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 2hnk_1_A DATA FIRST_RESID 3 DATA SEQUENCE RKNISLTESL EEYIFRNSVR EPDSFLKLRK ETGTLXXXNM QISPEEGQFL DATA SEQUENCE NILTKISGAK RIIEIGTFTG YSSLCFASAL PEDGKILCCD VSEEWTNVAR DATA SEQUENCE KYWKENGLEN KIFLKLGSAL ETLQVLIDSK SAPSWASDFA FGPSSIDLFF DATA SEQUENCE LDADKENYPN YYPLILKLLK PGGLLIADNV LWDGSVADLS HQEPSTVGIR DATA SEQUENCE KFNELVYNDS LVDVSLVPIA DGVSLVRKRL EH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.300 176.300 0.001 0.000 0.893 3 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 3 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 4 K N 0.990 121.391 120.400 0.002 0.000 2.067 4 K HA 0.209 4.527 4.320 -0.003 0.000 0.203 4 K C 0.244 176.846 176.600 0.005 0.000 1.048 4 K CA 1.049 57.339 56.287 0.005 0.000 0.954 4 K CB 0.285 32.789 32.500 0.008 0.000 0.737 4 K HN 0.380 nan 8.250 nan 0.000 0.444 5 N N 0.842 119.544 118.700 0.003 0.000 2.456 5 N HA 0.136 4.874 4.740 -0.003 0.000 0.296 5 N C -0.525 174.983 175.510 -0.003 0.000 1.102 5 N CA -0.445 52.606 53.050 0.001 0.000 0.924 5 N CB 1.594 40.082 38.487 0.000 0.000 1.186 5 N HN 0.029 nan 8.380 nan 0.000 0.492 6 I N 1.013 121.580 120.570 -0.005 0.000 2.845 6 I HA -0.143 4.025 4.170 -0.003 0.000 0.296 6 I C 0.199 176.311 176.117 -0.009 0.000 1.216 6 I CA 0.630 61.925 61.300 -0.009 0.000 1.438 6 I CB 0.434 38.428 38.000 -0.011 0.000 1.342 6 I HN 0.350 nan 8.210 nan 0.000 0.577 7 S N 7.969 123.663 115.700 -0.011 0.000 2.481 7 S HA 0.339 4.807 4.470 -0.003 0.000 0.276 7 S C -0.154 174.440 174.600 -0.011 0.000 1.247 7 S CA -0.574 57.619 58.200 -0.011 0.000 1.053 7 S CB 0.300 63.493 63.200 -0.012 0.000 0.925 7 S HN 0.387 nan 8.310 nan 0.000 0.491 8 L N 3.779 124.997 121.223 -0.008 0.000 2.350 8 L HA 0.435 4.774 4.340 -0.003 0.000 0.275 8 L C 0.987 177.853 176.870 -0.006 0.000 1.099 8 L CA -0.468 54.370 54.840 -0.004 0.000 0.808 8 L CB 1.023 43.082 42.059 0.000 0.000 1.149 8 L HN 0.633 nan 8.230 nan 0.000 0.442 9 T N -2.428 112.124 114.554 -0.003 0.000 2.940 9 T HA 0.302 4.651 4.350 -0.003 0.000 0.288 9 T C 0.640 175.342 174.700 0.003 0.000 1.045 9 T CA -0.865 61.233 62.100 -0.004 0.000 1.018 9 T CB 1.690 70.554 68.868 -0.006 0.000 1.151 9 T HN 0.587 nan 8.240 nan 0.000 0.529 10 E N 0.374 120.572 120.200 -0.002 0.000 2.150 10 E HA -0.116 4.232 4.350 -0.003 0.000 0.193 10 E C 2.162 178.770 176.600 0.013 0.000 0.985 10 E CA 1.274 57.672 56.400 -0.003 0.000 0.814 10 E CB -0.042 29.648 29.700 -0.016 0.000 0.752 10 E HN 0.734 nan 8.360 nan 0.000 0.466 11 S N 0.629 116.340 115.700 0.019 0.000 2.414 11 S HA -0.083 4.385 4.470 -0.003 0.000 0.227 11 S C 1.990 176.635 174.600 0.075 0.000 1.022 11 S CA 0.271 58.495 58.200 0.040 0.000 0.958 11 S CB -0.011 63.205 63.200 0.027 0.000 0.797 11 S HN 0.130 nan 8.310 nan 0.000 0.493 12 L N 1.970 123.225 121.223 0.053 0.000 2.093 12 L HA 0.166 4.505 4.340 -0.003 0.000 0.208 12 L C 2.411 179.360 176.870 0.132 0.000 1.085 12 L CA 1.796 56.679 54.840 0.072 0.000 0.755 12 L CB -0.982 41.085 42.059 0.013 0.000 0.904 12 L HN 0.368 nan 8.230 nan 0.000 0.435 13 E N -0.845 119.408 120.200 0.087 0.000 2.110 13 E HA -0.280 4.068 4.350 -0.003 0.000 0.193 13 E C 1.953 178.628 176.600 0.126 0.000 0.988 13 E CA 1.143 57.598 56.400 0.091 0.000 0.804 13 E CB 0.039 29.763 29.700 0.040 0.000 0.745 13 E HN 0.463 nan 8.360 nan 0.000 0.458 14 E N 0.570 120.833 120.200 0.105 0.000 2.051 14 E HA -0.239 4.110 4.350 -0.003 0.000 0.192 14 E C 1.801 178.520 176.600 0.198 0.000 0.991 14 E CA 1.278 57.749 56.400 0.119 0.000 0.799 14 E CB -0.444 29.297 29.700 0.068 0.000 0.748 14 E HN 0.388 nan 8.360 nan 0.000 0.449 15 Y N 0.485 120.832 120.300 0.078 0.000 2.128 15 Y HA -0.190 4.358 4.550 -0.003 0.000 0.284 15 Y C 1.997 177.941 175.900 0.074 0.000 1.154 15 Y CA 2.172 60.313 58.100 0.067 0.000 1.149 15 Y CB -0.199 38.284 38.460 0.038 0.000 0.976 15 Y HN 0.076 nan 8.280 nan 0.000 0.505 16 I N -0.811 119.905 120.570 0.244 0.000 2.163 16 I HA -0.330 3.838 4.170 -0.003 0.000 0.243 16 I C 2.252 178.401 176.117 0.052 0.000 1.085 16 I CA 1.724 63.108 61.300 0.139 0.000 1.347 16 I CB -0.632 37.462 38.000 0.157 0.000 1.044 16 I HN 0.279 nan 8.210 nan 0.000 0.408 17 F N 1.888 121.821 119.950 -0.029 0.000 2.065 17 F HA -0.258 4.267 4.527 -0.003 0.000 0.298 17 F C 2.663 178.415 175.800 -0.081 0.000 1.112 17 F CA 1.778 59.754 58.000 -0.040 0.000 1.212 17 F CB -0.278 38.709 39.000 -0.021 0.000 0.975 17 F HN -0.167 nan 8.300 nan 0.000 0.476 18 R N -0.059 120.423 120.500 -0.030 0.000 2.189 18 R HA -0.060 4.278 4.340 -0.003 0.000 0.223 18 R C 1.201 177.333 176.300 -0.279 0.000 1.092 18 R CA 1.234 57.238 56.100 -0.160 0.000 0.989 18 R CB -0.303 29.947 30.300 -0.084 0.000 0.876 18 R HN 0.376 nan 8.270 nan 0.000 0.457 19 N N -0.868 117.632 118.700 -0.332 0.000 2.203 19 N HA 0.026 4.765 4.740 -0.003 0.000 0.207 19 N C 0.370 175.765 175.510 -0.192 0.000 1.130 19 N CA 0.529 53.395 53.050 -0.307 0.000 0.861 19 N CB 1.254 39.457 38.487 -0.474 0.000 1.005 19 N HN 0.181 nan 8.380 nan 0.000 0.507 20 S N -1.815 113.767 115.700 -0.197 0.000 2.917 20 S HA 0.119 4.588 4.470 -0.003 0.000 0.269 20 S C 0.336 174.825 174.600 -0.185 0.000 1.072 20 S CA -0.204 57.912 58.200 -0.140 0.000 0.967 20 S CB 0.606 63.765 63.200 -0.069 0.000 0.906 20 S HN -0.149 nan 8.310 nan 0.000 0.463 21 V N 4.034 123.755 119.914 -0.321 0.000 2.427 21 V HA 0.443 4.561 4.120 -0.003 0.000 0.268 21 V C -0.203 175.666 176.094 -0.374 0.000 1.046 21 V CA -0.183 61.894 62.300 -0.372 0.000 0.970 21 V CB 0.481 31.963 31.823 -0.568 0.000 1.001 21 V HN 0.388 nan 8.190 nan 0.000 0.476 22 R N 4.132 124.493 120.500 -0.233 0.000 2.477 22 R HA 0.379 4.718 4.340 -0.003 0.000 0.285 22 R C -0.315 175.873 176.300 -0.186 0.000 1.415 22 R CA -0.370 55.612 56.100 -0.196 0.000 1.446 22 R CB 1.358 31.565 30.300 -0.155 0.000 1.110 22 R HN 0.701 nan 8.270 nan 0.000 0.590 23 E N 3.349 123.455 120.200 -0.157 0.000 2.174 23 E HA 0.253 4.602 4.350 -0.003 0.000 0.282 23 E C -2.111 174.400 176.600 -0.148 0.000 0.992 23 E CA -2.192 54.127 56.400 -0.135 0.000 0.803 23 E CB 1.100 30.821 29.700 0.036 0.000 1.090 23 E HN 0.126 nan 8.360 nan 0.000 0.396 24 P HA -0.015 nan 4.420 nan 0.000 0.266 24 P C -0.020 177.295 177.300 0.025 0.000 1.195 24 P CA -0.032 62.947 63.100 -0.201 0.000 0.768 24 P CB 0.666 32.108 31.700 -0.430 0.000 0.838 25 D N 0.917 121.358 120.400 0.068 0.000 2.182 25 D HA -0.163 4.475 4.640 -0.003 0.000 0.201 25 D C 1.839 178.261 176.300 0.203 0.000 0.986 25 D CA 1.591 55.663 54.000 0.120 0.000 0.847 25 D CB -0.132 40.721 40.800 0.089 0.000 0.942 25 D HN 0.236 nan 8.370 nan 0.000 0.467 26 S N -1.475 114.388 115.700 0.271 0.000 2.368 26 S HA -0.135 4.333 4.470 -0.003 0.000 0.225 26 S C 1.803 176.636 174.600 0.389 0.000 1.030 26 S CA 0.809 59.233 58.200 0.373 0.000 0.999 26 S CB -0.454 62.989 63.200 0.405 0.000 0.844 26 S HN 0.219 nan 8.310 nan 0.000 0.459 27 F N 1.472 121.468 119.950 0.076 0.000 2.134 27 F HA 0.047 4.572 4.527 -0.002 0.000 0.299 27 F C 2.081 177.979 175.800 0.162 0.000 1.097 27 F CA 0.646 58.686 58.000 0.067 0.000 1.264 27 F CB -1.172 37.855 39.000 0.045 0.000 1.001 27 F HN 0.256 nan 8.300 nan 0.000 0.479 28 L N 0.734 122.160 121.223 0.339 0.000 2.012 28 L HA -0.200 4.138 4.340 -0.003 0.000 0.210 28 L C 2.326 179.274 176.870 0.129 0.000 1.073 28 L CA 1.963 56.928 54.840 0.207 0.000 0.748 28 L CB -1.000 41.160 42.059 0.168 0.000 0.891 28 L HN 0.117 nan 8.230 nan 0.000 0.431 29 K N -0.883 119.607 120.400 0.149 0.000 2.063 29 K HA -0.235 4.083 4.320 -0.003 0.000 0.208 29 K C 2.155 178.781 176.600 0.043 0.000 1.048 29 K CA 1.908 58.283 56.287 0.147 0.000 0.928 29 K CB -0.416 32.242 32.500 0.262 0.000 0.713 29 K HN 0.357 nan 8.250 nan 0.000 0.442 30 L N 1.540 122.624 121.223 -0.232 0.000 2.042 30 L HA -0.167 4.171 4.340 -0.003 0.000 0.210 30 L C 2.060 178.782 176.870 -0.245 0.000 1.076 30 L CA 1.651 56.103 54.840 -0.646 0.000 0.749 30 L CB -0.412 40.997 42.059 -1.084 0.000 