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 2wzy_1_D DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFNRS PMYPGPTKDD PLTVTLGFTL QDIVKADSST DATA SEQUENCE NEVDLVYYEQ QRWKLNSLMW DPNEYGNITD FRTSAADIWT PDITAYSSTR DATA SEQUENCE PVQVLSPQIA VVTHDGSVMF IPAQRLSFMc DPTGVDSEEG ATcAVKFGSW DATA SEQUENCE VYSGFEIDLK TDTDQVDLSS YYASSKYEIL SATQTRQVQH YSCCPEPYID DATA SEQUENCE VNLVVKFRER R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.339 176.300 0.065 0.000 2.045 -2 D CA 0.000 54.029 54.000 0.048 0.000 0.868 -2 D CB 0.000 40.811 40.800 0.019 0.000 0.688 -1 K N 0.143 120.572 120.400 0.048 0.000 2.167 -1 K HA 0.545 4.699 4.320 -0.277 0.000 0.203 -1 K C 2.278 178.904 176.600 0.043 0.000 1.052 -1 K CA 1.581 57.893 56.287 0.041 0.000 0.956 -1 K CB -0.645 31.871 32.500 0.026 0.000 0.735 -1 K HN 0.782 nan 8.250 nan 0.000 0.451 0 L N 0.005 121.257 121.223 0.048 0.000 2.093 0 L HA -0.006 4.168 4.340 -0.277 0.000 0.208 0 L C 2.332 179.221 176.870 0.033 0.000 1.085 0 L CA 2.258 57.117 54.840 0.032 0.000 0.755 0 L CB -0.480 41.597 42.059 0.031 0.000 0.904 0 L HN 0.620 nan 8.230 nan 0.000 0.435 1 H N -1.161 117.908 119.070 -0.002 0.000 2.372 1 H HA -0.050 4.339 4.556 -0.277 0.000 0.301 1 H C 2.325 177.655 175.328 0.004 0.000 1.065 1 H CA 1.439 57.487 56.048 -0.001 0.000 1.364 1 H CB 0.112 29.874 29.762 0.001 0.000 1.406 1 H HN 0.536 nan 8.280 nan 0.000 0.521 2 S N -0.563 115.227 115.700 0.151 0.000 2.595 2 S HA -0.132 4.172 4.470 -0.277 0.000 0.235 2 S C 1.854 176.478 174.600 0.040 0.000 0.974 2 S CA 1.010 59.269 58.200 0.099 0.000 0.942 2 S CB 0.071 63.321 63.200 0.084 0.000 0.766 2 S HN 0.587 nan 8.310 nan 0.000 0.536 3 Q N 0.253 120.058 119.800 0.008 0.000 2.304 3 Q HA 0.324 4.498 4.340 -0.277 0.000 0.204 3 Q C 2.172 178.135 176.000 -0.062 0.000 0.936 3 Q CA 0.640 56.428 55.803 -0.026 0.000 0.878 3 Q CB -0.286 28.438 28.738 -0.024 0.000 0.983 3 Q HN 0.661 nan 8.270 nan 0.000 0.516 4 A N 1.069 123.835 122.820 -0.090 0.000 2.015 4 A HA -0.151 4.002 4.320 -0.277 0.000 0.219 4 A C 1.651 179.173 177.584 -0.104 0.000 1.163 4 A CA 1.277 53.236 52.037 -0.129 0.000 0.646 4 A CB -0.412 18.458 19.000 -0.216 0.000 0.806 4 A HN 0.368 nan 8.150 nan 0.000 0.448 5 N N -0.200 118.463 118.700 -0.061 0.000 2.142 5 N HA -0.107 4.467 4.740 -0.277 0.000 0.186 5 N C 1.577 177.077 175.510 -0.017 0.000 1.023 5 N CA 1.288 54.349 53.050 0.019 0.000 0.852 5 N CB -0.469 38.076 38.487 0.096 0.000 0.998 5 N HN 0.408 nan 8.380 nan 