56.400 0.022 0.000 0.809 31 E CB 2.426 32.096 29.700 -0.050 0.000 1.190 31 E HN 0.769 nan 8.360 nan 0.000 0.406 32 E N 0.484 120.591 120.200 -0.154 0.000 2.288 32 E HA 0.517 4.868 4.350 0.001 0.000 0.268 32 E C -1.033 175.181 176.600 -0.643 0.000 0.885 32 E CA -0.935 55.261 56.400 -0.341 0.000 0.767 32 E CB 2.603 32.102 29.700 -0.335 0.000 1.220 32 E HN 0.050 nan 8.360 nan 0.000 0.427 33 V N 3.308 122.836 119.914 -0.643 0.000 2.407 33 V HA 0.324 4.445 4.120 0.001 0.000 0.291 33 V C -0.981 174.933 176.094 -0.300 0.000 1.018 33 V CA -0.734 61.243 62.300 -0.539 0.000 0.842 33 V CB 0.230 31.664 31.823 -0.649 0.000 0.996 33 V HN 0.499 nan 8.190 nan 0.000 0.426 34 F N 4.165 124.118 119.950 0.004 0.000 2.379 34 F HA 0.514 5.042 4.527 0.001 0.000 0.332 34 F C 0.370 176.181 175.800 0.017 0.000 1.096 34 F CA -1.281 56.742 58.000 0.038 0.000 1.105 34 F CB 0.940 39.989 39.000 0.082 0.000 1.189 34 F HN 0.194 nan 8.300 nan 0.000 0.515 35 L N 3.269 124.587 121.223 0.159 0.000 2.259 35 L HA 0.257 4.598 4.340 0.001 0.000 0.288 35 L C 0.798 177.768 176.870 0.166 0.000 1.051 35 L CA -0.046 54.816 54.840 0.037 0.000 0.824 35 L CB 0.904 42.746 42.059 -0.362 0.000 1.206 35 L HN 0.678 nan 8.230 nan 0.000 0.429 36 E N 0.902 121.198 120.200 0.160 0.000 2.364 36 E HA 0.076 4.427 4.350 0.001 0.000 0.203 36 E C 0.608 177.280 176.600 0.121 0.000 0.888 36 E CA 0.411 56.898 56.400 0.145 0.000 0.989 36 E CB 1.008 30.786 29.700 0.130 0.000 0.985 36 E HN 0.633 nan 8.360 nan 0.000 0.499 37 T N -1.465 113.161 114.554 0.120 0.000 2.912 37 T HA 0.460 4.811 4.350 0.001 0.000 0.288 37 T C 0.779 175.559 174.700 0.134 0.000 1.030 37 T CA -0.753 61.413 62.100 0.109 0.000 1.020 37 T CB 2.874 71.797 68.868 0.092 0.000 1.056 37 T HN -0.192 nan 8.240 nan 0.000 0.480 38 R N 1.071 121.647 120.500 0.126 0.000 2.092 38 R HA -0.007 4.334 4.340 0.001 0.000 0.231 38 R C 2.060 178.465 176.300 0.174 0.000 1.119 38 R CA 2.118 58.315 56.100 0.162 0.000 0.970 38 R CB -0.874 29.502 30.300 0.128 0.000 0.864 38 R HN 0.905 nan 8.270 nan 0.000 0.440 39 E N -0.069 120.201 120.200 0.116 0.000 2.153 39 E HA -0.261 4.090 4.350 0.001 0.000 0.194 39 E C 1.858 178.510 176.600 0.087 0.000 0.988 39 E CA 1.161 57.613 56.400 0.087 0.000 0.811 39 E CB -0.030 29.707 29.700 0.063 0.000 0.746 39 E HN 0.570 nan 8.360 nan 0.000 0.466 40 Q N -0.635 119.232 119.800 0.111 0.000 2.050 40 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 40 Q C 1.997 178.076 176.000 0.131 0.000 0.980 40 Q CA 1.680 57.549 55.803 0.110 0.000 0.840 40 Q CB -0.227 28.584 28.738 0.121 0.000 0.898 40 Q HN 0.403 nan 8.270 nan 0.000 0.424 41 Y N 1.611 121.930 120.300 0.032 0.000 2.145 41 Y HA -0.214 4.337 4.550 0.001 0.000 0.286 41 Y C 1.734 177.643 175.900 0.016 0.000 1.145 41 Y CA 2.124 60.237 58.100 0.021 0.000 1.148 41 Y CB -0.216 38.267 38.460 0.039 0.000 0.981 41 Y HN 0.179 nan 8.280 nan 0.000 0.507 42 E N 0.195 120.358 120.200 -0.061 0.000 2.085 42 E HA -0.270 4.081 4.350 0.001 0.000 0.194 42 E C 2.195 178.713 176.600 -0.135 0.000 0.994 42 E CA 1.511 57.821 56.400 -0.151 0.000 0.801 42 E CB -0.262 29.426 29.700 -0.021 0.000 0.743 42 E HN 0.451 nan 8.360 nan 0.000 0.453 43 K N 0.941 121.304 120.400 -0.063 0.000 2.057 43 K HA -0.172 4.149 4.320 0.001 0.000 0.207 43 K C 2.213 178.765 176.600 -0.079 0.000 1.049 43 K CA 0.777 57.035 56.287 -0.048 0.000 0.931 43 K CB -0.057 32.440 32.500 -0.006 0.000 0.714 43 K HN 0.038 nan 8.250 nan 0.000 0.440 44 L N 1.591 122.757 121.223 -0.095 0.000 2.083 44 L HA -0.111 4.230 4.340 0.001 0.000 0.209 44 L C 1.923 178.685 176.870 -0.181 0.000 1.083 44 L CA 1.372 56.143 54.840 -0.116 0.000 0.752 44 L CB -0.248 41.768 42.059 -0.071 0.000 0.899 44 L HN 0.218 nan 8.230 nan 0.000 0.433 45 L N -1.260 119.798 121.223 -0.276 0.000 1.988 45 L HA -0.236 4.105 4.340 0.001 0.000 0.207 45 L C 2.539 179.310 176.870 -0.165 0.000 1.071 45 L CA 1.463 56.139 54.840 -0.273 0.000 0.744 45 L CB -0.738 41.084 42.059 -0.394 0.000 0.893 45 L HN 0.279 nan 8.230 nan 0.000 0.433 46 Q N -0.632 119.086 119.800 -0.137 0.000 2.297 46 Q HA -0.210 4.131 4.340 0.001 0.000 0.208 46 Q C 2.349 178.299 176.000 -0.083 0.000 0.981 46 Q CA 1.584 57.331 55.803 -0.092 0.000 0.876 46 Q CB -0.265 28.430 28.738 -0.072 0.000 0.921 46 Q HN 0.391 nan 8.270 nan 0.000 0.446 47 S N -0.292 115.352 115.700 -0.093 0.000 2.402 47 S HA -0.063 4.408 4.470 0.001 0.000 0.229 47 S C 1.506 176.050 174.600 -0.093 0.000 1.021 47 S CA 1.036 59.185 58.200 -0.086 0.000 0.974 47 S CB -0.493 62.651 63.200 -0.094 0.000 0.800 47 S HN 0.651 nan 8.310 nan 0.000 0.484 48 G N 1.117 109.853 108.800 -0.107 0.000 2.176 48 G HA2 -0.250 3.711 3.960 0.001 0.000 0.252 48 G HA3 -0.250 3.711 3.960 0.001 0.000 0.252 48 G C 0.543 175.369 174.900 -0.123 0.000 1.024 48 G CA 0.516 45.552 45.100 -0.107 0.000 0.755 48 G HN 0.964 nan 8.290 nan 0.000 0.507 49 I N -2.684 117.802 120.570 -0.140 0.000 3.793 49 I HA 0.454 4.625 4.170 0.001 0.000 0.315 49 I C 0.777 176.793 176.117 -0.167 0.000 1.275 49 I CA -0.033 61.171 61.300 -0.160 0.000 1.214 49 I CB 0.171 38.054 38.000 -0.194 0.000 1.018 49 I HN 0.089 nan 8.210 nan 0.000 0.439 50 L N 1.968 123.104 121.223 -0.145 0.000 2.314 50 L HA 0.326 4.666 4.340 0.001 0.000 0.275 50 L C 1.288 178.074 176.870 -0.139 0.000 1.068 50 L CA -0.285 54.490 54.840 -0.108 0.000 0.894 50 L CB 1.450 43.481 42.059 -0.047 0.000 1.275 50 L HN 0.313 nan 8.230 nan 0.000 0.432 51 M N 2.109 121.562 119.600 -0.245 0.000 2.116 51 M HA -0.252 4.229 4.480 0.001 0.000 0.255 51 M C 0.388 176.357 176.300 -0.551 0.000 1.075 51 M CA 2.420 57.432 55.300 -0.480 0.000 1.087 51 M CB 0.093 32.241 32.600 -0.752 0.000 1.340 51 M HN 0.432 nan 8.290 nan 0.000 0.402 52 F N 0.383 120.338 119.950 0.008 0.000 2.791 52 F HA 0.281 4.809 4.527 0.001 0.000 0.308 52 F C 0.443 176.267 175.800 0.040 0.000 1.138 52 F CA -0.410 57.603 58.000 0.023 0.000 1.294 52 F CB -0.289 38.730 39.000 0.032 0.000 0.975 52 F HN 0.264 nan 8.300 nan 0.000 0.512 53 Q N -0.535 119.347 119.800 0.137 0.000 2.494 53 Q HA -0.258 4.083 4.340 0.001 0.000 0.266 53 Q C -0.365 175.762 176.000 0.211 0.000 1.053 53 Q CA 0.777 56.653 55.803 0.120 0.000 1.029 53 Q CB -2.033 26.774 28.738 0.115 0.000 1.423 53 Q HN 0.574 nan 8.270 nan 0.000 0.516 54 Q N -0.395 119.534 119.800 0.215 0.000 2.495 54 Q HA 0.765 5.106 4.340 0.001 0.000 0.287 54 Q C -0.556 175.578 176.000 0.223 0.000 1.078 54 Q CA -0.730 55.222 55.803 0.248 0.000 0.793 54 Q CB 2.661 31.544 28.738 0.241 0.000 1.459 54 Q HN 0.133 nan 8.270 nan 0.000 0.422 55 V N -2.329 117.740 119.914 0.258 0.000 3.019 55 V HA 0.663 4.784 4.120 0.001 0.000 0.317 55 V C -2.558 173.764 176.094 0.380 0.000 1.094 55 V CA -2.564 59.910 62.300 0.290 0.000 1.000 55 V CB 0.783 32.770 31.823 0.272 0.000 1.060 55 V HN 0.598 nan 8.190 nan 0.000 0.443 56 P HA 0.252 nan 4.420 nan 0.000 0.269 56 P C -0.639 176.770 177.300 