0.893 30 L HN 0.131 nan 8.230 nan 0.000 0.432 31 R N -0.242 120.197 120.500 -0.102 0.000 2.073 31 R HA -0.155 4.183 4.340 -0.003 0.000 0.234 31 R C 2.296 178.551 176.300 -0.075 0.000 1.134 31 R CA 1.770 57.805 56.100 -0.108 0.000 0.952 31 R CB -0.438 29.795 30.300 -0.111 0.000 0.850 31 R HN 0.422 nan 8.270 nan 0.000 0.433 32 K N 0.685 121.067 120.400 -0.031 0.000 2.063 32 K HA -0.227 4.091 4.320 -0.003 0.000 0.208 32 K C 2.151 178.745 176.600 -0.010 0.000 1.048 32 K CA 1.650 57.930 56.287 -0.011 0.000 0.928 32 K CB -0.111 32.401 32.500 0.020 0.000 0.713 32 K HN 0.271 nan 8.250 nan 0.000 0.442 33 E N 0.389 120.588 120.200 -0.003 0.000 2.031 33 E HA -0.165 4.184 4.350 -0.003 0.000 0.193 33 E C 1.723 178.303 176.600 -0.034 0.000 0.994 33 E CA 1.787 58.196 56.400 0.014 0.000 0.800 33 E CB 0.061 29.809 29.700 0.080 0.000 0.752 33 E HN 0.163 nan 8.360 nan 0.000 0.447 34 T N -0.059 114.434 114.554 -0.102 0.000 2.759 34 T HA -0.150 4.199 4.350 -0.003 0.000 0.269 34 T C 1.733 176.379 174.700 -0.090 0.000 1.042 34 T CA 1.151 63.155 62.100 -0.160 0.000 1.140 34 T CB -0.724 68.021 68.868 -0.206 0.000 0.864 34 T HN 0.448 nan 8.240 nan 0.000 0.455 35 G N 1.550 110.313 108.800 -0.061 0.000 2.475 35 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.220 35 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.220 35 G C 1.798 176.686 174.900 -0.019 0.000 1.125 35 G CA 1.696 46.773 45.100 -0.039 0.000 0.755 35 G HN 0.636 nan 8.290 nan 0.000 0.565 36 T N -1.074 113.475 114.554 -0.008 0.000 3.035 36 T HA 0.259 4.607 4.350 -0.003 0.000 0.268 36 T C 0.941 175.659 174.700 0.030 0.000 1.109 36 T CA 0.990 63.098 62.100 0.013 0.000 1.119 36 T CB -0.348 68.535 68.868 0.026 0.000 0.900 36 T HN 0.312 nan 8.240 nan 0.000 0.503 42 M N 1.442 120.981 119.600 -0.102 0.000 2.629 42 M HA -0.068 4.411 4.480 -0.003 0.000 0.257 42 M C 0.133 176.395 176.300 -0.063 0.000 1.071 42 M CA 0.983 56.164 55.300 -0.198 0.000 1.077 42 M CB 0.013 32.252 32.600 -0.601 0.000 1.423 42 M HN 0.306 nan 8.290 nan 0.000 0.508 43 Q N 0.707 120.546 119.800 0.065 0.000 2.241 43 Q HA 0.563 4.902 4.340 -0.003 0.000 0.262 43 Q C -0.073 175.941 176.000 0.024 0.000 1.014 43 Q CA -1.040 54.831 55.803 0.113 0.000 0.885 43 Q CB 1.146 29.961 28.738 0.127 0.000 1.311 43 Q HN 0.443 nan 8.270 nan 0.000 0.461 44 I N -0.759 119.828 120.570 0.028 0.000 3.079 44 I HA 0.353 4.521 4.170 -0.003 0.000 0.295 44 I C 0.017 176.048 176.117 -0.142 0.000 1.094 44 I CA -0.850 60.455 61.300 0.009 0.000 1.295 44 I CB 1.028 39.106 38.000 0.131 0.000 1.443 44 I HN 0.808 nan 8.210 nan 0.000 0.607 45 S N 2.265 117.929 115.700 -0.060 0.000 2.603 45 S HA 0.354 4.822 4.470 -0.003 0.000 0.268 45 S C -1.549 173.026 174.600 -0.040 0.000 1.317 45 S CA -1.044 57.116 58.200 -0.066 0.000 1.012 45 S CB 0.741 63.947 63.200 0.010 0.000 0.926 45 S HN 0.658 nan 8.310 nan 0.000 0.539 46 P HA -0.096 nan 4.420 nan 0.000 0.218 46 P C 0.845 178.260 177.300 0.191 0.000 1.148 46 P CA 1.174 64.390 63.100 0.194 0.000 0.822 46 P CB 0.017 31.878 31.700 0.268 0.000 0.784 47 E N 0.286 120.578 120.200 0.154 0.000 2.077 47 E HA -0.198 4.151 4.350 -0.003 0.000 0.193 47 E C 2.192 178.876 176.600 0.139 0.000 0.989 47 E CA 1.262 57.736 56.400 0.123 0.000 0.800 47 E CB -0.657 29.104 29.700 0.101 0.000 0.746 47 E HN 0.438 nan 8.360 nan 0.000 0.452 48 E N -0.109 120.175 120.200 0.141 0.000 2.072 48 E HA -0.136 4.213 4.350 -0.003 0.000 0.191 48 E C 2.188 178.903 176.600 0.192 0.000 0.985 48 E CA 1.058 57.575 56.400 0.195 0.000 0.801 48 E CB -0.310 29.497 29.700 0.179 0.000 0.750 48 E HN 0.293 nan 8.360 nan 0.000 0.452 49 G N 0.940 109.858 108.800 0.197 0.000 2.513 49 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.219 49 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.219 49 G C 1.608 176.544 174.900 0.060 0.000 1.160 49 G CA 0.802 46.007 45.100 0.175 0.000 0.767 49 G HN 0.238 nan 8.290 nan 0.000 0.571 50 Q N -0.855 119.013 119.800 0.113 0.000 2.311 50 Q HA 0.016 4.354 4.340 -0.003 0.000 0.203 50 Q C 2.166 178.231 176.000 0.108 0.000 0.954 50 Q CA 0.336 56.179 55.803 0.066 0.000 0.885 50 Q CB -0.183 28.585 28.738 0.049 0.000 0.963 50 Q HN 0.511 nan 8.270 nan 0.000 0.471 51 F N 1.048 120.992 119.950 -0.009 0.000 2.102 51 F HA -0.168 4.357 4.527 -0.003 0.000 0.298 51 F C 1.856 177.647 175.800 -0.016 0.000 1.105 51 F CA 1.141 59.144 58.000 0.005 0.000 1.239 51 F CB -0.370 38.650 39.000 0.033 0.000 0.991 51 F HN -0.015 nan 8.300 nan 0.000 0.474 52 L N 0.073 121.205 121.223 -0.151 0.000 2.083 52 L HA -0.242 4.096 4.340 -0.003 0.000 0.209 52 L C 2.540 179.253 176.870 -0.261 0.000 1.083 52 L CA 1.493 56.132 54.840 -0.336 0.000 0.752 52 L CB -1.033 40.636 42.059 -0.649 0.000 0.899 52 L HN 0.288 nan 8.230 nan 0.000 0.433 53 N N 1.189 119.769 118.700 -0.200 0.000 2.043 53 N HA -0.244 4.495 4.740 -0.003 0.000 0.193 53 N C 2.001 177.475 175.510 -0.060 0.000 1.037 53 N CA 1.789 54.773 53.050 -0.109 0.000 0.851 53 N CB -0.047 38.397 38.487 -0.071 0.000 1.027 53 N HN 0.307 nan 8.380 nan 0.000 0.422 54 I N 0.917 121.453 120.570 -0.057 0.000 2.315 54 I HA -0.213 3.956 4.170 -0.003 0.000 0.248 54 I C 2.208 178.287 176.117 -0.063 0.000 1.117 54 I CA 0.602 61.880 61.300 -0.036 0.000 1.404 54 I CB 0.016 38.023 38.000 0.011 0.000 1.071 54 I HN 0.178 nan 8.210 nan 0.000 0.419 55 L N -0.237 120.895 121.223 -0.150 0.000 2.083 55 L HA -0.232 4.107 4.340 -0.003 0.000 0.209 55 L C 2.459 179.307 176.870 -0.037 0.000 1.083 55 L CA 1.595 56.349 54.840 -0.144 0.000 0.752 55 L CB -0.939 40.946 42.059 -0.290 0.000 0.899 55 L HN 0.241 nan 8.230 nan 0.000 0.433 56 T N -0.386 114.175 114.554 0.013 0.000 2.684 56 T HA -0.197 4.151 4.350 -0.003 0.000 0.267 56 T C 1.911 176.628 174.700 0.027 0.000 1.036 56 T CA 1.363 63.503 62.100 0.066 0.000 1.148 56 T CB -0.064 68.893 68.868 0.149 0.000 0.863 56 T HN 0.324 nan 8.240 nan 0.000 0.436 57 K N 0.502 120.909 120.400 0.012 0.000 2.031 57 K HA 0.116 4.435 4.320 -0.003 0.000 0.205 57 K C 2.305 178.907 176.600 0.003 0.000 1.049 57 K CA 0.943 57.234 56.287 0.007 0.000 0.939 57 K CB -0.331 32.170 32.500 0.002 0.000 0.717 57 K HN 0.280 nan 8.250 nan 0.000 0.438 58 I N 1.758 122.327 120.570 -0.001 0.000 2.151 58 I HA -0.339 3.829 4.170 -0.003 0.000 0.243 58 I C 2.591 178.710 176.117 0.003 0.000 1.080 58 I CA 1.719 63.020 61.300 0.002 0.000 1.339 58 I CB -0.454 37.546 38.000 0.000 0.000 1.039 58 I HN 0.232 nan 8.210 nan 0.000 0.409 59 S N 0.471 116.172 115.700 0.002 0.000 2.453 59 S HA 0.024 4.493 4.470 -0.003 0.000 0.231 59 S C 1.792 176.391 174.600 -0.002 0.000 1.005 59 S CA 0.586 58.788 58.200 0.003 0.000 0.949 59 S CB -0.202 63.001 63.200 0.006 0.000 0.774 59 S HN 0.660 nan 8.310 nan 0.000 0.510 60 G N 1.176 109.975 108.800 -0.002 0.000 2.160 60 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.251 60 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.251 60 G C 0.234 175.123 174.900 -0.017 0.000 1.008 60 G CA 0.119 45.214 45.100 -0.008 0.000 0.724 60 G HN 1.352 nan 8.290 nan 0.000 0.514 61 A N -0.635 122.176 122.820 -0.016 0.000 2.511 61 A HA 0.608 4.927 4.320 -0.003 0.000 0.242 61 A C 1.186 178.746 177.584 -0.039 0.000 1.069 61 A CA 1.203 53.219 52.037 -0.035 0.000 0.763 61 A CB 0.307 19.285 19.000 -0.038 0.000 1.001 61 A HN 0.484 nan 8.150 nan 0.000 0.498 62 K N 0.598 120.957 120.400 -0.068 0.000 2.450 62 K HA 0.129 4.447 4.320 -0.003 0.000 0.206 62 K C -0.279 176.255 176.600 -0.110 0.000 1.148 62 K CA 0.051 56.296 56.287 -0.070 0.000 1.014 62 K CB 0.573 33.028 32.500 -0.075 0.000 0.966 62 K HN 0.533 nan 8.250 nan 0.000 0.566 63 R N 1.295 121.694 120.500 -0.168 0.000 2.473 63 R HA 0.451 4.790 4.340 -0.003 0.000 0.303 63 R C -0.866 175.332 176.300 -0.169 0.000 1.002 63 R CA -0.323 55.618 56.100 -0.266 0.000 0.884 63 R CB 1.079 31.037 30.300 -0.570 0.000 1.173 63 R HN 0.035 nan 8.270 nan 0.000 0.464 64 I N 4.088 124.640 120.570 -0.029 0.000 2.474 64 I HA 0.501 4.670 4.170 -0.003 0.000 0.294 64 I C 0.126 