0.000 0.424 6 L N 1.044 122.222 121.223 -0.075 0.000 2.083 6 L HA 0.034 4.208 4.340 -0.277 0.000 0.209 6 L C 2.080 178.794 176.870 -0.261 0.000 1.083 6 L CA 1.384 56.116 54.840 -0.181 0.000 0.752 6 L CB -0.459 41.523 42.059 -0.129 0.000 0.899 6 L HN 0.121 nan 8.230 nan 0.000 0.433 7 M N -1.422 118.069 119.600 -0.182 0.000 2.200 7 M HA -0.161 4.153 4.480 -0.277 0.000 0.265 7 M C 2.414 178.615 176.300 -0.166 0.000 1.066 7 M CA 1.393 56.581 55.300 -0.188 0.000 1.127 7 M CB -0.262 32.256 32.600 -0.136 0.000 1.379 7 M HN 0.189 nan 8.290 nan 0.000 0.420 8 R N 0.558 120.997 120.500 -0.101 0.000 2.115 8 R HA -0.144 4.030 4.340 -0.277 0.000 0.230 8 R C 2.088 178.368 176.300 -0.033 0.000 1.111 8 R CA 0.962 57.046 56.100 -0.026 0.000 0.976 8 R CB -0.158 30.166 30.300 0.041 0.000 0.870 8 R HN 0.244 nan 8.270 nan 0.000 0.445 9 L N 1.294 122.394 121.223 -0.205 0.000 2.046 9 L HA -0.120 4.054 4.340 -0.277 0.000 0.208 9 L C 1.472 178.010 176.870 -0.555 0.000 1.077 9 L CA 1.911 56.364 54.840 -0.645 0.000 0.747 9 L CB -0.235 41.243 42.059 -0.969 0.000 0.896 9 L HN 0.001 nan 8.230 nan 0.000 0.432 10 K N -1.033 119.064 120.400 -0.505 0.000 2.296 10 K HA 0.016 4.170 4.320 -0.277 0.000 0.200 10 K C 1.960 178.496 176.600 -0.107 0.000 1.048 10 K CA 1.064 57.108 56.287 -0.405 0.000 0.966 10 K CB -0.009 32.087 32.500 -0.673 0.000 0.754 10 K HN 0.318 nan 8.250 nan 0.000 0.466 11 S N 1.489 117.118 115.700 -0.119 0.000 2.387 11 S HA -0.096 4.208 4.470 -0.277 0.000 0.226 11 S C 1.088 175.703 174.600 0.025 0.000 1.026 11 S CA 1.241 59.425 58.200 -0.027 0.000 0.972 11 S CB -0.136 63.041 63.200 -0.038 0.000 0.814 11 S HN 0.260 nan 8.310 nan 0.000 0.477 12 D N 1.010 121.411 120.400 0.003 0.000 2.348 12 D HA 0.098 4.572 4.640 -0.277 0.000 0.216 12 D C 1.446 177.765 176.300 0.031 0.000 0.970 12 D CA 0.524 54.547 54.000 0.039 0.000 0.889 12 D CB -0.008 40.853 40.800 0.103 0.000 0.912 12 D HN 0.349 nan 8.370 nan 0.000 0.524 13 L N -1.706 119.534 121.223 0.029 0.000 2.453 13 L HA 0.132 4.306 4.340 -0.277 0.000 0.190 13 L C 1.671 178.539 176.870 -0.004 0.000 1.093 13 L CA 0.089 54.933 54.840 0.007 0.000 0.834 13 L CB -0.276 41.769 42.059 -0.024 0.000 1.090 13 L HN -0.128 nan 8.230 nan 0.000 0.489 14 F N 0.990 120.917 119.950 -0.037 0.000 2.163 14 F HA -0.091 4.266 4.527 -0.283 0.000 0.297 14 F C 2.090 177.890 175.800 -0.001 0.000 1.094 14 F CA 1.624 59.620 58.000 -0.007 0.000 1.290 14 F CB -0.536 38.445 39.000 -0.031 0.000 1.017 14 F