0.182 0.000 1.217 56 P CA -0.022 63.225 63.100 0.245 0.000 0.783 56 P CB 0.227 31.930 31.700 0.005 0.000 0.898 57 M N 1.671 121.380 119.600 0.182 0.000 2.322 57 M HA 0.369 4.850 4.480 0.001 0.000 0.286 57 M C -2.184 174.221 176.300 0.176 0.000 1.111 57 M CA -0.727 54.642 55.300 0.116 0.000 0.941 57 M CB 2.057 34.672 32.600 0.026 0.000 1.671 57 M HN 0.023 nan 8.290 nan 0.000 0.470 58 V N 3.985 123.962 119.914 0.105 0.000 2.638 58 V HA 0.443 4.564 4.120 0.001 0.000 0.306 58 V C -0.633 175.516 176.094 0.091 0.000 1.052 58 V CA -0.721 61.654 62.300 0.125 0.000 0.885 58 V CB 2.262 34.117 31.823 0.052 0.000 0.999 58 V HN 0.804 nan 8.190 nan 0.000 0.424 59 E N 4.786 125.078 120.200 0.154 0.000 2.115 59 E HA 0.642 4.993 4.350 0.001 0.000 0.282 59 E C -0.826 175.824 176.600 0.083 0.000 0.987 59 E CA -0.208 56.253 56.400 0.102 0.000 0.797 59 E CB 2.225 32.026 29.700 0.170 0.000 1.086 59 E HN 0.590 nan 8.360 nan 0.000 0.397 60 I N 2.576 123.172 120.570 0.044 0.000 2.649 60 I HA 0.122 4.292 4.170 0.001 0.000 0.289 60 I C -1.265 174.884 176.117 0.053 0.000 1.222 60 I CA -0.467 60.882 61.300 0.080 0.000 1.046 60 I CB 1.450 39.535 38.000 0.143 0.000 1.272 60 I HN 0.410 nan 8.210 nan 0.000 0.425 61 D N 5.945 126.392 120.400 0.078 0.000 2.689 61 D HA -0.190 4.451 4.640 0.001 0.000 0.237 61 D C 0.990 177.295 176.300 0.009 0.000 1.148 61 D CA 1.675 55.712 54.000 0.061 0.000 0.656 61 D CB -1.092 39.778 40.800 0.118 0.000 1.050 61 D HN 1.291 nan 8.370 nan 0.000 0.426 62 G N -1.212 107.590 108.800 0.004 0.000 2.304 62 G HA2 -0.377 3.583 3.960 0.001 0.000 0.252 62 G HA3 -0.377 3.583 3.960 0.001 0.000 0.252 62 G C 0.483 175.357 174.900 -0.044 0.000 1.014 62 G CA 0.682 45.773 45.100 -0.016 0.000 0.619 62 G HN 0.457 nan 8.290 nan 0.000 0.525 63 M N 0.198 119.753 119.600 -0.075 0.000 2.359 63 M HA 0.485 4.966 4.480 0.001 0.000 0.322 63 M C 0.227 176.475 176.300 -0.087 0.000 1.166 63 M CA -0.030 55.203 55.300 -0.110 0.000 1.067 63 M CB 1.272 33.752 32.600 -0.200 0.000 1.523 63 M HN -0.027 nan 8.290 nan 0.000 0.467 64 K N 2.981 123.324 120.400 -0.096 0.000 2.484 64 K HA 0.473 4.794 4.320 0.001 0.000 0.226 64 K C -1.258 175.285 176.600 -0.096 0.000 1.031 64 K CA -0.213 56.022 56.287 -0.087 0.000 1.026 64 K CB 0.645 33.078 32.500 -0.112 0.000 1.412 64 K HN 0.597 nan 8.250 nan 0.000 0.492 65 L N 3.089 124.264 121.223 -0.080 0.000 2.349 65 L HA 0.350 4.690 4.340 0.001 0.000 0.275 65 L C 0.316 177.176 176.870 -0.016 0.000 1.115 65 L CA -0.674 54.126 54.840 -0.068 0.000 0.820 65 L CB 1.094 43.099 42.059 -0.089 0.000 1.135 65 L HN 0.249 nan 8.230 nan 0.000 0.445 66 V N 0.255 120.174 119.914 0.009 0.000 3.126 66 V HA 0.621 4.742 4.120 0.001 0.000 0.314 66 V C -1.105 175.058 176.094 0.115 0.000 1.138 66 V CA -0.814 61.530 62.300 0.073 0.000 1.034 66 V CB 1.837 33.715 31.823 0.092 0.000 1.075 66 V HN 0.785 nan 8.190 nan 0.000 0.442 67 Q N 0.403 120.289 119.800 0.145 0.000 2.212 67 Q HA -0.123 4.218 4.340 0.001 0.000 0.304 67 Q C 0.864 176.917 176.000 0.088 0.000 1.070 67 Q CA 0.875 56.755 55.803 0.129 0.000 0.679 67 Q CB -1.908 26.918 28.738 0.145 0.000 0.830 67 Q HN 1.215 nan 8.270 nan 0.000 0.321 68 T N 0.860 115.461 114.554 0.079 0.000 2.624 68 T HA -0.297 4.054 4.350 0.001 0.000 0.266 68 T C 1.599 176.336 174.700 0.061 0.000 1.050 68 T CA 2.069 64.203 62.100 0.056 0.000 1.163 68 T CB -0.008 68.894 68.868 0.057 0.000 0.861 68 T HN 0.471 nan 8.240 nan 0.000 0.443 69 R N 1.423 121.975 120.500 0.087 0.000 2.120 69 R HA 0.094 4.435 4.340 0.001 0.000 0.234 69 R C 2.329 178.682 176.300 0.089 0.000 1.123 69 R CA 1.597 57.766 56.100 0.116 0.000 0.975 69 R CB -0.948 29.427 30.300 0.126 0.000 0.866 69 R HN 0.405 nan 8.270 nan 0.000 0.446 70 A N 0.410 123.277 122.820 0.078 0.000 1.877 70 A HA -0.098 4.223 4.320 0.001 0.000 0.216 70 A C 2.254 179.870 177.584 0.053 0.000 1.186 70 A CA 1.629 53.710 52.037 0.074 0.000 0.620 70 A CB -0.594 18.448 19.000 0.071 0.000 0.822 70 A HN 0.338 nan 8.150 nan 0.000 0.443 71 I N -0.350 120.237 120.570 0.029 0.000 2.099 71 I HA -0.304 3.867 4.170 0.001 0.000 0.239 71 I C 2.475 178.558 176.117 -0.057 0.000 1.066 71 I CA 1.476 62.786 61.300 0.017 0.000 1.324 71 I CB -0.476 37.524 38.000 -0.000 0.000 1.037 71 I HN 0.291 nan 8.210 nan 0.000 0.401 72 L N 0.337 121.463 121.223 -0.162 0.000 2.012 72 L HA -0.264 4.077 4.340 0.001 0.000 0.210 72 L C 2.248 178.665 176.870 -0.755 0.000 1.073 72 L CA 1.867 56.417 54.840 -0.483 0.000 0.748 72 L CB -0.870 40.935 42.059 -0.424 0.000 0.891 72 L HN 0.334 nan 8.230 nan 0.000 0.431 73 N N -1.121 117.324 118.700 -0.426 0.000 2.043 73 N HA -0.289 4.451 4.740 0.001 0.000 0.193 73 N C 1.956 177.379 175.510 -0.145 0.000 1.037 73 N CA 1.550 54.446 53.050 -0.257 0.000 0.851 73 N CB -0.263 38.300 38.487 0.127 0.000 1.027 73 N HN 0.236 nan 8.380 nan 0.000 0.422 74 Y N 2.011 122.222 120.300 -0.148 0.000 2.128 74 Y HA -0.151 4.400 4.550 0.002 0.000 0.284 74 Y C 2.050 177.855 175.900 -0.158 0.000 1.154 74 Y CA 1.355 59.393 58.100 -0.104 0.000 1.149 74 Y CB -0.367 38.045 38.460 -0.079 0.000 0.976 74 Y HN 0.048 nan 8.280 nan 0.000 0.505 75 I N -0.122 120.283 120.570 -0.276 0.000 2.286 75 I HA -0.305 3.866 4.170 0.001 0.000 0.248 75 I C 2.609 178.540 176.117 -0.311 0.000 1.115 75 I CA 1.171 62.306 61.300 -0.274 0.000 1.392 75 I CB -0.716 37.177 38.000 -0.177 0.000 1.065 75 I HN 0.329 nan 8.210 nan 0.000 0.418 76 A N 0.825 123.328 122.820 -0.528 0.000 1.930 76 A HA -0.051 4.270 4.320 0.001 0.000 0.217 76 A C 2.411 179.882 177.584 -0.188 0.000 1.175 76 A CA 1.702 53.441 52.037 -0.496 0.000 0.627 76 A CB -1.204 17.187 19.000 -1.015 0.000 0.815 76 A HN 0.444 nan 8.150 nan 0.000 0.443 77 G N -0.298 108.436 108.800 -0.110 0.000 2.404 77 G HA2 -0.219 3.742 3.960 0.001 0.000 0.214 77 G HA3 -0.219 3.742 3.960 0.001 0.000 0.214 77 G C 1.631 176.411 174.900 -0.200 0.000 1.189 77 G CA 1.070 46.185 45.100 0.025 0.000 0.789 77 G HN 0.554 nan 8.290 nan 0.000 0.533 78 K N -0.523 119.594 120.400 -0.472 0.000 2.074 78 K HA -0.136 4.185 4.320 0.001 0.000 0.209 78 K C 1.229 177.421 176.600 -0.680 0.000 1.048 78 K CA 1.161 57.032 56.287 -0.693 0.000 0.926 78 K CB -0.250 31.575 32.500 -1.125 0.000 0.713 78 K HN 0.421 nan 8.250 nan 0.000 0.444 79 Y N 1.403 121.595 120.300 -0.181 0.000 2.583 79 Y HA 0.210 4.761 4.550 0.001 0.000 0.294 79 Y C -0.274 175.580 175.900 -0.077 0.000 1.170 79 Y CA -0.495 57.533 58.100 -0.119 0.000 1.265 79 Y CB -0.169 38.218 38.460 -0.123 0.000 1.119 79 Y HN 0.138 nan 8.280 nan 0.000 0.522 80 N N 0.621 119.322 118.700 0.002 0.000 2.725 80 N HA -0.222 4.519 4.740 0.001 0.000 0.251 80 N C -0.339 175.206 175.510 0.059 0.000 1.031 80 N CA 0.769 53.837 53.050 0.029 0.000 0.720 80 N CB -1.453 37.044 38.487 0.015 0.000 0.930 80 N HN 0.493 nan 8.380 nan 0.000 0.543 81 L N -0.817 120.455 121.223 0.081 0.000 3.202 81 L HA 0.195 4.536 4.340 0.001 0.000 