176.156 176.117 -0.145 0.000 1.005 64 I CA -0.875 60.314 61.300 -0.186 0.000 1.113 64 I CB 2.101 39.922 38.000 -0.299 0.000 1.289 64 I HN 0.328 nan 8.210 nan 0.000 0.436 65 I N 4.815 125.108 120.570 -0.462 0.000 2.406 65 I HA 0.305 4.473 4.170 -0.003 0.000 0.290 65 I C -0.227 175.713 176.117 -0.295 0.000 0.999 65 I CA -0.484 60.551 61.300 -0.442 0.000 1.124 65 I CB 1.866 39.459 38.000 -0.677 0.000 1.289 65 I HN 0.601 nan 8.210 nan 0.000 0.441 66 E N 7.225 127.356 120.200 -0.115 0.000 2.133 66 E HA 0.455 4.804 4.350 -0.003 0.000 0.274 66 E C -1.074 175.564 176.600 0.063 0.000 0.930 66 E CA -0.630 55.805 56.400 0.059 0.000 0.770 66 E CB 1.177 30.987 29.700 0.184 0.000 1.104 66 E HN 0.501 nan 8.360 nan 0.000 0.403 67 I N 4.557 125.142 120.570 0.025 0.000 2.310 67 I HA 0.416 4.584 4.170 -0.003 0.000 0.287 67 I C 0.186 176.236 176.117 -0.111 0.000 1.073 67 I CA -0.211 61.030 61.300 -0.099 0.000 1.216 67 I CB 1.072 38.884 38.000 -0.315 0.000 1.415 67 I HN 0.757 nan 8.210 nan 0.000 0.480 68 G N 3.252 112.056 108.800 0.006 0.000 3.224 68 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.684 68 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.684 68 G C -0.106 174.910 174.900 0.193 0.000 1.180 68 G CA -0.377 44.760 45.100 0.062 0.000 1.099 68 G HN 0.509 nan 8.290 nan 0.000 0.476 69 T N 2.690 117.394 114.554 0.251 0.000 3.056 69 T HA 0.412 4.760 4.350 -0.003 0.000 0.243 69 T C 1.272 176.196 174.700 0.373 0.000 0.995 69 T CA 1.101 63.397 62.100 0.327 0.000 1.091 69 T CB 0.009 69.074 68.868 0.329 0.000 0.990 69 T HN 1.659 nan 8.240 nan 0.000 0.464 70 F N 1.776 121.812 119.950 0.143 0.000 2.184 70 F HA -0.395 4.131 4.527 -0.003 0.000 0.318 70 F C 1.689 177.545 175.800 0.093 0.000 0.994 70 F CA 2.042 60.091 58.000 0.082 0.000 0.913 70 F CB -1.336 37.637 39.000 -0.045 0.000 4.133 70 F HN 0.252 nan 8.300 nan 0.000 0.138 71 T N -0.438 113.819 114.554 -0.495 0.000 3.148 71 T HA 0.461 4.810 4.350 -0.003 0.000 0.253 71 T C 1.388 175.966 174.700 -0.202 0.000 1.134 71 T CA 1.046 62.889 62.100 -0.428 0.000 1.051 71 T CB -0.291 68.162 68.868 -0.692 0.000 0.959 71 T HN 2.164 nan 8.240 nan 0.000 0.525 72 G N 0.149 108.936 108.800 -0.021 0.000 2.154 72 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.186 72 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.186 72 G C 0.223 175.180 174.900 0.095 0.000 1.000 72 G CA 0.148 45.299 45.100 0.085 0.000 0.664 72 G HN 0.478 nan 8.290 nan 0.000 0.513 73 Y N 2.421 122.692 120.300 -0.047 0.000 2.145 73 Y HA -0.132 4.416 4.550 -0.003 0.000 0.286 73 Y C 2.943 178.789 175.900 -0.090 0.000 1.145 73 Y CA 3.148 61.174 58.100 -0.123 0.000 1.148 73 Y CB -0.122 38.278 38.460 -0.100 0.000 0.981 73 Y HN 0.549 nan 8.280 nan 0.000 0.507 74 S N -0.694 115.102 115.700 0.160 0.000 2.368 74 S HA -0.235 4.233 4.470 -0.003 0.000 0.225 74 S C 2.204 176.763 174.600 -0.068 0.000 1.030 74 S CA 1.277 59.433 58.200 -0.074 0.000 0.999 74 S CB -1.314 61.866 63.200 -0.034 0.000 0.844 74 S HN 0.613 nan 8.310 nan 0.000 0.459 75 S N 2.072 117.907 115.700 0.225 0.000 2.383 75 S HA -0.054 4.414 4.470 -0.003 0.000 0.229 75 S C 1.815 176.493 174.600 0.130 0.000 1.030 75 S CA 1.084 59.472 58.200 0.314 0.000 1.002 75 S CB -0.822 62.651 63.200 0.454 0.000 0.829 75 S HN 0.336 nan 8.310 nan 0.000 0.467 76 L N 1.439 122.657 121.223 -0.008 0.000 2.093 76 L HA 0.046 4.384 4.340 -0.003 0.000 0.208 76 L C 2.673 179.435 176.870 -0.180 0.000 1.085 76 L CA 1.163 55.880 54.840 -0.205 0.000 0.755 76 L CB -1.033 40.615 42.059 -0.685 0.000 0.904 76 L HN 0.504 nan 8.230 nan 0.000 0.435 77 C N -1.439 117.709 119.300 -0.253 0.000 2.446 77 C HA -0.144 4.314 4.460 -0.003 0.000 0.277 77 C C 2.550 177.450 174.990 -0.151 0.000 1.275 77 C CA 0.409 59.331 59.018 -0.160 0.000 1.727 77 C CB -1.259 26.274 27.740 -0.346 0.000 2.010 77 C HN 0.477 nan 8.230 nan 0.000 0.486 78 F N 1.715 121.631 119.950 -0.056 0.000 2.102 78 F HA -0.139 4.386 4.527 -0.003 0.000 0.298 78 F C 2.665 178.442 175.800 -0.038 0.000 1.105 78 F CA 1.314 59.280 58.000 -0.057 0.000 1.239 78 F CB -0.629 38.331 39.000 -0.068 0.000 0.991 78 F HN 0.150 nan 8.300 nan 0.000 0.474 79 A N -0.002 122.901 122.820 0.137 0.000 1.933 79 A HA -0.203 4.115 4.320 -0.003 0.000 0.218 79 A C 2.244 179.862 177.584 0.057 0.000 1.175 79 A CA 2.056 54.120 52.037 0.044 0.000 0.628 79 A CB -1.063 17.898 19.000 -0.065 0.000 0.814 79 A HN 0.425 nan 8.150 nan 0.000 0.444 80 S N -0.398 115.352 115.700 0.085 0.000 2.436 80 S HA 0.255 4.723 4.470 -0.003 0.000 0.228 80 S C 1.988 176.625 174.600 0.062 0.000 1.014 80 S CA 0.908 59.165 58.200 0.095 0.000 0.950 80 S CB -0.368 62.938 63.200 0.177 0.000 0.784 80 S HN 0.780 nan 8.310 nan 0.000 0.504 81 A N 1.678 124.533 122.820 0.059 0.000 1.968 81 A HA 0.332 4.651 4.320 -0.003 0.000 0.217 81 A C 1.111 178.724 177.584 0.048 0.000 1.169 81 A CA 0.287 52.349 52.037 0.042 0.000 0.638 81 A CB -0.668 18.357 19.000 0.040 0.000 0.812 81 A HN 0.536 nan 8.150 nan 0.000 0.446 82 L N 1.394 122.655 121.223 0.063 0.000 2.483 82 L HA 0.130 4.468 4.340 -0.003 0.000 0.276 82 L C -1.664 175.225 176.870 0.032 0.000 1.213 82 L CA -1.577 53.292 54.840 0.049 0.000 0.843 82 L CB 0.253 42.344 42.059 0.055 0.000 1.107 82 L HN 0.223 nan 8.230 nan 0.000 0.487 83 P HA -0.016 nan 4.420 nan 0.000 0.274 83 P C 0.242 177.553 177.300 0.020 0.000 1.260 83 P CA -0.375 62.735 63.100 0.016 0.000 0.793 83 P CB 0.583 32.287 31.700 0.007 0.000 1.048 84 E N 0.369 120.579 120.200 0.016 0.000 2.147 84 E HA -0.252 4.097 4.350 -0.003 0.000 0.199 84 E C 0.938 177.552 176.600 0.024 0.000 1.005 84 E CA 1.834 58.245 56.400 0.019 0.000 0.810 84 E CB -0.171 29.538 29.700 0.014 0.000 0.736 84 E HN 0.461 nan 8.360 nan 0.000 0.460 85 D N -0.760 119.651 120.400 0.019 0.000 2.328 85 D HA 0.049 4.687 4.640 -0.003 0.000 0.221 85 D C 0.599 176.914 176.300 0.024 0.000 1.072 85 D CA 0.150 54.163 54.000 0.021 0.000 0.850 85 D CB -0.174 40.630 40.800 0.007 0.000 0.922 85 D HN 0.124 nan 8.370 nan 0.000 0.516 86 G N 0.013 108.829 108.800 0.027 0.000 2.476 86 G HA2 0.480 4.438 3.960 -0.003 0.000 0.269 86 G HA3 0.480 4.438 3.960 -0.003 0.000 0.269 86 G C -0.536 174.409 174.900 0.076 0.000 1.195 86 G CA -0.567 44.551 45.100 0.029 0.000 0.843 86 G HN 0.052 nan 8.290 nan 0.000 0.545 87 K N 0.093 120.555 120.400 0.104 0.000 2.469 87 K HA 0.536 4.854 4.320 -0.003 0.000 0.254 87 K C -1.241 175.532 176.600 0.289 0.000 0.939 87 K CA -0.657 55.774 56.287 0.239 0.000 0.812 87 K CB 3.023 35.754 32.500 0.385 0.000 1.301 87 K HN 0.438 nan 8.250 nan 0.000 0.433 88 I N 2.956 123.637 120.570 0.185 0.000 2.498 88 I HA 0.370 4.539 4.170 -0.003 0.000 0.290 88 I C -1.684 174.287 176.117 -0.243 0.000 1.032 88 I CA -1.288 60.016 61.300 0.007 0.000 1.073 88 I CB 1.211 39.174 38.000 -0.062 0.000 1.251 88 I HN 0.514 nan 8.210 nan 0.000 0.426 89 L N 8.482 129.364 121.223 -0.570 0.000 2.282 89 L HA 0.545 4.883 4.340 -0.003 0.000 0.288 89 L C -1.154 175.583 176.870 -0.222 0.000 1.033 89 L CA 0.065 54.560 54.840 -0.575 0.000 0.807 89 L CB 0.932 42.382 42.059 -1.014 0.000 1.209 89 L HN 0.680 nan 8.230 nan 0.000 0.423 90 C N 3.986 123.235 119.300 -0.085 0.000 2.319 90 C HA 0.603 5.061 4.460 -0.003 0.000 0.335 90 C C -0.195 174.824 174.990 0.049 0.000 1.274 90 C CA -0.800 58.247 59.018 0.047 0.000 1.806 90 C CB 0.086 27.946 27.740 0.201 0.000 2.329 90 C HN 0.888 nan 8.230 nan 0.000 0.524 91 C N 3.371 122.701 119.300 0.050 0.000 2.319 91 C HA 0.708 5.167 4.460 -0.003 0.000 0.323 91 C C -0.313 174.713 174.990 0.060 0.000 1.277 91 C CA -0.337 58.693 59.018 0.020 0.000 1.517 91 C CB -0.188 27.554 27.740 0.004 0.000 2.206 91 C HN 0.873 nan 8.230 nan 0.000 0.486 92 D N 0.651 121.089 120.400 0.063 0.000 2.655 92 D HA 0.289 4.927 4.640 -0.003 0.000 0.229 92 D C 0.532 176.880 176.300 0.079 0.000 1.229 92 D CA -0.351 53.711 54.000 0.103 0.000 0.807 92 D CB 2.694 43.593 40.800 0.166 0.000 1.514 92 D HN 0.355 nan 8.370 nan 0.000 0.444 93 V N -0.036 119.939 119.914 0.102 0.000 3.235 93 V HA 0.169 4.287 4.120 -0.003 0.000 0.259 93 V C 0.877 177.012 176.094 0.069 0.000 1.133 93 V CA 0.441 62.787 62.300 0.076 0.000 1.128 93 V CB 0.243 32.116 31.823 0.083 0.000 0.757 93 V HN 0.302 nan 8.190 nan 0.000 0.469 94 S N 0.663 116.430 115.700 0.112 0.000 2.438 94 S HA 0.278 4.747 4.470 -0.003 0.000 0.316 94 S C 0.886 175.494 174.600 0.013 0.000 1.084 94 S CA -0.450 57.786 58.200 0.061 0.000 1.107 94 S CB 1.080 64.378 63.200 0.164 0.000 0.981 94 S HN 0.527 nan 8.310 nan 0.000 0.466 95 E N 3.469 123.638 120.200 -0.051 0.000 2.077 95 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 95 E C 1.548 178.075 176.600 -0.121 0.000 0.989 95 E CA 1.337 57.697 56.400 -0.067 0.000 0.800 95 E CB -0.065 29.592 29.700 -0.072 0.000 0.746 95 E HN 0.944 nan 8.360 nan 0.000 0.452 96 E N -0.400 119.654 120.200 -0.243 0.000 2.058 96 E HA -0.199 4.150 4.350 -0.003 0.000 0.194 96 E C 1.900 178.320 176.600 -0.301 0.000 0.997 96 E CA 1.671 57.836 56.400 -0.393 0.000 0.801 96 E CB -0.279 28.997 29.700 -0.706 0.000 0.746 96 E HN 0.387 nan 8.360 nan 0.000 0.450 97 W N 0.403 121.686 121.300 -0.029 0.000 2.443 97 W HA -0.072 4.587 4.660 -0.000 0.000 0.296 97 W C 2.711 179.137 176.519 -0.155 0.000 1.202 97 W CA 0.966 58.251 57.345 -0.101 0.000 1.312 97 W CB -0.357 29.108 29.460 0.008 0.000 1.120 97 W HN 0.181 nan 8.180 nan 0.000 0.536 98 T N -2.290 112.325 114.554 0.100 0.000 3.007 98 T HA -0.133 4.216 4.350 -0.003 0.000 0.270 98 T C 1.170 175.747 174.700 -0.205 0.000 1.107 98 T CA 1.424 63.482 62.100 -0.070 0.000 1.118 98 T CB -0.767 68.105 68.868 0.006 0.000 0.889 98 T HN 0.261 nan 8.240 nan 0.000 0.506 99 N N 0.856 119.482 118.700 -0.123 0.000 2.120 99 N HA -0.069 4.670 4.740 -0.003 0.000 0.188 99 N C 1.733 177.153 175.510 -0.151 0.000 1.024 99 N CA 1.158 54.127 53.050 -0.135 0.000 0.852 99 N CB -0.271 38.155 38.487 -0.102 0.000 1.003 99 N HN 0.224 nan 8.380 nan 0.000 0.424 100 V N 1.371 121.229 119.914 -0.093 0.000 2.358 100 V HA -0.194 3.924 4.120 -0.003 0.000 0.246 100 V C 2.374 178.388 176.094 -0.132 0.000 1.047 100 V CA 1.778 64.050 62.300 -0.047 0.000 1.035 100 V CB -0.874 30.964 31.823 0.025 0.000 0.658 100 V HN 0.322 nan 8.190 nan 0.000 0.452 101 A N 0.298 122.910 122.820 -0.346 0.000 1.883 101 A HA -0.295 4.023 4.320 -0.003 0.000 0.217 101 A C 2.427 179.264 177.584 -1.245 0.000 1.186 101 A CA 2.315 53.902 52.037 -0.749 0.000 0.624 101 A CB -0.602 17.883 19.000 -0.858 0.000 0.822 101 A HN 0.486 nan 8.150 nan 0.000 0.444 102 R N -0.139 119.733 120.500 -1.047 0.000 2.115 102 R HA -0.137 4.201 4.340 -0.003 0.000 0.230 102 R C 2.278 178.435 176.300 -0.238 0.000 1.111 102 R CA 1.672 57.406 56.100 -0.610 0.000 0.976 102 R CB -0.255 29.899 30.300 -0.244 0.000 0.870 102 R HN 0.585 nan 8.270 nan 0.000 0.445 103 K N -0.324 119.930 120.400 -0.243 0.000 2.074 103 K HA -0.229 4.089 4.320 -0.003 0.000 0.209 103 K C 1.500 177.920 176.600 -0.299 0.000 1.048 103 K CA 1.859 57.999 56.287 -0.245 0.000 0.926 103 K CB -0.204 32.122 32.500 -0.289 0.000 0.713 103 K HN 0.276 nan 8.250 nan 0.000 0.444 104 Y N -0.957 119.242 120.300 -0.169 0.000 2.365 104 Y HA -0.137 4.412 4.550 -0.003 0.000 0.293 104 Y C 2.148 178.074 175.900 0.044 0.000 1.119 104 Y CA 0.643 58.688 58.100 -0.092 0.000 1.203 104 Y CB -0.204 38.164 38.460 -0.153 0.000 1.026 104 Y HN 0.161 nan 8.280 nan 0.000 0.549 105 W N 0.925 122.263 121.300 0.063 0.000 2.318 105 W HA -0.224 4.435 4.660 -0.001 0.000 0.313 105 W C 2.422 178.944 176.519 0.004 0.000 1.221 105 W CA 1.339 58.694 57.345 0.017 0.000 1.266 105 W CB -1.132 28.333 29.460 0.008 0.000 1.150 105 W HN 0.079 nan 8.180 nan 0.000 0.496 106 K N 0.636 121.160 120.400 0.207 0.000 2.057 106 K HA -0.199 4.119 4.320 -0.003 0.000 0.206 106 K C 2.002 178.634 176.600 0.054 0.000 1.050 106 K CA 1.707 58.053 56.287 0.099 0.000 0.935 106 K CB -0.363 32.162 32.500 0.041 0.000 0.715 106 K HN 0.036 nan 8.250 nan 0.000 0.439 107 E N 0.314 120.524 120.200 0.017 0.000 2.160 107 E HA -0.178 4.171 4.350 -0.003 0.000 0.195 107 E C 1.041 177.684 176.600 0.071 0.000 0.991 107 E CA 1.166 57.570 56.400 0.006 0.000 0.810 107 E CB 0.132 29.794 29.700 -0.062 0.000 0.742 107 E HN 0.346 nan 8.360 nan 0.000 0.466 108 N N -0.700 118.071 118.700 0.119 0.000 2.280 108 N HA 0.032 4.770 4.740 -0.003 0.000 0.192 108 N C 0.457 176.030 175.510 0.105 0.000 1.109 108 N CA 0.744 53.877 53.050 0.139 0.000 0.855 108 N CB 1.230 39.834 38.487 0.197 0.000 0.974 108 N HN 0.247 nan 8.380 nan 0.000 0.482 109 G N 1.532 110.384 108.800 0.087 0.000 2.273 109 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.280 109 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.280 109 G C 0.556 175.488 174.900 0.053 0.000 1.047 109 G CA 0.097 45.234 45.100 0.061 0.000 0.869 109 G HN 0.358 nan 8.290 nan 0.000 0.502 110 L N -1.120 120.143 121.223 0.067 0.000 2.664 110 L HA 0.252 4.591 4.340 -0.003 0.000 0.233 110 L C 2.310 179.152 176.870 -0.048 0.000 1.113 110 L CA 0.239 55.089 54.840 0.017 0.000 0.896 110 L CB 0.008 42.079 42.059 0.020 0.000 1.163 110 L HN 0.321 nan 8.230 nan 0.000 0.497 111 E N 1.316 121.514 120.200 -0.003 0.000 2.130 111 E HA -0.246 4.102 4.350 -0.003 0.000 0.196 111 E C 1.740 178.259 176.600 -0.134 0.000 0.998 111 E CA 1.557 57.930 56.400 -0.046 0.000 0.806 111 E CB -0.128 29.595 29.700 0.039 0.000 0.738 111 E HN 0.600 nan 8.360 nan 0.000 0.459 112 N N 1.368 120.014 118.700 -0.091 0.000 2.205 112 N HA -0.223 4.515 4.740 -0.003 0.000 0.186 112 N C 1.147 176.589 175.510 -0.112 0.000 1.015 112 N CA 1.252 54.239 53.050 -0.105 0.000 0.862 112 N CB -0.183 38.278 38.487 -0.043 0.000 0.986 112 N HN 0.147 nan 8.380 nan 0.000 0.429 113 K N -0.136 120.217 120.400 -0.079 0.000 2.426 113 K HA 0.284 4.602 4.320 -0.003 0.000 0.193 113 K C 0.282 176.883 176.600 0.001 0.000 1.028 113 K CA 0.207 56.497 56.287 0.004 0.000 1.047 113 K CB 0.526 33.026 32.500 0.000 0.000 0.821 113 K HN 0.234 nan 8.250 nan 0.000 0.513 114 I N 0.946 121.382 120.570 -0.223 0.000 2.441 114 I HA 0.288 4.456 4.170 -0.003 0.000 0.295 114 I C -0.672 175.214 176.117 -0.386 0.000 0.994 114 I CA -0.977 60.116 61.300 -0.346 0.000 1.144 114 I CB 1.161 38.644 38.000 -0.862 0.000 1.314 114 I HN -0.229 nan 8.210 nan 0.000 0.445 115 F N 5.870 125.625 119.950 -0.325 0.000 2.538 115 F HA 0.698 5.224 4.527 -0.002 0.000 0.325 115 F C -0.475 175.232 175.800 -0.156 0.000 1.066 115 F CA -0.963 56.913 58.000 -0.207 0.000 0.946 115 F CB 1.810 40.644 39.000 -0.276 0.000 1.199 115 F HN 0.164 nan 8.300 nan 0.000 0.473 116 L N 2.819 124.128 121.223 0.144 0.000 2.464 116 L HA 0.664 5.002 4.340 -0.003 0.000 0.266 116 L C -1.453 175.445 176.870 0.048 0.000 0.965 116 L CA -0.624 54.292 54.840 0.126 0.000 0.833 116 L CB 1.683 43.874 42.059 0.220 0.000 1.296 116 L HN 0.523 nan 8.230 nan 0.000 0.405 117 K N 4.695 125.043 120.400 -0.085 0.000 2.545 117 K HA 0.629 4.948 4.320 -0.003 0.000 0.252 117 K C -1.721 174.751 176.600 -0.212 0.000 0.948 117 K CA -0.286 55.801 56.287 -0.334 0.000 0.827 117 K CB 0.999 32.988 32.500 -0.852 0.000 1.128 117 K HN 0.656 nan 8.250 nan 0.000 0.429 118 L N 3.220 124.347 121.223 -0.161 0.000 2.350 118 L HA 0.803 5.142 4.340 -0.003 0.000 0.275 118 L C 0.773 177.576 176.870 -0.111 0.000 1.099 118 L CA 0.198 54.986 54.840 -0.086 0.000 0.808 118 L CB 1.267 43.301 42.059 -0.042 0.000 1.149 118 L HN 0.915 nan 8.230 nan 0.000 0.442 119 G N 0.910 109.677 108.800 -0.055 0.000 2.347 119 G HA2 -0.103 3.856 3.960 -0.003 0.000 0.341 119 G HA3 -0.103 3.856 3.960 -0.003 0.000 0.341 119 G C -0.837 174.062 174.900 -0.002 0.000 1.287 119 G CA -0.400 44.677 45.100 -0.038 0.000 0.984 119 G HN 0.602 nan 8.290 nan 0.000 0.526 120 S N 0.201 115.911 115.700 0.017 0.000 2.555 120 S HA 0.440 4.908 4.470 -0.003 0.000 0.293 120 S C 1.774 176.421 174.600 0.078 0.000 1.248 120 S CA 0.930 59.164 58.200 0.057 0.000 1.096 120 S CB 0.513 63.740 63.200 0.046 0.000 0.881 120 S HN 2.131 nan 8.310 nan 0.000 0.498 121 A N 