0.278 81 L C 0.353 177.341 176.870 0.197 0.000 1.268 81 L CA -0.162 54.739 54.840 0.103 0.000 1.034 81 L CB 0.097 42.200 42.059 0.073 0.000 1.407 81 L HN 0.097 nan 8.230 nan 0.000 0.581 82 Y N 0.794 121.139 120.300 0.075 0.000 2.707 82 Y HA 0.507 5.058 4.550 0.002 0.000 0.249 82 Y C 0.966 176.903 175.900 0.062 0.000 1.166 82 Y CA -0.458 57.705 58.100 0.105 0.000 1.184 82 Y CB 0.610 39.111 38.460 0.069 0.000 1.240 82 Y HN 0.204 nan 8.280 nan 0.000 0.547 83 G N 1.376 110.293 108.800 0.195 0.000 2.710 83 G HA2 -0.257 3.704 3.960 0.001 0.000 0.668 83 G HA3 -0.257 3.704 3.960 0.001 0.000 0.668 83 G C 0.630 175.550 174.900 0.034 0.000 1.320 83 G CA -0.113 45.039 45.100 0.087 0.000 0.860 83 G HN 0.334 nan 8.290 nan 0.000 0.538 84 K N -0.617 119.787 120.400 0.008 0.000 2.308 84 K HA 0.380 4.701 4.320 0.001 0.000 0.197 84 K C 0.561 177.146 176.600 -0.025 0.000 1.049 84 K CA 1.443 57.726 56.287 -0.007 0.000 0.991 84 K CB 0.351 32.849 32.500 -0.004 0.000 0.836 84 K HN 0.828 nan 8.250 nan 0.000 0.500 85 D N -0.853 119.525 120.400 -0.036 0.000 2.812 85 D HA 0.140 4.780 4.640 0.001 0.000 0.318 85 D C 0.732 176.986 176.300 -0.076 0.000 1.234 85 D CA -0.869 53.100 54.000 -0.051 0.000 0.989 85 D CB 0.326 41.105 40.800 -0.034 0.000 1.442 85 D HN -0.114 nan 8.370 nan 0.000 0.537 86 L N -0.985 120.193 121.223 -0.075 0.000 2.083 86 L HA -0.087 4.253 4.340 0.001 0.000 0.209 86 L C 2.168 178.991 176.870 -0.078 0.000 1.083 86 L CA 1.174 55.961 54.840 -0.089 0.000 0.752 86 L CB -0.481 41.538 42.059 -0.067 0.000 0.899 86 L HN 0.348 nan 8.230 nan 0.000 0.433 87 K N 0.566 120.933 120.400 -0.055 0.000 2.002 87 K HA -0.181 4.139 4.320 0.001 0.000 0.209 87 K C 2.009 178.577 176.600 -0.054 0.000 1.048 87 K CA 1.475 57.734 56.287 -0.046 0.000 0.930 87 K CB -0.097 32.387 32.500 -0.027 0.000 0.714 87 K HN 0.206 nan 8.250 nan 0.000 0.438 88 E N -0.526 119.648 120.200 -0.043 0.000 2.150 88 E HA -0.155 4.195 4.350 0.001 0.000 0.193 88 E C 2.030 178.604 176.600 -0.043 0.000 0.985 88 E CA 0.696 57.078 56.400 -0.030 0.000 0.814 88 E CB 0.046 29.744 29.700 -0.003 0.000 0.752 88 E HN 0.176 nan 8.360 nan 0.000 0.466 89 R N 0.208 120.658 120.500 -0.083 0.000 2.148 89 R HA -0.027 4.314 4.340 0.001 0.000 0.223 89 R C 2.080 178.321 176.300 -0.099 0.000 1.088 89 R CA 0.980 56.999 56.100 -0.134 0.000 0.985 89 R CB -0.026 30.065 30.300 -0.348 0.000 0.880 89 R HN 0.087 nan 8.270 nan 0.000 0.451 90 A N 1.180 123.937 122.820 -0.106 0.000 1.898 90 A HA -0.086 4.235 4.320 0.001 0.000 0.216 90 A C 2.120 179.606 177.584 -0.163 0.000 1.181 90 A CA 0.946 52.922 52.037 -0.101 0.000 0.620 90 A CB -0.407 18.543 19.000 -0.083 0.000 0.819 90 A HN 0.308 nan 8.150 nan 0.000 0.442 91 L N -0.586 120.504 121.223 -0.222 0.000 2.017 91 L HA -0.175 4.166 4.340 0.001 0.000 0.208 91 L C 2.511 178.980 176.870 -0.669 0.000 1.073 91 L CA 1.339 55.883 54.840 -0.493 0.000 0.745 91 L CB -0.603 41.218 42.059 -0.396 0.000 0.894 91 L HN 0.355 nan 8.230 nan 0.000 0.432 92 I N -0.021 120.376 120.570 -0.287 0.000 2.163 92 I HA -0.327 3.843 4.170 0.001 0.000 0.243 92 I C 2.167 178.195 176.117 -0.149 0.000 1.085 92 I CA 1.349 62.576 61.300 -0.122 0.000 1.347 92 I CB -0.438 37.658 38.000 0.161 0.000 1.044 92 I HN 0.300 nan 8.210 nan 0.000 0.408 93 D N 0.340 120.706 120.400 -0.056 0.000 2.144 93 D HA -0.220 4.421 4.640 0.001 0.000 0.199 93 D C 2.071 178.307 176.300 -0.107 0.000 0.984 93 D CA 1.290 55.255 54.000 -0.059 0.000 0.834 93 D CB -0.184 40.635 40.800 0.032 0.000 0.955 93 D HN 0.335 nan 8.370 nan 0.000 0.465 94 M N -0.413 119.104 119.600 -0.138 0.000 2.086 94 M HA -0.231 4.250 4.480 0.001 0.000 0.261 94 M C 1.807 178.162 176.300 0.092 0.000 1.067 94 M CA 1.373 56.635 55.300 -0.064 0.000 1.116 94 M CB -0.051 32.477 32.600 -0.120 0.000 1.348 94 M HN -0.066 nan 8.290 nan 0.000 0.407 95 Y N -0.190 120.128 120.300 0.031 0.000 2.114 95 Y HA -0.143 4.408 4.550 0.001 0.000 0.284 95 Y C 2.567 178.497 175.900 0.050 0.000 1.143 95 Y CA 1.029 59.224 58.100 0.158 0.000 1.135 95 Y CB -1.648 36.932 38.460 0.200 0.000 0.980 95 Y HN 0.045 nan 8.280 nan 0.000 0.499 96 V N 0.164 120.039 119.914 -0.065 0.000 2.324 96 V HA -0.306 3.815 4.120 0.001 0.000 0.250 96 V C 2.595 178.544 176.094 -0.242 0.000 1.060 96 V CA 2.000 64.046 62.300 -0.423 0.000 1.042 96 V CB -1.467 29.712 31.823 -1.072 0.000 0.650 96 V HN 0.567 nan 8.190 nan 0.000 0.450 97 G N -0.063 108.662 108.800 -0.124 0.000 2.476 97 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 97 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 97 G C 1.624 176.531 174.900 0.012 0.000 1.164 97 G CA 1.050 46.120 45.100 -0.050 0.000 0.768 97 G HN 0.600 nan 8.290 nan 0.000 0.560 98 G N 0.405 109.277 108.800 0.120 0.000 2.418 98 G HA2 -0.149 3.811 3.960 0.001 0.000 0.217 98 G HA3 -0.149 3.811 3.960 0.001 0.000 0.217 98 G C 1.982 176.807 174.900 -0.125 0.000 1.158 98 G CA 2.144 47.347 45.100 0.173 0.000 0.771 98 G HN 0.587 nan 8.290 nan 0.000 0.545 99 T N -1.438 113.128 114.554 0.021 0.000 2.995 99 T HA -0.041 4.309 4.350 0.001 0.000 0.269 99 T C 1.796 176.427 174.700 -0.115 0.000 1.091 99 T CA 1.513 63.537 62.100 -0.127 0.000 1.128 99 T CB -0.031 68.793 68.868 -0.075 0.000 0.891 99 T HN 0.250 nan 8.240 nan 0.000 0.492 100 D N 1.621 122.032 120.400 0.018 0.000 2.123 100 D HA -0.089 4.552 4.640 0.001 0.000 0.200 100 D C 1.737 177.936 176.300 -0.168 0.000 0.976 100 D CA 0.910 54.933 54.000 0.038 0.000 0.831 100 D CB -0.303 40.499 40.800 0.005 0.000 0.974 100 D HN 0.199 nan 8.370 nan 0.000 0.469 101 D N -0.204 120.050 120.400 -0.244 0.000 2.117 101 D HA -0.133 4.508 4.640 0.001 0.000 0.197 101 D C 2.051 177.943 176.300 -0.679 0.000 0.987 101 D CA 0.432 54.187 54.000 -0.409 0.000 0.829 101 D CB -0.389 40.287 40.800 -0.208 0.000 0.961 101 D HN 0.214 nan 8.370 nan 0.000 0.460 102 L N 0.406 121.284 121.223 -0.575 0.000 1.994 102 L HA -0.094 4.247 4.340 0.001 0.000 0.208 102 L C 2.211 178.959 176.870 -0.204 0.000 1.071 102 L CA 1.651 56.256 54.840 -0.391 0.000 0.745 102 L CB -0.642 41.040 42.059 -0.629 0.000 0.892 102 L HN -0.005 nan 8.230 nan 0.000 0.431 103 M N -1.060 118.397 119.600 -0.239 0.000 2.229 103 M HA -0.106 4.375 4.480 0.001 0.000 0.264 103 M C 2.067 178.296 176.300 -0.118 0.000 1.063 103 M CA 1.439 56.644 55.300 -0.158 0.000 1.114 103 M CB -0.888 31.596 32.600 -0.193 0.000 1.387 103 M HN 0.491 nan 8.290 nan 0.000 0.420 104 G N -0.282 108.384 108.800 -0.223 0.000 2.462 104 G HA2 -0.210 3.751 3.960 0.001 0.000 0.220 104 G HA3 -0.210 3.751 3.960 0.001 0.000 0.220 104 G C 0.992 175.819 174.900 -0.122 0.000 1.121 104 G CA 0.544 45.518 45.100 -0.211 0.000 0.758 104 G HN 0.346 nan 8.290 nan 0.000 0.559 105 F N -0.333 119.664 119.950 0.079 0.000 2.604 105 F HA 0.228 4.756 4.527 0.001 0.000 0.298 105 F C 1.832 177.732 175.800 0.167 0.000 1.131 105 F CA 0.148 58.244 58.000 0.160 0.000 1.457 105 F CB 0.091 