5.966 128.875 122.820 0.149 0.000 2.015 121 A HA 0.023 4.341 4.320 -0.003 0.000 0.219 121 A C 2.045 179.801 177.584 0.286 0.000 1.163 121 A CA 1.070 53.222 52.037 0.192 0.000 0.646 121 A CB -0.547 18.557 19.000 0.173 0.000 0.806 121 A HN 0.887 nan 8.150 nan 0.000 0.448 122 L N -0.817 120.575 121.223 0.281 0.000 2.043 122 L HA -0.239 4.099 4.340 -0.003 0.000 0.212 122 L C 2.693 179.623 176.870 0.100 0.000 1.075 122 L CA 1.969 56.880 54.840 0.119 0.000 0.752 122 L CB -0.410 41.618 42.059 -0.051 0.000 0.891 122 L HN 0.544 nan 8.230 nan 0.000 0.432 123 E N -0.567 119.684 120.200 0.085 0.000 2.076 123 E HA -0.156 4.192 4.350 -0.003 0.000 0.190 123 E C 2.046 178.710 176.600 0.107 0.000 0.979 123 E CA 1.498 57.944 56.400 0.078 0.000 0.807 123 E CB 0.156 29.886 29.700 0.051 0.000 0.761 123 E HN 0.422 nan 8.360 nan 0.000 0.454 124 T N 1.935 116.534 114.554 0.076 0.000 2.684 124 T HA -0.165 4.183 4.350 -0.003 0.000 0.267 124 T C 1.952 176.796 174.700 0.239 0.000 1.036 124 T CA 1.161 63.302 62.100 0.068 0.000 1.148 124 T CB -0.212 68.600 68.868 -0.093 0.000 0.863 124 T HN 0.150 nan 8.240 nan 0.000 0.436 125 L N 0.545 121.900 121.223 0.219 0.000 2.056 125 L HA -0.115 4.223 4.340 -0.003 0.000 0.207 125 L C 2.890 179.888 176.870 0.213 0.000 1.078 125 L CA 1.230 56.222 54.840 0.252 0.000 0.749 125 L CB -0.561 41.647 42.059 0.250 0.000 0.901 125 L HN 0.225 nan 8.230 nan 0.000 0.433 126 Q N 0.235 120.134 119.800 0.165 0.000 2.050 126 Q HA -0.153 4.186 4.340 -0.003 0.000 0.202 126 Q C 2.148 178.240 176.000 0.152 0.000 0.980 126 Q CA 1.790 57.671 55.803 0.129 0.000 0.840 126 Q CB -0.419 28.373 28.738 0.091 0.000 0.898 126 Q HN 0.251 nan 8.270 nan 0.000 0.424 127 V N 0.445 120.476 119.914 0.195 0.000 2.324 127 V HA -0.261 3.858 4.120 -0.003 0.000 0.250 127 V C 2.243 178.472 176.094 0.224 0.000 1.060 127 V CA 1.720 64.155 62.300 0.225 0.000 1.042 127 V CB -0.656 31.364 31.823 0.328 0.000 0.650 127 V HN 0.382 nan 8.190 nan 0.000 0.450 128 L N -0.450 120.949 121.223 0.295 0.000 2.046 128 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 128 L C 2.116 179.106 176.870 0.201 0.000 1.077 128 L CA 1.825 56.815 54.840 0.251 0.000 0.747 128 L CB -0.467 41.794 42.059 0.337 0.000 0.896 128 L HN 0.228 nan 8.230 nan 0.000 0.432 129 I N -0.560 120.112 120.570 0.171 0.000 2.226 129 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 129 I C 1.625 177.806 176.117 0.107 0.000 1.100 129 I CA 1.435 62.806 61.300 0.118 0.000 1.374 129 I CB -0.382 37.673 38.000 0.091 0.000 1.057 129 I HN 0.261 nan 8.210 nan 0.000 0.413 130 D N 0.198 120.664 120.400 0.110 0.000 2.348 130 D HA 0.033 4.672 4.640 -0.003 0.000 0.211 130 D C 0.770 177.130 176.300 0.099 0.000 0.998 130 D CA 0.361 54.414 54.000 0.090 0.000 0.873 130 D CB 0.060 40.906 40.800 0.075 0.000 0.925 130 D HN 0.088 nan 8.370 nan 0.000 0.524 131 S N 0.849 116.624 115.700 0.124 0.000 2.546 131 S HA 0.012 4.480 4.470 -0.003 0.000 0.290 131 S C 1.362 176.063 174.600 0.168 0.000 1.262 131 S CA 0.043 58.293 58.200 0.084 0.000 1.083 131 S CB 1.338 64.540 63.200 0.004 0.000 0.859 131 S HN 0.099 nan 8.310 nan 0.000 0.495 132 K N 1.659 122.092 120.400 0.055 0.000 2.116 132 K HA -0.006 4.312 4.320 -0.003 0.000 0.203 132 K C 0.980 177.603 176.600 0.039 0.000 1.052 132 K CA 0.679 57.026 56.287 0.100 0.000 0.952 132 K CB 0.136 32.657 32.500 0.035 0.000 0.729 132 K HN 0.702 nan 8.250 nan 0.000 0.446 133 S N -0.669 114.849 115.700 -0.304 0.000 2.671 133 S HA 0.661 5.129 4.470 -0.003 0.000 0.299 133 S C -0.635 173.265 174.600 -1.167 0.000 1.116 133 S CA -1.161 56.604 58.200 -0.726 0.000 0.912 133 S CB 1.873 64.861 63.200 -0.353 0.000 1.130 133 S HN 0.104 nan 8.310 nan 0.000 0.501 134 A N 2.451 124.451 122.820 -1.366 0.000 2.488 134 A HA 0.565 4.883 4.320 -0.003 0.000 0.249 134 A C -2.034 175.194 177.584 -0.593 0.000 1.083 134 A CA -1.076 50.380 52.037 -0.969 0.000 0.768 134 A CB -0.926 17.738 19.000 -0.561 0.000 1.017 134 A HN 0.711 nan 8.150 nan 0.000 0.496 135 P HA 0.074 nan 4.420 nan 0.000 0.272 135 P C 1.106 178.050 177.300 -0.593 0.000 1.230 135 P CA 0.282 62.984 63.100 -0.663 0.000 0.788 135 P CB 0.750 31.783 31.700 -1.112 0.000 0.949 136 S N 1.804 117.301 115.700 -0.338 0.000 2.381 136 S HA -0.209 4.260 4.470 -0.003 0.000 0.230 136 S C 1.704 176.289 174.600 -0.025 0.000 1.052 136 S CA 1.413 59.546 58.200 -0.112 0.000 1.068 136 S CB -1.593 61.627 63.200 0.033 0.000 0.918 136 S HN 0.729 nan 8.310 nan 0.000 0.448 137 W N 1.237 122.584 121.300 0.080 0.000 2.825 137 W HA 0.582 5.241 4.660 -0.002 0.000 0.243 137 W C 1.343 177.984 176.519 0.203 0.000 1.293 137 W CA 0.221 57.643 57.345 0.128 0.000 1.403 137 W CB -0.619 28.891 29.460 0.084 0.000 1.134 137 W HN 0.517 nan 8.180 nan 0.000 0.666 138 A N 0.540 123.276 122.820 -0.141 0.000 2.603 138 A HA 0.226 4.545 4.320 -0.003 0.000 0.277 138 A C 0.538 178.099 177.584 -0.039 0.000 1.158 138 A CA -0.219 51.756 52.037 -0.104 0.000 0.962 138 A CB -0.427 18.386 19.000 -0.312 0.000 1.189 138 A HN 0.007 nan 8.150 nan 0.000 0.552 139 S N 1.038 116.746 115.700 0.012 0.000 2.525 139 S HA 0.254 4.722 4.470 -0.003 0.000 0.285 139 S C 0.518 175.239 174.600 0.201 0.000 1.283 139 S CA 0.457 58.682 58.200 0.043 0.000 1.072 139 S CB -0.050 63.163 63.200 0.021 0.000 0.867 139 S HN 0.457 nan 8.310 nan 0.000 0.492 140 D N 1.862 122.340 120.400 0.131 0.000 3.076 140 D HA -0.192 4.446 4.640 -0.003 0.000 0.218 140 D C -0.082 176.278 176.300 0.100 0.000 1.156 140 D CA 1.232 55.327 54.000 0.158 0.000 0.921 140 D CB -1.059 39.885 40.800 0.239 0.000 1.113 140 D HN 0.575 nan 8.370 nan 0.000 0.418 141 F N 0.515 120.292 119.950 -0.289 0.000 2.468 141 F HA 0.550 5.076 4.527 -0.002 0.000 0.250 141 F C 0.272 175.925 175.800 -0.245 0.000 0.990 141 F CA 1.485 59.160 58.000 -0.542 0.000 1.043 141 F CB 0.137 38.476 39.000 -1.101 0.000 1.184 141 F HN 0.015 nan 8.300 nan 0.000 0.690 142 A N -0.567 122.106 122.820 -0.244 0.000 2.569 142 A HA 0.545 4.863 4.320 -0.003 0.000 0.292 142 A C -1.877 175.781 177.584 0.124 0.000 1.032 142 A CA -0.037 51.849 52.037 -0.251 0.000 0.669 142 A CB 0.089 18.684 19.000 -0.676 0.000 1.290 142 A HN 0.863 nan 8.150 nan 0.000 0.422 143 F N -1.061 118.815 119.950 -0.123 0.000 2.713 143 F HA 0.832 5.358 4.527 -0.002 0.000 0.311 143 F C 0.345 176.115 175.800 -0.051 0.000 1.141 143 F CA -0.155 57.805 58.000 -0.067 0.000 0.939 143 F CB 0.900 39.840 39.000 -0.098 0.000 1.325 143 F HN 2.457 nan 8.300 nan 0.000 0.453 144 G N 0.929 109.749 108.800 0.033 0.000 2.795 144 G HA2 0.042 4.001 3.960 -0.003 0.000 0.664 144 G HA3 0.042 4.001 3.960 -0.003 0.000 0.664 144 G C -3.341 171.521 174.900 -0.063 0.000 1.381 144 G CA -0.821 44.245 45.100 -0.057 0.000 0.853 144 G HN 0.659 nan 8.290 nan 0.000 0.545 145 P HA 0.376 nan 4.420 nan 0.000 0.269 145 P C 0.600 177.856 177.300 -0.075 0.000 1.209 145 P CA 1.306 64.381 63.100 -0.043 0.000 0.776 145 P CB 1.137 32.812 31.700 -0.043 0.000 0.876 146 S N 0.895 116.565 115.700 -0.050 0.000 3.631 146 S HA -0.159 4.310 4.470 -0.003 0.000 0.366 146 S C 0.780 175.321 174.600 -0.098 0.000 0.993 146 S CA 0.905 59.068 58.200 -0.063 0.000 1.167 146 S CB -1.933 61.224 63.200 -0.072 0.000 0.909 146 S HN 0.654 nan 8.310 nan 0.000 0.478 147 S N -0.542 115.097 115.700 -0.101 0.000 2.578 147 S HA 0.471 4.940 4.470 -0.003 0.000 0.228 147 S C 0.266 174.752 174.600 -0.191 0.000 1.022 147 S CA -0.438 57.657 58.200 -0.175 0.000 0.967 147 S CB 0.396 63.462 63.200 -0.225 0.000 0.914 147 S HN 0.477 nan 8.310 nan 0.000 0.515 148 I N 2.882 123.389 120.570 -0.104 0.000 2.474 148 I HA 0.452 4.620 4.170 -0.003 0.000 0.294 148 I C 0.057 176.129 176.117 -0.074 0.000 1.005 148 I CA -0.582 60.638 61.300 -0.133 0.000 1.113 148 I CB 1.699 39.638 38.000 -0.101 0.000 1.289 148 I HN 0.004 nan 8.210 nan 0.000 0.436 149 D N 4.045 124.373 120.400 -0.120 0.000 2.162 149 D HA 0.128 4.767 4.640 -0.003 0.000 0.205 149 D C 0.434 176.720 176.300 -0.024 0.000 0.964 149 D CA 1.215 55.174 54.000 -0.068 0.000 0.847 149 D CB 1.149 41.896 40.800 -0.088 0.000 0.988 149 D HN 0.310 nan 8.370 nan 0.000 0.480 150 L N -0.306 120.871 121.223 -0.076 0.000 2.482 150 L HA 0.386 4.725 4.340 -0.003 0.000 0.263 150 L C -1.777 175.013 176.870 -0.133 0.000 0.957 150 L CA -0.636 54.180 54.840 -0.039 0.000 0.836 150 L CB 2.097 44.105 42.059 -0.086 0.000 1.324 150 L HN -0.304 nan 8.230 nan 0.000 0.406 151 F N 3.705 123.632 119.950 -0.037 0.000 2.495 151 F HA 0.484 5.009 4.527 -0.003 0.000 0.327 151 F C -0.671 175.158 175.800 0.047 0.000 1.103 151 F CA -0.327 57.658 58.000 -0.026 0.000 0.949 151 F CB 1.985 40.982 39.000 -0.004 0.000 1.142 151 F HN 0.250 nan 8.300 nan 0.000 0.457 152 F N 5.235 125.182 119.950 -0.006 0.000 2.388 152 F HA 0.550 5.076 4.527 -0.003 0.000 0.358 152 F C -1.307 174.529 175.800 0.060 0.000 1.122 152 F CA -1.389 56.654 58.000 0.071 0.000 1.056 152 F CB 1.025 40.110 39.000 0.143 0.000 1.155 152 F HN 0.228 nan 8.300 nan 0.000 0.461 153 L N 6.545 127.542 121.223 -0.378 0.000 2.262 153 L HA 0.438 4.776 4.340 -0.003 0.000 0.288 153 L C -0.829 175.592 176.870 -0.749 0.000 1.035 153 L CA 0.312 54.809 54.840 -0.571 0.000 0.820 153 L CB 0.787 42.445 42.059 -0.668 0.000 1.204 153 L HN 0.655 nan 8.230 nan 0.000 0.424 154 D N 3.528 123.590 120.400 -0.564 0.000 3.118 154 D HA 0.456 5.095 4.640 -0.003 0.000 0.352 154 D C -0.220 176.001 176.300 -0.131 0.000 1.498 154 D CA 0.488 54.276 54.000 -0.354 0.000 0.759 154 D CB 0.632 41.123 40.800 -0.516 0.000 1.251 154 D HN 0.628 nan 8.370 nan 0.000 0.504 155 A N -0.074 122.691 122.820 -0.093 0.000 3.687 155 A HA 0.511 4.829 4.320 -0.003 0.000 0.164 155 A C -0.352 177.262 177.584 0.051 0.000 1.564 155 A CA -0.403 51.608 52.037 -0.042 0.000 0.896 155 A CB 0.050 18.951 19.000 -0.164 0.000 1.731 155 A HN 0.260 nan 8.150 nan 0.000 0.607 156 D N 0.440 120.908 120.400 0.113 0.000 2.358 156 D HA 0.080 4.718 4.640 -0.003 0.000 0.258 156 D C 0.214 176.525 176.300 0.018 0.000 1.223 156 D CA -0.322 53.715 54.000 0.061 0.000 0.886 156 D CB 0.907 41.765 40.800 0.098 0.000 1.120 156 D HN 0.322 nan 8.370 nan 0.000 0.482 157 K N 2.722 122.915 120.400 -0.344 0.000 2.097 157 K HA -0.176 4.142 4.320 -0.003 0.000 0.206 157 K C 1.753 178.059 176.600 -0.490 0.000 1.049 157 K CA 1.031 56.801 56.287 -0.861 0.000 0.933 157 K CB -0.258 31.473 32.500 -1.282 0.000 0.717 157 K HN 0.707 nan 8.250 nan 0.000 0.442 158 E N 0.880 120.933 120.200 -0.246 0.000 2.204 158 E HA -0.167 4.182 4.350 -0.003 0.000 0.195 158 E C 0.921 177.497 176.600 -0.042 0.000 0.990 158 E CA 0.955 57.280 56.400 -0.126 0.000 0.821 158 E CB -0.345 29.312 29.700 -0.071 0.000 0.750 158 E HN 0.206 nan 8.360 nan 0.000 0.477 159 N N -0.205 118.508 118.700 0.021 0.000 2.336 159 N HA 0.001 4.739 4.740 -0.003 0.000 0.189 159 N C 0.824 176.399 175.510 0.109 0.000 1.113 159 N CA -0.057 52.978 53.050 -0.024 0.000 0.858 159 N CB -0.104 38.263 38.487 -0.200 0.000 0.970 159 N HN 0.122 nan 8.380 nan 0.000 0.471 160 Y N 1.539 121.858 120.300 0.031 0.000 2.102 160 Y HA -0.148 4.400 4.550 -0.003 0.000 0.280 160 Y C -0.420 175.615 175.900 0.225 0.000 1.178 160 Y CA 1.083 59.224 58.100 0.068 0.000 1.146 160 Y CB -1.666 36.653 38.460 -0.235 0.000 0.968 160 Y HN 0.190 nan 8.280 nan 0.000 0.504 161 P HA -0.097 nan 4.420 nan 0.000 0.220 161 P C 1.194 178.596 177.300 0.171 0.000 1.148 161 P CA 1.632 64.882 63.100 0.250 0.000 0.803 161 P CB 0.095 31.876 31.700 0.135 0.000 0.782 162 N N -1.737 116.982 118.700 0.032 0.000 2.333 162 N HA -0.071 4.667 4.740 -0.003 0.000 0.178 162 N C 1.612 177.054 175.510 -0.112 0.000 1.018 162 N CA 1.010 54.005 53.050 -0.092 0.000 0.882 162 N CB -0.721 37.632 38.487 -0.222 0.000 0.984 162 N HN 0.217 nan 8.380 nan 0.000 0.434 163 Y N 0.359 120.697 120.300 0.064 0.000 2.224 163 Y HA -0.168 4.380 4.550 -0.003 0.000 0.289 163 Y C 2.305 178.206 175.900 0.000 0.000 1.146 163 Y CA 0.603 58.699 58.100 -0.006 0.000 1.182 163 Y CB -0.889 37.516 38.460 -0.091 0.000 0.983 163 Y HN 0.082 nan 8.280 nan 0.000 0.524 164 Y N 1.816 122.200 120.300 0.140 0.000 2.053 164 Y HA -0.208 4.340 4.550 -0.003 0.000 0.277 164 Y C -0.480 175.408 175.900 -0.020 0.000 1.159 164 Y CA 1.743 59.898 58.100 0.092 0.000 1.125 164 Y CB -1.684 36.859 38.460 0.138 0.000 0.969 164 Y HN 0.037 nan 8.280 nan 0.000 0.492 165 P HA -0.165 nan 4.420 nan 0.000 0.218 165 P C 1.792 178.974 177.300 -0.196 0.000 1.149 165 P CA 1.791 64.752 63.100 -0.231 0.000 0.817 165 P CB -0.218 31.437 31.700 -0.075 0.000 0.785 166 L N -1.050 120.101 121.223 -0.120 0.000 2.056 166 L HA -0.127 4.212 4.340 -0.003 0.000 0.207 166 L C 2.790 179.540 176.870 -0.200 0.000 1.078 166 L CA 1.242 56.029 54.840 -0.089 0.000 0.749 166 L CB -0.916 41.147 42.059 0.007 0.000 0.901 166 L HN -0.145 nan 8.230 nan 0.000 0.433 167 I N -0.521 119.815 120.570 -0.391 0.000 2.163 167 I HA -0.318 3.850 4.170 -0.003 0.000 0.243 167 I C 2.429 178.254 176.117 -0.487 0.000 1.085 167 I CA 1.147 61.950 61.300 -0.827 0.000 1.347 167 I CB -0.214 37.275 38.000 -0.852 0.000 1.044 167 I HN 0.172 nan 8.210 nan 0.000 0.408 168 L N 0.778 121.753 121.223 -0.412 0.000 2.083 168 L HA -0.224 4.114 4.340 -0.003 0.000 0.209 168 L C 2.414 179.175 176.870 -0.181 0.000 1.083 168 L CA 1.809 56.459 54.840 -0.317 0.000 0.752 168 L CB -0.829 40.958 42.059 -0.452 0.000 0.899 168 L HN 0.157 nan 8.230 nan 0.000 0.433 169 K N -0.497 119.810 120.400 -0.154 0.000 2.057 169 K HA -0.117 4.202 4.320 -0.003 0.000 0.206 169 K C 2.006 178.590 176.600 -0.027 0.000 1.050 169 K CA 1.535 57.775 56.287 -0.079 0.000 0.935 169 K CB -0.348 32.119 32.500 -0.056 0.000 0.715 169 K HN 0.264 nan 8.250 nan 0.000 0.439 170 L N 0.438 121.671 121.223 0.016 0.000 2.156 170 L HA 0.059 4.397 4.340 -0.003 0.000 0.208 170 L C 0.640 177.605 176.870 0.159 0.000 1.095 170 L CA 0.068 54.992 54.840 0.139 0.000 0.770 170 L CB -0.171 42.100 42.059 0.354 0.000 0.914 170 L HN 0.120 nan 8.230 nan 0.000 0.439 171 L N 0.896 122.202 121.223 0.139 0.000 2.453 171 L HA 0.023 4.361 4.340 -0.003 0.000 0.272 171 L C 0.553 177.434 176.870 0.018 0.000 1.182 171 L CA 0.123 55.033 54.840 0.117 0.000 0.858 171 L CB 0.411 42.521 42.059 0.084 0.000 1.120 171 L HN 0.089 nan 8.230 nan 0.000 0.474 172 K N 3.693 124.092 120.400 -0.002 0.000 2.276 172 K HA 0.169 4.487 4.320 -0.003 0.000 0.259 172 K C -2.255 174.323 176.600 -0.035 0.000 1.001 172 K CA -1.496 54.769 56.287 -0.036 0.000 0.927 172 K CB 0.008 32.477 32.500 -0.051 0.000 0.969 172 K HN 0.286 nan 8.250 nan 0.000 0.490 173 P HA -0.046 nan 4.420 nan 0.000 0.265 173 P C 0.484 177.756 177.300 -0.047 0.000 1.193 173 P CA 0.721 63.785 63.100 -0.060 0.000 0.765 173 P CB 0.565 32.215 31.700 -0.084 0.000 0.823 174 G N 1.686 110.464 108.800 -0.037 0.000 2.199 174 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.254 174 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.254 174 G C 0.649 175.549 174.900 0.001 0.000 0.982 174 G CA -0.109 44.981 45.100 -0.017 0.000 0.632 174 G HN 0.892 nan 8.290 nan 0.000 0.529 175 G N -0.640 108.163 108.800 0.005 0.000 2.606 175 G HA2 0.596 4.555 3.960 -0.003 0.000 0.252 175 G HA3 0.596 4.555 3.960 -0.003 0.000 0.252 175 G C -0.401 174.534 174.900 0.057 0.000 1.206 175 G CA 0.191 45.308 45.100 0.029 0.000 0.861 175 G HN 1.107 nan 8.290 nan 0.000 0.561 176 L N 0.588 121.860 121.223 0.082 0.000 2.341 176 L HA 0.673 5.012 4.340 -0.003 0.000 0.278 176 L C -0.825 176.145 176.870 0.166 0.000 1.005 176 L CA -1.061 53.843 54.840 0.105 0.000 0.818 176 L CB 1.879 43.986 42.059 0.081 0.000 1.259 176 L HN 0.433 nan 8.230 nan 0.000 0.418 177 L N 6.347 127.676 121.223 0.177 0.000 2.282 177 L HA 0.621 4.959 4.340 -0.003 0.000 0.288 177 L C -1.080 175.932 176.870 0.236 0.000 1.033 177 L CA 0.026 54.999 54.840 0.222 0.000 0.807 177 L CB 1.021 43.199 42.059 0.197 0.000 1.209 177 L HN 0.561 nan 8.230 nan 0.000 0.423 178 I N 5.770 126.510 120.570 0.283 0.000 2.328 178 I HA 0.575 4.744 4.170 -0.003 0.000 0.287 178 I C -0.032 176.265 176.117 0.300 0.000 1.012 178 I CA -0.498 61.011 61.300 0.348 0.000 1.195 178 I CB 1.479 39.755 38.000 0.459 0.000 1.350 178 I HN 0.811 nan 8.210 nan 0.000 0.464 179 A N 4.809 127.757 122.820 0.214 0.000 2.287 179 A HA 0.508 4.826 4.320 -0.003 0.000 0.317 179 A C -0.758 176.874 177.584 0.081 0.000 1.220 179 A CA -0.531 51.506 52.037 0.001 0.000 0.835 179 A CB 0.869 19.840 19.000 -0.049 0.000 1.180 179 A HN 0.642 nan 8.150 nan 0.000 0.500 180 D N 0.982 121.355 120.400 -0.044 0.000 2.283 180 D HA 0.384 5.022 4.640 -0.003 0.000 0.248 180 D C 0.325 176.700 176.300 0.126 0.000 1.072 180 D CA 0.516 54.570 54.000 0.089 0.000 0.929 180 D CB 0.404 41.196 40.800 -0.013 0.000 1.182 180 D HN 0.630 nan 8.370 nan 0.000 0.433 181 N N 0.061 118.856 118.700 0.158 0.000 2.776 181 N HA -0.211 4.528 4.740 -0.003 0.000 0.250 181 N C 0.878 176.462 175.510 0.125 0.000 1.112 181 N CA 0.655 53.808 53.050 0.172 0.000 0.733 181 N CB -1.225 37.344 38.487 0.137 0.000 1.097 181 N HN 0.228 nan 8.380 nan 0.000 0.558 182 V N -3.150 116.852 119.914 0.147 0.000 3.141 182 V HA -0.001 4.118 4.120 -0.003 0.000 0.265 182 V C 1.498 177.679 176.094 0.146 0.000 1.126 182 V CA 1.379 63.769 62.300 0.150 0.000 1.141 182 V CB -0.270 31.688 31.823 0.225 0.000 0.743 182 V HN 0.415 nan 8.190 nan 0.000 0.492 183 L N -1.875 119.443 121.223 0.159 0.000 2.556 183 L HA 0.278 4.616 4.340 -0.003 0.000 0.226 183 L C 1.333 178.326 176.870 0.205 0.000 1.089 183 L CA 0.165 55.090 54.840 0.142 0.000 0.864 183 L CB -0.123 41.992 42.059 0.094 0.000 1.067 183 L HN 0.514 nan 8.230 nan 0.000 0.477 184 W N 3.026 124.295 121.300 -0.052 0.000 6.562 184 W HA -0.357 4.301 4.660 -0.003 0.000 0.418 184 W C 0.485 176.944 176.519 -0.100 0.000 1.645 184 W CA 0.613 57.904 57.345 -0.089 0.000 1.086 184 W CB -0.821 28.572 29.460 -0.112 0.000 2.865 184 W HN 0.525 nan 8.180 nan 0.000 1.517 185 D N -0.008 120.333 120.400 -0.098 0.000 3.059 185 D HA -0.211 4.427 4.640 -0.003 0.000 0.220 185 D C 1.169 177.382 176.300 -0.145 0.000 1.169 185 D CA 3.098 56.982 54.000 -0.193 0.000 0.902 185 D CB -1.205 39.370 40.800 -0.375 0.000 1.116 185 D HN 1.091 nan 8.370 nan 0.000 0.417 186 G N -1.701 107.061 108.800 -0.063 0.000 2.195 186 G HA2 -0.361 3.598 3.960 -0.003 0.000 0.246 186 G HA3 -0.361 3.598 3.960 -0.003 0.000 0.246 186 G C 1.261 176.128 174.900 -0.056 0.000 0.984 186 G CA 1.202 46.275 45.100 -0.045 0.000 0.633 186 G HN 1.350 nan 8.290 nan 0.000 0.525 187 S N 0.402 116.031 115.700 -0.119 0.000 2.400 187 S HA -0.123 4.346 4.470 -0.003 0.000 0.232 187 S C 2.635 177.252 174.600 0.029 0.000 1.025 187 S CA 2.670 60.770 58.200 -0.168 0.000 0.993 187 S CB -0.835 62.184 63.200 -0.301 0.000 0.808 187 S HN 1.804 nan 8.310 nan 0.000 0.478 188 V N 0.137 120.101 119.914 0.084 0.000 2.469 188 V HA 0.042 4.160 4.120 -0.003 0.000 0.251 188 V C 2.583 178.714 176.094 0.061 0.000 1.064 188 V CA 1.517 63.871 62.300 0.089 0.000 1.066 188 V CB -1.741 30.136 31.823 0.090 0.000 0.667 188 V HN 0.603 nan 8.190 nan 0.000 0.461 189 A N -0.197 122.650 122.820 0.045 0.000 2.208 189 A HA 0.087 4.406 4.320 -0.003 0.000 0.209 189 A C 1.132 178.744 177.584 0.047 0.000 1.161 189 A CA 0.845 52.902 52.037 0.033 0.000 0.782 189 A CB -0.345 18.666 19.000 0.019 0.000 0.816 189 A HN 0.594 nan 8.150 nan 0.000 0.477 190 D N 0.059 120.506 120.400 0.079 0.000 2.441 190 D HA 0.375 5.014 4.640 -0.003 0.000 0.231 190 D C 0.723 177.099 176.300 0.127 0.000 1.073 190 D CA -0.382 53.687 54.000 0.115 0.000 0.850 190 D CB 0.643 41.562 40.800 0.198 0.000 1.062 190 D HN 0.158 nan 8.370 nan 0.000 0.524 191 L N 2.200 123.465 121.223 0.069 0.000 2.456 191 L HA -0.074 4.265 4.340 -0.003 0.000 0.224 191 L C 2.022 178.908 176.870 0.026 0.000 1.148 191 L CA 0.289 55.159 54.840 0.050 0.000 0.825 191 L CB -0.127 41.949 42.059 0.028 0.000 0.937 191 L HN 0.285 nan 8.230 nan 0.000 0.450 192 S N -1.953 113.746 115.700 -0.001 0.000 2.419 192 S HA -0.085 4.383 4.470 -0.003 0.000 0.233 192 S C 0.807 175.302 174.600 -0.174 0.000 1.016 192 S CA 0.613 58.755 58.200 -0.098 0.000 0.974 192 S CB -0.293 62.811 63.200 -0.159 0.000 0.786 192 S HN 0.408 nan 8.310 nan 0.000 0.492 193 H N 2.059 121.139 119.070 0.017 0.000 2.934 193 H HA 0.243 4.797 4.556 -0.003 0.000 0.273 193 H C 0.246 175.597 175.328 0.038 0.000 1.121 193 H CA 0.217 56.282 56.048 0.028 0.000 1.451 193 H CB 0.439 30.222 29.762 0.035 0.000 1.469 193 H HN 0.283 nan 8.280 nan 0.000 0.476 194 Q N 2.592 122.451 119.800 0.098 0.000 2.129 194 Q HA 0.107 4.446 4.340 -0.003 0.000 0.274 194 Q C -0.170 175.876 176.000 0.078 0.000 0.854 194 Q CA -0.393 55.455 55.803 0.074 0.000 1.123 194 Q CB 0.744 29.502 28.738 0.033 0.000 1.226 194 Q HN 0.662 nan 8.270 nan 0.000 0.454 195 E N 1.235 121.508 120.200 0.122 0.000 2.442 195 E HA -0.029 4.320 4.350 -0.003 0.000 0.262 195 E C -1.569 175.080 176.600 0.082 0.000 1.004 195 E CA -1.109 55.359 56.400 0.115 0.000 0.928 195 E CB 0.351 30.156 29.700 0.175 0.000 0.937 195 E HN -0.033 nan 8.360 nan 0.000 0.446 196 P HA -0.272 nan 4.420 nan 0.000 0.216 196 P C 1.123 178.406 177.300 -0.027 0.000 1.150 196 P CA 1.831 64.940 63.100 0.015 0.000 0.843 196 P CB 0.104 31.812 31.700 0.013 0.000 0.787 197 S N -1.622 114.065 115.700 -0.022 0.000 2.348 197 S HA -0.175 4.293 4.470 -0.003 0.000 0.221 197 S C 1.949 176.363 174.600 -0.310 0.000 1.033 197 S CA 2.130 60.217 58.200 -0.189 0.000 1.010 197 S CB -2.065 61.102 63.200 -0.055 0.000 0.891 197 S HN 0.118 nan 8.310 nan 0.000 0.442 198 T N 2.499 117.035 114.554 -0.031 0.000 2.684 198 T HA -0.066 4.282 4.350 -0.003 0.000 0.267 198 T C 1.939 176.630 174.700 -0.014 0.000 1.036 198 T CA 1.530 63.663 62.100 0.054 0.000 1.148 198 T CB -0.818 68.198 68.868 0.247 0.000 0.863 198 T HN 0.272 nan 8.240 nan 0.000 0.436 199 V N 1.463 121.378 119.914 0.003 0.000 2.332 199 V HA -0.137 3.982 4.120 -0.003 0.000 0.248 199 V C 2.862 178.944 176.094 -0.020 0.000 1.055 199 V CA 2.006 64.308 62.300 0.003 0.000 1.038 199 V CB -1.395 30.436 31.823 0.013 0.000 0.651 199 V HN 0.629 nan 8.190 nan 0.000 0.450 200 G N -0.236 108.521 108.800 -0.072 0.000 2.421 200 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.216 200 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.216 200 G C 1.579 176.453 174.900 -0.043 0.000 1.171 200 G CA 1.037 46.098 45.100 -0.064 0.000 0.775 200 G HN 0.490 nan 8.290 nan 0.000 0.543 201 I N -0.144 120.301 120.570 -0.209 0.000 2.252 201 I HA -0.102 4.066 4.170 -0.003 0.000 0.245 201 I C 2.968 179.127 176.117 0.069 0.000 1.102 201 I CA 0.795 62.005 61.300 -0.151 0.000 1.385 201 I CB -0.218 37.542 38.000 -0.401 0.000 1.064 201 I HN 0.049 nan 8.210 nan 0.000 0.414 202 R N 0.786 121.302 120.500 0.027 0.000 2.096 202 R HA -0.261 4.078 4.340 -0.003 0.000 0.240 202 R C 2.349 178.684 176.300 0.059 0.000 1.139 202 R CA 1.888 58.019 56.100 0.051 0.000 0.952 202 R CB -0.234 30.088 30.300 0.037 0.000 0.854 202 R HN 0.103 nan 8.270 nan 0.000 0.436 203 K N 0.281 120.718 120.400 0.062 0.000 2.057 203 K HA -0.150 4.168 4.320 -0.003 0.000 0.206 203 K C 1.744 178.376 176.600 0.052 0.000 1.050 203 K CA 1.359 57.676 56.287 0.050 0.000 0.935 203 K CB -0.563 31.966 32.500 0.050 0.000 0.715 203 K HN 0.095 nan 8.250 nan 0.000 0.439 204 F N 1.588 121.521 119.950 -0.028 0.000 2.065 204 F HA -0.280 4.246 4.527 -0.002 0.000 0.298 204 F C 1.577 177.301 175.800 -0.125 0.000 1.112 204 F CA 2.000 59.961 58.000 -0.066 0.000 1.212 204 F CB -0.472 38.574 39.000 0.076 0.000 0.975 204 F HN 0.144 nan 8.300 nan 0.000 0.476 205 N N 0.751 119.481 118.700 0.050 0.000 2.104 205 N HA -0.228 4.511 4.740 -0.003 0.000 0.190 205 N C 1.762 177.205 175.510 -0.111 0.000 1.024 205 N CA 1.763 54.787 53.050 -0.043 0.000 0.853 205 N CB -0.714 37.822 38.487 0.082 0.000 1.008 205 N HN 0.645 nan 8.380 nan 0.000 0.424 206 E N 1.411 121.572 120.200 -0.066 0.000 2.077 206 E HA -0.097 4.252 4.350 -0.003 0.000 0.193 206 E C 2.048 178.607 176.600 -0.068 0.000 0.989 206 E CA 0.908 57.296 56.400 -0.020 