39.238 39.000 0.246 0.000 1.095 105 F HN 0.029 nan 8.300 nan 0.000 0.574 106 L N -1.383 119.988 121.223 0.248 0.000 2.693 106 L HA 0.152 4.493 4.340 0.001 0.000 0.235 106 L C 1.922 178.914 176.870 0.204 0.000 1.127 106 L CA 0.373 55.343 54.840 0.217 0.000 0.914 106 L CB -0.551 41.543 42.059 0.059 0.000 1.193 106 L HN 0.054 nan 8.230 nan 0.000 0.502 107 L N -0.304 121.007 121.223 0.147 0.000 1.990 107 L HA -0.272 4.069 4.340 0.001 0.000 0.213 107 L C 2.460 179.447 176.870 0.196 0.000 1.072 107 L CA 2.087 57.004 54.840 0.129 0.000 0.755 107 L CB -0.567 41.524 42.059 0.054 0.000 0.889 107 L HN 0.508 nan 8.230 nan 0.000 0.432 108 S N -1.270 114.531 115.700 0.168 0.000 2.561 108 S HA -0.131 4.339 4.470 0.001 0.000 0.225 108 S C 1.770 176.585 174.600 0.358 0.000 0.977 108 S CA 0.004 58.319 58.200 0.193 0.000 0.926 108 S CB -0.665 62.562 63.200 0.045 0.000 0.769 108 S HN 0.330 nan 8.310 nan 0.000 0.533 109 F N 4.439 124.498 119.950 0.181 0.000 2.063 109 F HA -0.087 4.441 4.527 0.001 0.000 0.298 109 F C -0.741 175.127 175.800 0.112 0.000 1.105 109 F CA 1.813 59.893 58.000 0.133 0.000 1.215 109 F CB -1.077 37.979 39.000 0.094 0.000 0.972 109 F HN 0.230 nan 8.300 nan 0.000 0.483 110 P HA -0.166 nan 4.420 nan 0.000 0.228 110 P C 0.980 178.176 177.300 -0.172 0.000 1.151 110 P CA 1.471 64.610 63.100 0.065 0.000 0.770 110 P CB -0.460 31.207 31.700 -0.054 0.000 0.786 111 F N -0.879 119.084 119.950 0.022 0.000 2.727 111 F HA 0.231 4.758 4.527 0.001 0.000 0.302 111 F C 1.505 177.279 175.800 -0.043 0.000 1.097 111 F CA -0.244 57.753 58.000 -0.005 0.000 1.330 111 F CB -0.301 38.694 39.000 -0.007 0.000 1.084 111 F HN -0.251 nan 8.300 nan 0.000 0.578 112 L N -0.109 121.130 121.223 0.027 0.000 2.456 112 L HA 0.321 4.661 4.340 0.001 0.000 0.257 112 L C 0.976 177.787 176.870 -0.098 0.000 1.162 112 L CA -0.830 53.964 54.840 -0.076 0.000 0.808 112 L CB 0.780 42.694 42.059 -0.241 0.000 1.136 112 L HN 0.050 nan 8.230 nan 0.000 0.466 113 S N 0.294 115.946 115.700 -0.079 0.000 2.632 113 S HA 0.322 4.793 4.470 0.001 0.000 0.267 113 S C 1.008 175.551 174.600 -0.096 0.000 1.276 113 S CA -0.163 58.000 58.200 -0.062 0.000 0.998 113 S CB 1.496 64.675 63.200 -0.036 0.000 0.953 113 S HN 0.690 nan 8.310 nan 0.000 0.547 114 A N 1.019 123.801 122.820 -0.063 0.000 1.940 114 A HA -0.108 4.213 4.320 0.001 0.000 0.219 114 A C 1.995 179.547 177.584 -0.054 0.000 1.176 114 A CA 1.897 53.900 52.037 -0.055 0.000 0.631 114 A CB -1.166 17.819 19.000 -0.024 0.000 0.814 114 A HN 0.949 nan 8.150 nan 0.000 0.446 115 E N 0.025 120.199 120.200 -0.045 0.000 2.106 115 E HA -0.131 4.220 4.350 0.001 0.000 0.192 115 E C 1.461 178.031 176.600 -0.050 0.000 0.984 115 E CA 1.247 57.627 56.400 -0.035 0.000 0.806 115 E CB -0.091 29.594 29.700 -0.025 0.000 0.750 115 E HN 0.577 nan 8.360 nan 0.000 0.458 116 D N 0.549 120.901 120.400 -0.080 0.000 2.137 116 D HA -0.082 4.559 4.640 0.001 0.000 0.202 116 D C 1.662 177.867 176.300 -0.159 0.000 0.970 116 D CA 0.795 54.733 54.000 -0.103 0.000 0.837 116 D CB -0.054 40.681 40.800 -0.110 0.000 0.981 116 D HN 0.044 nan 8.370 nan 0.000 0.475 117 K N 0.598 120.831 120.400 -0.278 0.000 2.089 117 K HA -0.139 4.182 4.320 0.001 0.000 0.210 117 K C 2.160 178.716 176.600 -0.073 0.000 1.048 117 K CA 0.826 56.816 56.287 -0.496 0.000 0.926 117 K CB -0.104 32.097 32.500 -0.497 0.000 0.714 117 K HN -0.025 nan 8.250 nan 0.000 0.448 118 V N 1.331 121.240 119.914 -0.009 0.000 2.358 118 V HA -0.254 3.867 4.120 0.001 0.000 0.246 118 V C 1.960 178.099 176.094 0.074 0.000 1.047 118 V CA 1.716 64.054 62.300 0.064 0.000 1.035 118 V CB -0.333 31.512 31.823 0.036 0.000 0.658 118 V HN 0.300 nan 8.190 nan 0.000 0.452 119 K N -0.298 120.123 120.400 0.034 0.000 2.057 119 K HA -0.227 4.093 4.320 0.001 0.000 0.206 119 K C 2.292 178.948 176.600 0.092 0.000 1.050 119 K CA 1.535 57.846 56.287 0.041 0.000 0.935 119 K CB -0.203 32.293 32.500 -0.007 0.000 0.715 119 K HN 0.288 nan 8.250 nan 0.000 0.439 120 Q N 0.990 120.844 119.800 0.090 0.000 2.079 120 Q HA -0.149 4.192 4.340 0.001 0.000 0.200 120 Q C 2.154 178.352 176.000 0.330 0.000 0.974 120 Q CA 1.458 57.377 55.803 0.194 0.000 0.840 120 Q CB -0.627 28.210 28.738 0.165 0.000 0.898 120 Q HN 0.399 nan 8.270 nan 0.000 0.430 121 C N -0.206 119.311 119.300 0.361 0.000 2.398 121 C HA -0.176 4.285 4.460 0.001 0.000 0.276 121 C C 2.657 177.752 174.990 0.175 0.000 1.222 121 C CA 1.557 60.762 59.018 0.310 0.000 1.746 121 C CB -1.389 26.527 27.740 0.293 0.000 2.039 121 C HN 0.634 nan 8.230 nan 0.000 0.470 122 A N -0.803 122.107 122.820 0.151 0.000 1.898 122 A HA -0.066 4.254 4.320 0.001 0.000 0.216 122 A C 2.037 179.671 177.584 0.084 0.000 1.181 122 A CA 1.637 53.733 52.037 0.097 0.000 0.620 122 A CB -1.114 17.937 19.000 0.085 0.000 0.819 122 A HN 0.716 nan 8.150 nan 0.000 0.442 123 F N 1.044 120.984 119.950 -0.018 0.000 2.091 123 F HA -0.218 4.310 4.527 0.001 0.000 0.299 123 F C 2.170 177.903 175.800 -0.111 0.000 1.103 123 F CA 2.237 60.189 58.000 -0.080 0.000 1.228 123 F CB -0.432 38.505 39.000 -0.105 0.000 0.984 123 F HN 0.031 nan 8.300 nan 0.000 0.477 124 V N -0.348 119.524 119.914 -0.070 0.000 2.427 124 V HA -0.272 3.849 4.120 0.001 0.000 0.248 124 V C 2.398 178.390 176.094 -0.171 0.000 1.051 124 V CA 1.533 63.747 62.300 -0.142 0.000 1.048 124 V CB -0.737 31.134 31.823 0.081 0.000 0.666 124 V HN 0.311 nan 8.190 nan 0.000 0.456 125 V N 0.378 120.235 119.914 -0.095 0.000 2.295 125 V HA -0.267 3.854 4.120 0.001 0.000 0.246 125 V C 2.564 178.577 176.094 -0.136 0.000 1.049 125 V CA 2.300 64.550 62.300 -0.084 0.000 1.024 125 V CB -0.645 31.173 31.823 -0.010 0.000 0.648 125 V HN 0.672 nan 8.190 nan 0.000 0.447 126 E N 0.692 120.797 120.200 -0.158 0.000 2.051 126 E HA -0.230 4.121 4.350 0.001 0.000 0.192 126 E C 2.196 178.647 176.600 -0.248 0.000 0.991 126 E CA 1.506 57.803 56.400 -0.171 0.000 0.799 126 E CB -0.295 29.302 29.700 -0.172 0.000 0.748 126 E HN 0.315 nan 8.360 nan 0.000 0.449 127 K N 0.172 120.345 120.400 -0.378 0.000 2.044 127 K HA -0.131 4.190 4.320 0.001 0.000 0.210 127 K C 2.117 178.600 176.600 -0.195 0.000 1.049 127 K CA 1.462 57.549 56.287 -0.334 0.000 0.927 127 K CB -0.695 31.562 32.500 -0.404 0.000 0.713 127 K HN 0.294 nan 8.250 nan 0.000 0.443 128 A N 0.879 123.532 122.820 -0.278 0.000 1.930 128 A HA -0.127 4.194 4.320 0.001 0.000 0.217 128 A C 2.266 179.394 177.584 -0.759 0.000 1.175 128 A CA 2.311 53.965 52.037 -0.639 0.000 0.627 128 A CB -0.790 17.612 19.000 -0.996 0.000 0.815 128 A HN 0.523 nan 8.150 nan 0.000 0.443 129 T N -2.215 112.138 114.554 -0.335 0.000 2.942 129 T HA -0.062 4.289 4.350 0.001 0.000 0.265 129 T C 1.920 176.682 174.700 0.103 0.000 1.062 129 T CA 1.669 63.792 62.100 0.038 0.000 1.139 129 T CB -0.407 68.568 68.868 0.178 0.000 0.883 129 T HN 0.627 nan 8.240 nan 0.000 0.468 130 S N 0.335 116.005 115.700 -0.051 0.000 2.492 130 S HA 0.279 4.750 4.470 0.001 0.000 0.218 130 S C 1.984 176.504 174.600 -0.133 0.000 1.016 130 S CA -0.213 57.958 58.200 -0.048 0.000 0.916 130 S CB 0.015 63.170 63.200 -0.075 0.000 0.791 130 S HN 0.532 nan 8.310 nan 0.000 0.513 131 R N -0.677 119.668 120.500 -0.258 0.000 2.049 131 R HA 0.288 4.628 4.340 0.001 0.000 0.202 131 R C 1.742 177.752 176.300 -0.483 0.000 1.306 131 R CA 0.311 56.153 56.100 -0.430 0.000 1.107 131 R CB -0.482 29.416 30.300 -0.671 0.000 0.996 131 R HN 0.318 nan 8.270 nan 0.000 0.469 132 Y N 0.246 120.434 120.300 -0.186 0.000 2.109 132 Y HA -0.100 4.450 4.550 0.001 0.000 0.285 132 Y C 2.153 178.044 175.900 -0.015 0.000 1.131 132 Y CA 1.282 59.305 58.100 -0.129 0.000 1.121 132 Y CB -0.598 37.834 38.460 -0.047 0.000 0.987 132 Y HN 0.053 nan 8.280 nan 0.000 0.495 133 F N -0.350 119.519 119.950 -0.134 0.000 2.161 133 F HA -0.114 4.413 4.527 0.001 0.000 0.300 133 F C -0.493 174.990 175.800 -0.528 0.000 1.089 133 F CA 0.594 58.272 58.000 -0.536 0.000 1.282 133 F CB -2.473 35.717 39.000 -1.349 0.000 1.010 133 F HN 0.111 nan 8.300 nan 0.000 0.485 134 P HA -0.093 nan 4.420 nan 0.000 0.217 134 P C 1.618 178.884 177.300 -0.056 0.000 1.150 134 P CA 2.085 65.223 63.100 0.063 0.000 0.832 134 P CB -0.125 31.636 31.700 0.102 0.000 0.787 135 A N -1.235 121.481 122.820 -0.174 0.000 1.877 135 A HA -0.211 4.110 4.320 0.001 0.000 0.216 135 A C 1.968 179.336 177.584 -0.360 0.000 1.186 135 A CA 1.501 53.358 52.037 -0.300 0.000 0.620 135 A CB -1.933 16.795 19.000 -0.454 0.000 0.822 135 A HN 0.122 nan 8.150 nan 0.000 0.443 136 Y N -0.331 119.857 120.300 -0.186 0.000 2.314 136 Y HA -0.071 4.479 4.550 0.001 0.000 0.293 136 Y C 2.400 178.123 175.900 -0.295 0.000 1.129 136 Y CA 1.336 59.250 58.100 -0.311 0.000 1.201 136 Y CB -0.463 37.808 38.460 -0.315 0.000 0.999 136 Y HN 0.482 nan 8.280 nan 0.000 0.541 137 E N 1.070 121.230 120.200 -0.066 0.000 2.051 137 E HA -0.220 4.130 4.350 0.001 0.000 0.192 137 E C 2.185 178.740 176.600 -0.076 0.000 0.991 137 E CA 1.640 58.015 56.400 -0.040 0.000 0.799 137 E CB -0.144 29.627 29.700 0.118 0.000 0.748 137 E HN 0.339 nan 8.360 nan 0.000 0.449 138 K N -0.257 120.093 120.400 -0.084 0.000 2.057 138 K HA -0.118 4.203 4.320 0.001 0.000 0.207 138 K C 1.977 178.482 176.600 -0.159 0.000 1.049 138 K CA 1.419 57.648 56.287 -0.097 0.000 0.931 138 K CB -0.078 32.372 32.500 -0.083 0.000 0.714 138 K HN 0.085 nan 8.250 nan 0.000 0.440 139 V N 1.950 121.737 119.914 -0.212 0.000 2.287 139 V HA -0.287 3.833 4.120 0.001 0.000 0.248 139 V C 2.349 178.150 176.094 -0.488 0.000 1.053 139 V CA 1.779 63.919 62.300 -0.267 0.000 1.027 139 V CB -0.415 31.207 31.823 -0.336 0.000 0.646 139 V HN 0.333 nan 8.190 nan 0.000 0.447 140 L N -0.392 120.588 121.223 -0.406 0.000 2.056 140 L HA -0.185 4.156 4.340 0.001 0.000 0.207 140 L C 2.589 179.254 176.870 -0.342 0.000 1.078 140 L CA 1.905 56.484 54.840 -0.435 0.000 0.749 140 L CB -0.653 41.290 42.059 -0.193 0.000 0.901 140 L HN 0.317 nan 8.230 nan 0.000 0.433 141 K N 0.351 120.630 120.400 -0.202 0.000 2.002 141 K HA -0.214 4.107 4.320 0.001 0.000 0.209 141 K C 1.728 178.263 176.600 -0.109 0.000 1.048 141 K CA 1.927 58.147 56.287 -0.112 0.000 0.930 141 K CB -0.064 32.397 32.500 -0.064 0.000 0.714 141 K HN 0.206 nan 8.250 nan 0.000 0.438 142 D N -0.046 120.275 120.400 -0.130 0.000 2.190 142 D HA -0.181 4.460 4.640 0.001 0.000 0.200 142 D C 1.619 177.924 176.300 0.010 0.000 0.992 142 D CA 1.532 55.497 54.000 -0.059 0.000 0.854 142 D CB -0.173 40.603 40.800 -0.041 0.000 0.936 142 D HN 0.646 nan 8.370 nan 0.000 0.462 143 H N -2.756 116.334 119.070 0.034 0.000 2.755 143 H HA 0.405 4.962 4.556 0.002 0.000 0.273 143 H C 1.369 176.723 175.328 0.042 0.000 1.055 143 H CA 0.336 56.411 56.048 0.046 0.000 1.191 143 H CB -0.193 29.609 29.762 0.067 0.000 1.536 143 H HN -0.005 nan 8.280 nan 0.000 0.529 144 G N 0.857 109.761 108.800 0.175 0.000 2.337 144 G HA2 -0.350 3.611 3.960 0.001 0.000 0.290 144 G HA3 -0.350 3.611 3.960 0.001 0.000 0.290 144 G C -0.133 174.917 174.900 0.249 0.000 1.003 144 G CA 0.781 45.979 45.100 0.163 0.000 0.825 144 G HN 0.642 nan 8.290 nan 0.000 0.509 145 Q N -1.039 119.070 119.800 0.516 0.000 2.215 145 Q HA 0.369 4.710 4.340 0.001 0.000 0.256 145 Q C 0.549 176.668 176.000 0.199 0.000 0.972 145 Q CA -0.893 55.052 55.803 0.238 0.000 0.889 145 Q CB 0.995 29.722 28.738 -0.019 0.000 1.281 145 Q HN 0.113 nan 8.270 nan 0.000 0.456 146 D N 0.296 120.689 120.400 -0.012 0.000 2.218 146 D HA -0.053 4.588 4.640 0.001 0.000 0.204 146 D C -0.229 175.860 176.300 -0.352 0.000 0.976 146 D CA 1.380 55.215 54.000 -0.273 0.000 0.853 146 D CB 0.166 40.601 40.800 -0.607 0.000 0.939 146 D HN 0.213 nan 8.370 nan 0.000 0.481 147 F N -0.757 119.338 119.950 0.242 0.000 2.523 147 F HA 0.325 4.853 4.527 0.001 0.000 0.329 147 F C 1.447 177.435 175.800 0.314 0.000 1.061 147 F CA -0.941 57.232 58.000 0.288 0.000 0.967 147 F CB 1.119 40.227 39.000 0.181 0.000 1.218 147 F HN -0.368 nan 8.300 nan 0.000 0.480 148 L N 0.692 122.241 121.223 0.544 0.000 2.083 148 L HA -0.006 4.335 4.340 0.001 0.000 0.209 148 L C -0.109 177.050 176.870 0.482 0.000 1.083 148 L CA 0.948 56.063 54.840 0.460 0.000 0.752 148 L CB -0.339 41.922 42.059 0.336 0.000 0.899 148 L HN 0.277 nan 8.230 nan 0.000 0.433 149 V N -1.174 118.952 119.914 0.354 0.000 2.733 149 V HA 0.523 4.644 4.120 0.001 0.000 0.306 149 V C 0.610 176.778 176.094 0.125 0.000 1.084 149 V CA -0.301 62.132 62.300 0.222 0.000 0.905 149 V CB 1.407 33.353 31.823 0.205 0.000 1.010 149 V HN 0.319 nan 8.190 nan 0.000 0.424 150 G N 4.157 112.991 108.800 0.057 0.000 2.168 150 G HA2 -0.346 3.615 3.960 0.001 0.000 0.257 150 G HA3 -0.346 3.615 3.960 0.001 0.000 0.257 150 G C 0.557 175.481 174.900 0.039 0.000 0.997 150 G CA 0.994 46.112 45.100 0.030 0.000 0.708 150 G HN 1.635 nan 8.290 nan 0.000 0.520 151 N N -1.412 117.339 118.700 0.084 0.000 2.710 151 N HA -0.236 4.505 4.740 0.001 0.000 0.249 151 N C 0.376 176.033 175.510 0.246 0.000 1.059 151 N CA 2.352 55.533 53.050 0.219 0.000 0.720 151 N CB -0.677 37.880 38.487 0.117 0.000 0.983 151 N HN 1.387 nan 8.380 nan 0.000 0.544 152 R N -1.794 118.668 120.500 -0.064 0.000 2.663 152 R HA 0.521 4.862 4.340 0.001 0.000 0.267 152 R C -0.947 174.712 176.300 -1.067 0.000 1.038 152 R CA -1.177 54.505 56.100 -0.696 0.000 0.886 152 R CB 0.461 30.593 30.300 -0.280 0.000 1.249 152 R HN 0.024 nan 8.270 nan 0.000 0.463 153 L N 2.091 122.472 121.223 -1.404 0.000 2.540 153 L HA 0.259 4.600 4.340 0.001 0.000 0.276 153 L C -0.476 176.287 176.870 -0.178 0.000 1.212 153 L CA 1.182 55.634 54.840 -0.646 0.000 0.893 153 L CB 0.774 42.632 42.059 -0.335 0.000 1.138 153 L HN 0.904 nan 8.230 nan 0.000 0.491 154 S N 3.498 119.223 115.700 0.042 0.000 2.627 154 S HA 0.264 4.734 4.470 0.001 0.000 0.283 154 S C 0.206 174.956 174.600 0.250 0.000 1.127 154 S CA -0.632 57.655 58.200 0.145 0.000 0.863 