0.000 0.800 206 E CB -0.821 28.879 29.700 0.000 0.000 0.746 206 E HN 0.302 nan 8.360 nan 0.000 0.452 207 L N 0.433 121.539 121.223 -0.196 0.000 1.989 207 L HA -0.190 4.148 4.340 -0.003 0.000 0.211 207 L C 2.602 179.245 176.870 -0.378 0.000 1.071 207 L CA 1.405 56.081 54.840 -0.272 0.000 0.749 207 L CB -0.541 41.293 42.059 -0.375 0.000 0.890 207 L HN 0.137 nan 8.230 nan 0.000 0.431 208 V N -1.059 118.467 119.914 -0.647 0.000 2.287 208 V HA -0.350 3.768 4.120 -0.003 0.000 0.248 208 V C 2.213 178.211 176.094 -0.160 0.000 1.053 208 V CA 2.034 64.020 62.300 -0.522 0.000 1.027 208 V CB -0.744 30.690 31.823 -0.647 0.000 0.646 208 V HN 0.408 nan 8.190 nan 0.000 0.447 209 Y N 1.655 121.836 120.300 -0.198 0.000 2.224 209 Y HA -0.171 4.377 4.550 -0.003 0.000 0.289 209 Y C 2.257 178.117 175.900 -0.066 0.000 1.146 209 Y CA 1.804 59.846 58.100 -0.098 0.000 1.182 209 Y CB -0.201 38.215 38.460 -0.073 0.000 0.983 209 Y HN 0.298 nan 8.280 nan 0.000 0.524 210 N N 0.289 118.925 118.700 -0.107 0.000 2.398 210 N HA -0.055 4.683 4.740 -0.003 0.000 0.188 210 N C -0.548 174.896 175.510 -0.110 0.000 1.122 210 N CA 0.446 53.410 53.050 -0.143 0.000 0.866 210 N CB -0.104 38.366 38.487 -0.029 0.000 0.970 210 N HN 0.309 nan 8.380 nan 0.000 0.462 211 D N 0.592 120.939 120.400 -0.089 0.000 2.380 211 D HA 0.081 4.719 4.640 -0.003 0.000 0.230 211 D C 0.939 177.213 176.300 -0.042 0.000 1.154 211 D CA -0.206 53.779 54.000 -0.025 0.000 0.859 211 D CB 0.722 41.565 40.800 0.072 0.000 1.045 211 D HN 0.051 nan 8.370 nan 0.000 0.495 212 S N 2.966 118.639 115.700 -0.046 0.000 2.595 212 S HA -0.062 4.406 4.470 -0.003 0.000 0.235 212 S C 1.752 176.338 174.600 -0.023 0.000 0.974 212 S CA 0.148 58.322 58.200 -0.044 0.000 0.942 212 S CB -0.233 62.943 63.200 -0.041 0.000 0.766 212 S HN 0.572 nan 8.310 nan 0.000 0.536 213 L N 1.454 122.669 121.223 -0.013 0.000 2.591 213 L HA 0.291 4.630 4.340 -0.003 0.000 0.228 213 L C 0.620 177.486 176.870 -0.007 0.000 1.133 213 L CA -0.202 54.628 54.840 -0.017 0.000 0.880 213 L CB -0.001 42.041 42.059 -0.029 0.000 1.033 213 L HN 0.420 nan 8.230 nan 0.000 0.450 214 V N -5.397 114.523 119.914 0.011 0.000 3.102 214 V HA 0.602 4.721 4.120 -0.003 0.000 0.312 214 V C -1.286 174.818 176.094 0.017 0.000 1.135 214 V CA -0.974 61.343 62.300 0.028 0.000 1.022 214 V CB 2.694 34.564 31.823 0.079 0.000 1.056 214 V HN -0.157 nan 8.190 nan 0.000 0.436 215 D N 0.824 121.243 120.400 0.032 0.000 2.269 215 D HA 0.677 5.316 4.640 -0.003 0.000 0.244 215 D C -1.069 175.266 176.300 0.060 0.000 0.992 215 D CA -0.175 53.846 54.000 0.035 0.000 0.894 215 D CB 2.671 43.496 40.800 0.041 0.000 1.248 215 D HN 0.664 nan 8.370 nan 0.000 0.468 216 V N 0.253 120.209 119.914 0.070 0.000 2.789 216 V HA 0.587 4.706 4.120 -0.003 0.000 0.311 216 V C -1.231 174.931 176.094 0.113 0.000 1.073 216 V CA -0.298 62.060 62.300 0.097 0.000 0.921 216 V CB 2.060 33.939 31.823 0.094 0.000 1.009 216 V HN 0.509 nan 8.190 nan 0.000 0.426 217 S N 6.132 121.910 115.700 0.129 0.000 2.647 217 S HA 0.583 5.051 4.470 -0.003 0.000 0.300 217 S C -1.106 173.585 174.600 0.152 0.000 1.129 217 S CA -0.561 57.719 58.200 0.133 0.000 1.029 217 S CB 1.213 64.495 63.200 0.137 0.000 1.007 217 S HN 0.897 nan 8.310 nan 0.000 0.484 218 L N 6.617 127.919 121.223 0.132 0.000 2.264 218 L HA 0.611 4.949 4.340 -0.003 0.000 0.287 218 L C -1.060 175.878 176.870 0.115 0.000 1.039 218 L CA -0.547 54.374 54.840 0.135 0.000 0.829 218 L CB 0.830 42.957 42.059 0.112 0.000 1.211 218 L HN 0.478 nan 8.230 nan 0.000 0.427 219 V N 6.934 126.928 119.914 0.133 0.000 2.406 219 V HA 0.297 4.415 4.120 -0.003 0.000 0.272 219 V C -1.664 174.460 176.094 0.049 0.000 1.043 219 V CA -1.249 61.101 62.300 0.083 0.000 0.915 219 V CB 1.197 33.075 31.823 0.091 0.000 0.988 219 V HN 0.665 nan 8.190 nan 0.000 0.466 220 P HA 0.205 nan 4.420 nan 0.000 0.237 220 P C -0.185 177.105 177.300 -0.018 0.000 1.723 220 P CA 0.289 63.397 63.100 0.012 0.000 0.882 220 P CB 0.098 31.803 31.700 0.009 0.000 1.810 221 I N -0.588 119.958 120.570 -0.041 0.000 2.498 221 I HA 0.507 4.675 4.170 -0.003 0.000 0.301 221 I C 0.870 176.992 176.117 0.009 0.000 0.984 221 I CA -0.144 61.114 61.300 -0.070 0.000 1.204 221 I CB 1.474 39.334 38.000 -0.233 0.000 1.362 221 I HN 0.266 nan 8.210 nan 0.000 0.471 222 A N 5.347 128.177 122.820 0.016 0.000 5.295 222 A HA -0.379 3.939 4.320 -0.003 0.000 0.313 222 A C 0.827 178.442 177.584 0.052 0.000 1.912 222 A CA 1.498 53.563 52.037 0.047 0.000 0.714 222 A CB -1.770 17.287 19.000 0.095 0.000 1.319 222 A HN 0.879 nan 8.150 nan 0.000 0.375 223 D N 0.792 121.244 120.400 0.087 0.000 2.491 223 D HA 0.458 5.097 4.640 -0.003 0.000 0.228 223 D C 0.371 176.744 176.300 0.122 0.000 1.183 223 D CA 2.101 56.157 54.000 0.093 0.000 0.827 223 D CB -0.492 40.377 40.800 0.116 0.000 0.989 223 D HN 2.097 nan 8.370 nan 0.000 0.494 224 G N -0.188 108.678 108.800 0.111 0.000 3.190 224 G HA2 -0.061 3.898 3.960 -0.003 0.000 0.686 224 G HA3 -0.061 3.898 3.960 -0.003 0.000 0.686 224 G C -0.864 174.141 174.900 0.175 0.000 1.033 224 G CA -0.386 44.791 45.100 0.128 0.000 0.797 224 G HN 0.281 nan 8.290 nan 0.000 0.567 225 V N 2.232 122.263 119.914 0.196 0.000 2.525 225 V HA 0.676 4.794 4.120 -0.003 0.000 0.299 225 V C 0.479 176.737 176.094 0.273 0.000 1.034 225 V CA -0.621 61.845 62.300 0.277 0.000 0.863 225 V CB 1.988 34.042 31.823 0.384 0.000 0.999 225 V HN 0.995 nan 8.190 nan 0.000 0.423 226 S N 5.582 121.448 115.700 0.276 0.000 2.457 226 S HA 0.632 5.100 4.470 -0.003 0.000 0.289 226 S C -0.274 174.489 174.600 0.271 0.000 1.163 226 S CA -0.460 57.900 58.200 0.267 0.000 1.078 226 S CB 0.667 64.046 63.200 0.299 0.000 0.987 226 S HN 0.525 nan 8.310 nan 0.000 0.482 227 L N 4.088 125.454 121.223 0.239 0.000 2.257 227 L HA 0.511 4.849 4.340 -0.003 0.000 0.290 227 L C -0.843 176.131 176.870 0.173 0.000 1.044 227 L CA -0.658 54.306 54.840 0.206 0.000 0.810 227 L CB 0.833 43.004 42.059 0.188 0.000 1.193 227 L HN 0.289 nan 8.230 nan 0.000 0.425 228 V N 4.342 124.360 119.914 0.175 0.000 2.376 228 V HA 0.409 4.528 4.120 -0.003 0.000 0.287 228 V C -0.024 176.147 176.094 0.127 0.000 1.015 228 V CA -0.614 61.777 62.300 0.152 0.000 0.834 228 V CB 1.751 33.689 31.823 0.191 0.000 1.001 228 V HN 0.703 nan 8.190 nan 0.000 0.428 229 R N 3.979 124.536 120.500 0.094 0.000 2.295 229 R HA 0.422 4.760 4.340 -0.003 0.000 0.324 229 R C -0.115 176.213 176.300 0.046 0.000 0.968 229 R CA -0.741 55.401 56.100 0.069 0.000 0.837 229 R CB 1.111 31.447 30.300 0.059 0.000 1.133 229 R HN 0.694 nan 8.270 nan 0.000 0.450 230 K N 4.642 125.059 120.400 0.029 0.000 2.378 230 K HA 0.069 4.388 4.320 -0.003 0.000 0.288 230 K C -0.402 176.187 176.600 -0.017 0.000 1.057 230 K CA -0.083 56.203 56.287 -0.003 0.000 0.971 230 K CB 0.540 33.027 32.500 -0.021 0.000 0.975 230 K HN 0.525 nan 8.250 nan 0.000 0.475 231 R N 3.229 123.714 120.500 -0.025 0.000 2.694 231 R HA 0.115 4.453 4.340 -0.003 0.000 0.268 231 R C 0.084 176.323 176.300 -0.101 0.000 1.061 231 R CA -0.349 55.725 56.100 -0.043 0.000 1.133 231 R CB 0.390 30.673 30.300 -0.028 0.000 1.020 231 R HN 0.528 nan 8.270 nan 0.000 0.475 232 L N 1.838 122.966 121.223 -0.160 0.000 2.467 232 L HA 0.026 4.364 4.340 -0.003 0.000 0.270 232 L C 0.432 177.038 176.870 -0.439 0.000 1.205 232 L CA 0.504 55.164 54.840 -0.300 0.000 0.828 232 L CB 0.302 42.140 42.059 -0.368 0.000 1.101 232 L HN 0.520 nan 8.230 nan 0.000 0.479 233 E N 2.220 122.208 120.200 -0.352 0.000 2.069 233 E HA 0.142 4.490 4.350 -0.003 0.000 0.254 233 E C -0.644 175.830 176.600 -0.210 0.000 1.088 233 E CA -0.152 56.106 56.400 -0.237 0.000 1.017 233 E CB 0.040 29.666 29.700 -0.124 0.000 1.226 233 E HN 0.459 nan 8.360 nan 0.000 0.458 234 H N 0.000 119.062 119.070 -0.013 0.000 2.539 234 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 234 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 234 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 234 H HN 0.000 nan 8.280 nan 0.000 0.496