154 S CB 0.375 63.681 63.200 0.176 0.000 1.121 154 S HN 0.812 nan 8.310 nan 0.000 0.479 155 W N 1.980 123.299 121.300 0.032 0.000 2.325 155 W HA -0.131 4.529 4.660 -0.000 0.000 0.299 155 W C 2.179 178.747 176.519 0.081 0.000 1.215 155 W CA 2.387 59.735 57.345 0.005 0.000 1.244 155 W CB -1.195 28.176 29.460 -0.149 0.000 1.140 155 W HN 0.913 nan 8.180 nan 0.000 0.523 156 A N 0.432 123.295 122.820 0.070 0.000 1.908 156 A HA -0.266 4.055 4.320 0.001 0.000 0.218 156 A C 1.865 179.526 177.584 0.128 0.000 1.181 156 A CA 2.212 54.246 52.037 -0.006 0.000 0.627 156 A CB -1.043 18.061 19.000 0.173 0.000 0.818 156 A HN 0.372 nan 8.150 nan 0.000 0.445 157 D N -0.003 120.566 120.400 0.282 0.000 2.097 157 D HA -0.126 4.515 4.640 0.001 0.000 0.195 157 D C 1.927 178.445 176.300 0.363 0.000 0.989 157 D CA 1.468 55.756 54.000 0.479 0.000 0.827 157 D CB -0.367 40.760 40.800 0.546 0.000 0.966 157 D HN 0.550 nan 8.370 nan 0.000 0.456 158 I N 0.542 121.289 120.570 0.294 0.000 2.226 158 I HA -0.251 3.920 4.170 0.001 0.000 0.245 158 I C 2.557 178.767 176.117 0.156 0.000 1.100 158 I CA 1.045 62.517 61.300 0.287 0.000 1.374 158 I CB -0.353 37.864 38.000 0.361 0.000 1.057 158 I HN 0.129 nan 8.210 nan 0.000 0.413 159 H N 0.530 119.605 119.070 0.007 0.000 2.389 159 H HA -0.148 4.409 4.556 0.001 0.000 0.299 159 H C 2.194 177.379 175.328 -0.237 0.000 1.081 159 H CA 1.470 57.422 56.048 -0.160 0.000 1.345 159 H CB 0.240 29.817 29.762 -0.309 0.000 1.393 159 H HN 0.195 nan 8.280 nan 0.000 0.520 160 L N 0.937 122.085 121.223 -0.124 0.000 2.017 160 L HA -0.149 4.192 4.340 0.001 0.000 0.208 160 L C 2.473 179.258 176.870 -0.141 0.000 1.073 160 L CA 1.238 55.925 54.840 -0.256 0.000 0.745 160 L CB -0.969 40.881 42.059 -0.347 0.000 0.894 160 L HN 0.226 nan 8.230 nan 0.000 0.432 161 L N 0.049 121.290 121.223 0.030 0.000 2.012 161 L HA -0.250 4.091 4.340 0.001 0.000 0.210 161 L C 2.529 179.245 176.870 -0.258 0.000 1.073 161 L CA 2.377 57.223 54.840 0.011 0.000 0.748 161 L CB -1.016 41.108 42.059 0.107 0.000 0.891 161 L HN 0.602 nan 8.230 nan 0.000 0.431 162 E N -0.596 119.204 120.200 -0.667 0.000 2.085 162 E HA -0.271 4.079 4.350 0.001 0.000 0.194 162 E C 2.043 178.321 176.600 -0.536 0.000 0.994 162 E CA 1.372 57.139 56.400 -1.056 0.000 0.801 162 E CB -0.254 28.503 29.700 -1.571 0.000 0.743 162 E HN 0.624 nan 8.360 nan 0.000 0.453 163 A N 0.999 123.550 122.820 -0.447 0.000 1.933 163 A HA -0.145 4.176 4.320 0.001 0.000 0.218 163 A C 2.175 179.697 177.584 -0.102 0.000 1.175 163 A CA 1.271 53.138 52.037 -0.282 0.000 0.628 163 A CB -0.553 18.276 19.000 -0.286 0.000 0.814 163 A HN 0.362 nan 8.150 nan 0.000 0.444 164 I N -0.252 120.273 120.570 -0.076 0.000 2.142 164 I HA -0.265 3.906 4.170 0.001 0.000 0.240 164 I C 2.333 178.460 176.117 0.017 0.000 1.078 164 I CA 1.309 62.616 61.300 0.011 0.000 1.343 164 I CB -0.439 37.519 38.000 -0.071 0.000 1.046 164 I HN 0.296 nan 8.210 nan 0.000 0.405 165 L N -0.257 120.955 121.223 -0.018 0.000 2.127 165 L HA -0.246 4.095 4.340 0.001 0.000 0.211 165 L C 2.644 179.514 176.870 -0.001 0.000 1.089 165 L CA 1.338 56.189 54.840 0.019 0.000 0.757 165 L CB -0.516 41.592 42.059 0.081 0.000 0.899 165 L HN 0.324 nan 8.230 nan 0.000 0.434 166 M N -0.874 118.697 119.600 -0.048 0.000 2.132 166 M HA -0.153 4.328 4.480 0.001 0.000 0.263 166 M C 2.326 178.596 176.300 -0.048 0.000 1.065 166 M CA 1.335 56.595 55.300 -0.067 0.000 1.122 166 M CB -0.279 32.252 32.600 -0.115 0.000 1.365 166 M HN 0.087 nan 8.290 nan 0.000 0.411 167 V N 0.402 120.318 119.914 0.002 0.000 2.427 167 V HA -0.224 3.897 4.120 0.001 0.000 0.248 167 V C 1.905 178.030 176.094 0.053 0.000 1.051 167 V CA 1.718 64.041 62.300 0.038 0.000 1.048 167 V CB -0.799 31.110 31.823 0.143 0.000 0.666 167 V HN 0.483 nan 8.190 nan 0.000 0.456 168 E N -0.050 120.191 120.200 0.067 0.000 2.338 168 E HA -0.191 4.160 4.350 0.001 0.000 0.197 168 E C 1.951 178.563 176.600 0.020 0.000 1.007 168 E CA 0.793 57.226 56.400 0.055 0.000 0.849 168 E CB -0.069 29.661 29.700 0.051 0.000 0.774 168 E HN 0.708 nan 8.360 nan 0.000 0.506 169 E N 0.304 120.499 120.200 -0.009 0.000 2.435 169 E HA -0.056 4.295 4.350 0.001 0.000 0.195 169 E C 1.553 178.123 176.600 -0.051 0.000 1.029 169 E CA 0.418 56.799 56.400 -0.032 0.000 0.865 169 E CB 0.315 29.981 29.700 -0.056 0.000 0.833 169 E HN 0.038 nan 8.360 nan 0.000 0.510 170 K N 0.313 120.683 120.400 -0.050 0.000 2.329 170 K HA 0.108 4.428 4.320 0.001 0.000 0.198 170 K C 0.681 177.285 176.600 0.008 0.000 1.085 170 K CA 0.411 56.669 56.287 -0.048 0.000 0.961 170 K CB 0.568 33.015 32.500 -0.088 0.000 0.971 170 K HN -0.186 nan 8.250 nan 0.000 0.502 171 K N 1.569 121.986 120.400 0.027 0.000 2.756 171 K HA 0.113 4.434 4.320 0.001 0.000 0.218 171 K C 0.464 177.101 176.600 0.061 0.000 1.057 171 K CA -0.000 56.316 56.287 0.049 0.000 1.056 171 K CB 0.620 33.157 32.500 0.063 0.000 1.235 171 K HN 0.004 nan 8.250 nan 0.000 0.547 172 S N 1.376 117.103 115.700 0.045 0.000 2.428 172 S HA -0.237 4.233 4.470 0.001 0.000 0.240 172 S C 1.007 175.640 174.600 0.056 0.000 1.036 172 S CA 1.798 60.025 58.200 0.044 0.000 1.009 172 S CB -0.354 62.865 63.200 0.030 0.000 0.803 172 S HN 0.713 nan 8.310 nan 0.000 0.486 173 D N 0.514 120.953 120.400 0.065 0.000 2.402 173 D HA 0.422 5.062 4.640 0.001 0.000 0.216 173 D C 1.479 177.850 176.300 0.117 0.000 1.128 173 D CA 0.447 54.489 54.000 0.071 0.000 0.833 173 D CB -0.034 40.796 40.800 0.050 0.000 0.971 173 D HN 0.460 nan 8.370 nan 0.000 0.503 174 A N 0.636 123.552 122.820 0.159 0.000 2.084 174 A HA -0.140 4.181 4.320 0.001 0.000 0.221 174 A C 1.939 179.775 177.584 0.420 0.000 1.161 174 A CA 0.838 53.038 52.037 0.272 0.000 0.653 174 A CB -0.482 18.694 19.000 0.294 0.000 0.802 174 A HN 0.309 nan 8.150 nan 0.000 0.457 175 L N -0.566 120.816 121.223 0.265 0.000 2.591 175 L HA 0.213 4.554 4.340 0.001 0.000 0.228 175 L C 1.223 178.237 176.870 0.239 0.000 1.133 175 L CA 0.485 55.454 54.840 0.216 0.000 0.880 175 L CB -0.448 41.596 42.059 -0.024 0.000 1.033 175 L HN 0.239 nan 8.230 nan 0.000 0.450 176 S N -0.093 115.688 115.700 0.136 0.000 2.546 176 S HA 0.381 4.852 4.470 0.001 0.000 0.290 176 S C 1.275 175.789 174.600 -0.143 0.000 1.262 176 S CA 0.679 58.887 58.200 0.013 0.000 1.083 176 S CB -0.272 62.934 63.200 0.009 0.000 0.859 176 S HN 0.797 nan 8.310 nan 0.000 0.495 177 G N 4.014 112.684 108.800 -0.217 0.000 2.184 177 G HA2 -0.183 3.777 3.960 0.001 0.000 0.206 177 G HA3 -0.183 3.777 3.960 0.001 0.000 0.206 177 G C -0.052 174.471 174.900 -0.628 0.000 0.995 177 G CA -0.130 44.709 45.100 -0.436 0.000 0.651 177 G HN 0.674 nan 8.290 nan 0.000 0.511 178 F N 1.661 121.595 119.950 -0.026 0.000 2.530 178 F HA 0.370 4.898 4.527 0.001 0.000 0.318 178 F C -0.518 175.243 175.800 -0.063 0.000 1.356 178 F CA -1.988 55.981 58.000 -0.052 0.000 1.135 178 F CB 1.210 40.149 39.000 -0.102 0.000 1.315 178 F HN -0.071 nan 8.300 nan 0.000 0.549 179 P HA -0.263 nan 4.420 nan 0.000 0.217 179 P C 1.723 179.048 177.300 0.041 0.000 1.158 179 P CA 1.782 64.898 63.100 0.028 0.000 0.887 179 P CB 0.496 32.197 31.700 0.002 0.000 0.792 180 L N -1.435 119.817 121.223 0.048 0.000 2.083 180 L HA -0.126 4.215 4.340 0.001 0.000 0.209 180 L C 2.884 179.786 176.870 0.052 0.000 1.083 180 L CA 1.171 56.033 54.840 0.037 0.000 0.752 180 L CB -0.813 41.251 42.059 0.009 0.000 0.899 180 L HN -0.072 nan 8.230 nan 0.000 0.433 181 L N -1.019 120.219 121.223 0.024 0.000 2.156 181 L HA -0.152 4.188 4.340 0.001 0.000 0.208 181 L C 2.580 179.486 176.870 0.059 0.000 1.095 181 L CA 0.856 55.688 54.840 -0.014 0.000 0.770 181 L CB -0.405 41.524 42.059 -0.217 0.000 0.914 181 L HN 0.327 nan 8.230 nan 0.000 0.439 182 Q N -0.038 119.785 119.800 0.038 0.000 2.119 182 Q HA -0.142 4.198 4.340 0.001 0.000 0.201 182 Q C 2.405 178.427 176.000 0.036 0.000 0.972 182 Q CA 1.547 57.366 55.803 0.028 0.000 0.847 182 Q CB -0.145 28.605 28.738 0.021 0.000 0.903 182 Q HN 0.549 nan 8.270 nan 0.000 0.433 183 A N 0.066 122.916 122.820 0.049 0.000 1.970 183 A HA -0.106 4.214 4.320 0.001 0.000 0.216 183 A C 1.768 179.376 177.584 0.040 0.000 1.170 183 A CA 0.472 52.528 52.037 0.031 0.000 0.645 183 A CB -0.525 18.491 19.000 0.026 0.000 0.816 183 A HN 0.446 nan 8.150 nan 0.000 0.447 184 F N 0.931 120.842 119.950 -0.064 0.000 2.146 184 F HA -0.106 4.421 4.527 0.000 0.000 0.298 184 F C 2.144 177.914 175.800 -0.050 0.000 1.096 184 F CA 2.100 60.057 58.000 -0.071 0.000 1.275 184 F CB -0.061 38.892 39.000 -0.079 0.000 1.008 184 F HN 0.179 nan 8.300 nan 0.000 0.480 185 K N 0.283 120.713 120.400 0.050 0.000 2.103 185 K HA -0.261 4.060 4.320 0.001 0.000 0.207 185 K C 2.128 178.677 176.600 -0.086 0.000 1.048 185 K CA 1.585 57.857 56.287 -0.025 0.000 0.930 185 K CB -0.112 32.404 32.500 0.027 0.000 0.716 185 K HN 0.104 nan 8.250 nan 0.000 0.444 186 K N 0.961 121.320 120.400 -0.069 0.000 1.991 186 K HA -0.015 4.306 4.320 0.001 0.000 0.207 186 K C 2.104 178.644 176.600 -0.100 0.000 1.045 186 K CA 1.327 57.576 56.287 -0.063 0.000 0.937 186 K CB -0.135 32.341 32.500 -0.039 0.000 0.720 186 K HN 0.114 nan 8.250 nan 0.000 0.438 187 R N 0.210 120.620 120.500 -0.149 0.000 2.097 187 R HA -0.139 4.202 4.340 0.001 0.000 0.236 187 R C 2.142 178.335 176.300 -0.178 0.000 1.135 187 R CA 1.807 57.803 56.100 -0.174 0.000 0.934 187 R CB -0.683 29.465 30.300 -0.254 0.000 0.846 187 R HN 0.180 nan 8.270 nan 0.000 0.431 188 I N 0.793 121.170 120.570 -0.323 0.000 2.226 188 I HA -0.207 3.964 4.170 0.001 0.000 0.245 188 I C 2.157 178.232 176.117 -0.071 0.000 1.100 188 I CA 1.436 62.596 61.300 -0.233 0.000 1.374 188 I CB -1.341 36.372 38.000 -0.478 0.000 1.057 188 I HN 0.069 nan 8.210 nan 0.000 0.413 189 S N 0.805 116.467 115.700 -0.064 0.000 2.469 189 S HA -0.094 4.376 4.470 0.001 0.000 0.238 189 S C 2.065 176.665 174.600 0.000 0.000 0.998 189 S CA 1.148 59.353 58.200 0.008 0.000 0.957 189 S CB -0.144 63.063 63.200 0.011 0.000 0.764 189 S HN 0.452 nan 8.310 nan 0.000 0.514 190 S N 0.796 116.485 115.700 -0.018 0.000 2.478 190 S HA 0.253 4.723 4.470 0.001 0.000 0.222 190 S C 0.670 175.273 174.600 0.005 0.000 1.008 190 S CA -0.059 58.135 58.200 -0.009 0.000 0.928 190 S CB -0.107 63.082 63.200 -0.019 0.000 0.781 190 S HN 0.422 nan 8.310 nan 0.000 0.518 191 I N 3.422 124.003 120.570 0.018 0.000 2.742 191 I HA 0.011 4.182 4.170 0.001 0.000 0.287 191 I C -1.475 174.654 176.117 0.019 0.000 1.186 191 I CA -1.459 59.861 61.300 0.034 0.000 1.417 191 I CB 0.537 38.573 38.000 0.060 0.000 1.377 191 I HN 0.022 nan 8.210 nan 0.000 0.556 192 P HA -0.319 nan 4.420 nan 0.000 0.221 192 P C 1.628 178.925 177.300 -0.005 0.000 1.160 192 P CA 2.514 65.614 63.100 0.000 0.000 0.933 192 P CB -0.151 31.548 31.700 -0.002 0.000 0.793 193 T N -2.765 111.782 114.554 -0.011 0.000 2.684 193 T HA -0.174 4.176 4.350 0.001 0.000 0.267 193 T C 1.822 176.513 174.700 -0.015 0.000 1.036 193 T CA 1.545 63.629 62.100 -0.027 0.000 1.148 193 T CB -1.452 67.385 68.868 -0.051 0.000 0.863 193 T HN 0.046 nan 8.240 nan 0.000 0.436 194 I N 1.322 121.892 120.570 -0.001 0.000 2.252 194 I HA -0.100 4.071 4.170 0.001 0.000 0.245 194 I C 2.920 179.051 176.117 0.023 0.000 1.102 194 I CA 1.462 62.773 61.300 0.018 0.000 1.385 194 I CB -0.434 37.604 38.000 0.063 0.000 1.064 194 I HN 0.271 nan 8.210 nan 0.000 0.414 195 K N 1.571 121.978 120.400 0.012 0.000 2.103 195 K HA -0.252 4.069 4.320 0.001 0.000 0.207 195 K C 2.221 178.812 176.600 -0.014 0.000 1.048 195 K CA 1.572 57.858 56.287 -0.002 0.000 0.930 195 K CB -0.021 32.477 32.500 -0.004 0.000 0.716 195 K HN 0.142 nan 8.250 nan 0.000 0.444 196 K N -0.408 119.990 120.400 -0.002 0.000 2.103 196 K HA -0.137 4.184 4.320 0.001 0.000 0.204 196 K C 1.936 178.535 176.600 -0.000 0.000 1.052 196 K CA 1.003 57.285 56.287 -0.009 0.000 0.945 196 K CB -0.144 32.352 32.500 -0.005 0.000 0.722 196 K HN 0.103 nan 8.250 nan 0.000 0.443 197 F N 1.462 121.305 119.950 -0.178 0.000 2.234 197 F HA -0.046 4.482 4.527 0.002 0.000 0.299 197 F C 1.509 177.141 175.800 -0.279 0.000 1.087 197 F CA 1.055 58.899 58.000 -0.260 0.000 1.340 197 F CB 0.072 38.839 39.000 -0.387 0.000 1.031 197 F HN -0.044 nan 8.300 nan 0.000 0.500 198 L N -0.553 120.540 121.223 -0.216 0.000 2.341 198 L HA 0.128 4.469 4.340 0.001 0.000 0.214 198 L C 1.613 178.375 176.870 -0.180 0.000 1.115 198 L CA 0.175 54.873 54.840 -0.236 0.000 0.820 198 L CB -1.060 40.941 42.059 -0.097 0.000 0.944 198 L HN 0.067 nan 8.230 nan 0.000 0.452 199 A N 0.391 123.130 122.820 -0.136 0.000 2.366 199 A HA 0.333 4.654 4.320 0.001 0.000 0.250 199 A C -2.154 175.358 177.584 -0.121 0.000 1.099 199 A CA -0.837 51.139 52.037 -0.101 0.000 0.794 199 A CB -0.590 18.368 19.000 -0.069 0.000 1.056 199 A HN -0.036 nan 8.150 nan 0.000 0.499 200 P HA 0.369 nan 4.420 nan 0.000 0.272 200 P C 0.859 178.110 177.300 -0.082 0.000 1.223 200 P CA 1.396 64.446 63.100 -0.084 0.000 0.784 200 P CB 0.726 32.391 31.700 -0.058 0.000 0.923 201 G N 0.766 109.518 108.800 -0.080 0.000 2.179 201 G HA2 -0.255 3.705 3.960 0.001 0.000 0.260 201 G HA3 -0.255 3.705 3.960 0.001 0.000 0.260 201 G C 0.515 175.366 174.900 -0.081 0.000 0.977 201 G CA 0.463 45.523 45.100 -0.068 0.000 0.641 201 G HN 0.826 nan 8.290 nan 0.000 0.533 202 S N -0.838 114.789 115.700 -0.122 0.000 2.641 202 S HA 0.578 5.049 4.470 0.001 0.000 0.261 202 S C 1.001 175.528 174.600 -0.121 0.000 1.257 202 S CA 0.486 58.607 58.200 -0.132 0.000 0.983 202 S CB 1.243 64.303 63.200 -0.233 0.000 0.990 202 S HN 0.241 nan 8.310 nan 0.000 0.572 203 K N -0.312 120.063 120.400 -0.043 0.000 2.444 203 K HA 0.166 4.487 4.320 0.001 0.000 0.193 203 K C 0.816 177.450 176.600 0.057 0.000 1.024 203 K CA -0.181 56.157 56.287 0.085 0.000 1.077 203 K CB 0.026 32.647 32.500 0.201 0.000 0.833 203 K HN 0.468 nan 8.250 nan 0.000 0.517 204 R N 1.942 122.192 120.500 -0.417 0.000 2.538 204 R HA -0.035 4.306 4.340 0.001 0.000 0.282 204 R C -0.500 175.707 176.300 -0.155 0.000 1.009 204 R CA 0.442 56.196 56.100 -0.577 0.000 1.063 204 R CB 0.454 30.056 30.300 -1.164 0.000 0.945 204 R HN -0.190 nan 8.270 nan 0.000 0.414 205 K N 5.695 126.105 120.400 0.016 0.000 2.118 205 K HA 0.371 4.692 4.320 0.001 0.000 0.267 205 K C -2.140 174.457 176.600 -0.005 0.000 0.991 205 K CA -1.877 54.427 56.287 0.028 0.000 0.916 205 K CB 1.352 33.906 32.500 0.089 0.000 1.041 205 K HN 0.556 nan 8.250 nan 0.000 0.455 206 P HA 0.277 nan 4.420 nan 0.000 0.279 206 P C 0.104 177.367 177.300 -0.062 0.000 1.276 206 P CA -0.568 62.506 63.100 -0.042 0.000 0.801 206 P CB 0.650 32.323 31.700 -0.045 0.000 1.127 207 I N 0.497 121.031 120.570 -0.059 0.000 2.741 207 I HA -0.065 4.106 4.170 0.001 0.000 0.288 207 I C 0.904 176.958 176.117 -0.104 0.000 1.192 207 I CA 0.533 61.785 61.300 -0.080 0.000 1.426 207 I CB -0.234 37.728 38.000 -0.064 0.000 1.367 207 I HN 0.241 nan 8.210 nan 0.000 0.563 208 S N 5.586 121.181 115.700 -0.176 0.000 2.525 208 S HA 0.024 4.495 4.470 0.001 0.000 0.285 208 S C -0.005 174.550 174.600 -0.075 0.000 1.283 208 S CA -0.730 57.325 58.200 -0.241 0.000 1.072 208 S CB 0.176 63.056 63.200 -0.534 0.000 0.867 208 S HN 0.631 nan 8.310 nan 0.000 0.492 209 D N 1.810 122.198 120.400 -0.020 0.000 2.530 209 D HA 0.236 4.876 4.640 0.001 0.000 0.282 209 D C 0.503 176.800 176.300 -0.004 0.000 1.204 209 D CA -0.633 53.367 54.000 -0.000 0.000 1.093 209 D CB 0.101 40.902 40.800 0.003 0.000 1.154 209 D HN 0.233 nan 8.370 nan 0.000 0.593 210 D N -1.119 119.271 120.400 -0.018 0.000 2.183 210 D HA -0.126 4.514 4.640 0.001 0.000 0.203 210 D C 1.650 177.922 176.300 -0.046 0.000 0.969 210 D CA 0.861 54.833 54.000 -0.046 0.000 0.842 210 D CB -0.043 40.738 40.800 -0.031 0.000 0.957 210 D HN 0.473 nan 8.370 nan 0.000 0.484 211 K N 0.075 120.466 120.400 -0.014 0.000 2.097 211 K HA -0.213 4.108 4.320 0.001 0.000 0.206 211 K C 2.213 178.792 176.600 -0.034 0.000 1.049 211 K CA 0.815 57.092 56.287 -0.016 0.000 0.933 211 K CB -0.198 32.304 32.500 0.004 0.000 0.717 211 K HN 0.066 nan 8.250 nan 0.000 0.442 212 Y N 1.375 121.601 120.300 -0.123 0.000 2.097 212 Y HA -0.267 4.284 4.550 0.001 0.000 0.282 212 Y C 1.916 177.673 175.900 -0.239 0.000 1.152 212 Y CA 1.789 59.797 58.100 -0.155 0.000 1.136 212 Y CB -0.490 37.880 38.460 -0.151 0.000 0.975 212 Y HN -0.144 nan 8.280 nan 0.000 0.498 213 V N 1.254 120.978 119.914 -0.318 0.000 2.282 213 V HA -0.357 3.764 4.120 0.001 0.000 0.249 213 V C 2.451 178.378 176.094 -0.279 0.000 1.057 213 V CA 2.358 64.344 62.300 -0.524 0.000 1.032 213 V CB -0.933 30.571 31.823 -0.531 0.000 0.645 213 V HN 0.587 nan 8.190 nan 0.000 0.447 214 E N 0.376 120.473 120.200 -0.172 0.000 2.049 214 E HA -0.283 4.067 4.350 0.001 0.000 0.198 214 E C 2.158 178.688 176.600 -0.117 0.000 1.007 214 E CA 2.334 58.681 56.400 -0.088 0.000 0.809 214 E CB -0.354 29.317 29.700 -0.049 0.000 0.749 214 E HN 0.619 nan 8.360 nan 0.000 0.450 215 T N 0.758 115.210 114.554 -0.170 0.000 2.778 215 T HA -0.133 4.218 4.350 0.001 0.000 0.269 215 T C 1.942 176.484 174.700 -0.262 0.000 1.050 215 T CA 1.361 63.369 62.100 -0.154 0.000 1.137 215 T CB -0.176 68.613 68.868 -0.132 0.000 0.860 215 T HN 0.054 nan 8.240 nan 0.000 0.468 216 V N 1.174 120.776 119.914 -0.519 0.000 2.283 216 V HA -0.107 4.014 4.120 0.001 0.000 0.243 216 V C 2.592 178.517 176.094 -0.283 0.000 1.039 216 V CA 1.511 63.394 62.300 -0.695 0.000 1.016 216 V CB -0.493 30.933 31.823 -0.661 0.000 0.650 216 V HN 0.332 nan 8.190 nan 0.000 0.449 217 R N -0.285 120.133 120.500 -0.137 0.000 2.127 217 R HA -0.187 4.154 4.340 0.001 0.000 0.238 217 R C 2.479 178.747 176.300 -0.053 0.000 1.134 217 R CA 1.710 57.727 56.100 -0.137 0.000 0.975 217 R CB -0.347 29.954 30.300 0.001 0.000 0.865 217 R HN 0.473 nan 8.270 nan 0.000 0.447 218 R N 0.434 120.926 120.500 -0.014 0.000 2.075 218 R HA -0.053 4.288 4.340 0.001 0.000 0.226 218 R C 1.835 178.155 176.300 0.034 0.000 1.114 218 R CA 1.156 57.280 56.100 0.040 0.000 0.972 218 R CB 0.056 30.379 30.300 0.038 0.000 0.869 218 R HN 0.028 nan 8.270 nan 0.000 0.437 219 V N 1.083 121.008 119.914 0.018 0.000 2.488 219 V HA -0.116 4.004 4.120 0.001 0.000 0.246 219 V C 2.102 178.130 176.094 -0.111 0.000 1.046 219 V CA 1.304 63.629 62.300 0.042 0.000 1.053 219 V CB -0.157 31.774 31.823 0.181 0.000 0.679 219 V HN 0.324 nan 8.190 nan 0.000 0.458 220 L N -1.263 119.859 121.223 -0.169 0.000 2.513 220 L HA 0.273 4.614 4.340 0.001 0.000 0.222 220 L C 1.013 177.753 176.870 -0.215 0.000 1.096 220 L CA 0.061 54.725 54.840 -0.292 0.000 0.857 220 L CB -0.020 41.884 42.059 -0.259 0.000 1.026 220 L HN 0.222 nan 8.230 nan 0.000 0.469 221 R N -0.111 120.282 120.500 -0.178 0.000 3.531 221 R HA -0.163 4.178 4.340 0.001 0.000 0.280 221 R C -0.333 175.707 176.300 -0.433 0.000 1.130 221 R CA 0.618 56.655 56.100 -0.104 0.000 0.757 221 R CB -1.901 28.444 30.300 0.075 0.000 1.218 221 R HN 0.370 nan 8.270 nan 0.000 0.454 222 M N -2.031 117.068 119.600 -0.835 0.000 3.022 222 M HA 0.294 4.775 4.480 0.001 0.000 0.289 222 M C -0.262 175.381 176.300 -1.094 0.000 1.256 222 M CA -0.864 53.821 55.300 -1.026 0.000 0.750 222 M CB 0.653 32.521 32.600 -1.221 0.000 1.788 222 M HN 0.046 nan 8.290 nan 0.000 0.428 223 Y N -0.819 119.196 120.300 -0.475 0.000 3.007 223 Y HA -0.276 4.275 4.550 0.001 0.000 0.212 223 Y C 0.267 176.043 175.900 -0.206 0.000 1.180 223 Y CA 0.474 58.344 58.100 -0.384 0.000 1.076 223 Y CB -2.988 35.065 38.460 -0.677 0.000 1.254 223 Y HN 0.446 nan 8.280 nan 0.000 0.534 224 Y N -0.416 119.918 120.300 0.058 0.000 2.314 224 Y HA 0.046 4.597 4.550 0.001 0.000 0.294 224 Y C 1.473 177.418 175.900 0.076 0.000 1.119 224 Y CA 1.008 59.149 58.100 0.067 0.000 1.179 224 Y CB 0.376 38.845 38.460 0.015 0.000 1.025 224 Y HN 0.310 nan 8.280 nan 0.000 0.541 225 D N 0.020 120.543 120.400 0.205 0.000 2.502 225 D HA 0.253 4.893 4.640 0.001 0.000 0.301 225 D C -1.368 174.990 176.300 0.096 0.000 1.202 225 D CA -0.080 53.999 54.000 0.131 0.000 0.878 225 D CB 0.240 41.098 40.800 0.098 0.000 1.062 225 D HN -0.217 nan 8.370 nan 0.000 0.499 226 V N 3.864 123.843 119.914 0.108 0.000 2.470 226 V HA 0.214 4.335 4.120 0.001 0.000 0.276 226 V C 0.704 176.825 176.094 0.046 0.000 1.040 226 V CA -0.248 62.095 62.300 0.072 0.000 1.008 226 V CB 0.814 32.683 31.823 0.076 0.000 0.990 226 V HN 0.255 nan 8.190 nan 0.000 0.477 227 K N 6.249 126.663 120.400 0.023 0.000 2.087 227 K HA 0.533 4.854 4.320 0.001 0.000 0.255 227 K C -1.943 174.646 176.600 -0.018 0.000 0.988 227 K CA -1.676 54.611 56.287 0.000 0.000 0.915 227 K CB 1.189 33.687 32.500 -0.004 0.000 1.043 227 K HN 0.455 nan 8.250 nan 0.000 0.457 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 63.052 63.100 -0.079 0.000 0.800 228 P CB 0.000 31.644 31.700 -0.093 0.000 0.726