HN 0.086 nan 8.300 nan 0.000 0.483 15 N N -1.125 117.680 118.700 0.175 0.000 2.432 15 N HA 0.026 4.600 4.740 -0.277 0.000 0.174 15 N C 1.795 177.342 175.510 0.062 0.000 1.037 15 N CA -0.058 53.049 53.050 0.094 0.000 0.892 15 N CB 0.026 38.550 38.487 0.061 0.000 1.049 15 N HN -0.004 nan 8.380 nan 0.000 0.442 16 R N 1.634 122.169 120.500 0.058 0.000 2.189 16 R HA -0.032 4.142 4.340 -0.277 0.000 0.218 16 R C 0.058 176.382 176.300 0.041 0.000 1.074 16 R CA 0.869 56.997 56.100 0.046 0.000 0.991 16 R CB -0.168 30.162 30.300 0.051 0.000 0.883 16 R HN 0.299 nan 8.270 nan 0.000 0.457 17 S N -0.557 115.166 115.700 0.038 0.000 3.654 17 S HA -0.131 4.173 4.470 -0.277 0.000 0.640 17 S C -2.569 172.049 174.600 0.030 0.000 2.223 17 S CA -0.253 57.964 58.200 0.030 0.000 2.391 17 S CB -1.687 61.532 63.200 0.031 0.000 0.328 17 S HN 0.339 nan 8.310 nan 0.000 1.790 18 P HA 0.391 nan 4.420 nan 0.000 0.278 18 P C -0.142 177.174 177.300 0.027 0.000 1.238 18 P CA -0.562 62.553 63.100 0.024 0.000 0.794 18 P CB 0.322 32.033 31.700 0.019 0.000 0.955 19 M N 1.606 121.221 119.600 0.025 0.000 2.241 19 M HA 0.096 4.410 4.480 -0.277 0.000 0.335 19 M C 0.252 176.597 176.300 0.076 0.000 1.122 19 M CA -0.507 54.815 55.300 0.036 0.000 1.164 19 M CB -0.086 32.532 32.600 0.031 0.000 1.459 19 M HN 0.406 nan 8.290 nan 0.000 0.461 20 Y N 5.690 125.976 120.300 -0.022 0.000 2.729 20 Y HA 0.051 4.435 4.550 -0.276 0.000 0.331 20 Y C -1.274 174.583 175.900 -0.072 0.000 1.208 20 Y CA -0.929 57.138 58.100 -0.055 0.000 1.521 20 Y CB 0.216 38.645 38.460 -0.052 0.000 1.233 20 Y HN 0.452 nan 8.280 nan 0.000 0.539 21 P HA 0.223 nan 4.420 nan 0.000 0.240 21 P C 0.074 176.951 177.300 -0.705 0.000 1.190 21 P CA 1.208 64.030 63.100 -0.464 0.000 0.781 21 P CB 0.321 31.832 31.700 -0.315 0.000 0.931 22 G N 0.680 108.489 108.800 -1.652 0.000 2.497 22 G HA2 0.000 3.794 3.960 -0.277 0.000 0.686 22 G HA3 0.000 3.794 3.960 -0.277 0.000 0.686 22 G C -3.369 170.863 174.900 -1.112 0.000 1.288 22 G CA -0.831 43.356 45.100 -1.522 0.000 0.899 22 G HN -0.018 nan 8.290 nan 0.000 0.608 23 P HA 0.547 nan 4.420 nan 0.000 0.276 23 P C 0.089 177.245 177.300 -0.239 0.000 1.252 23 P CA 0.160 63.008 63.100 -0.420 0.000 0.802 23 P CB 1.370 32.781 31.700 -0.481 0.000 1.035 24 T N -3.213 111.263 114.554 -0.130 0.000 2.883 24 T HA 0.381 4.565 4.350 -0.277 0.000 0.296 24 T C 0.998 175.686 174.700 -0.020 0.000 1.117 24 T CA -0.894 61.181 62.100 -0.042 0.000 1.006 24 T CB 1.574 70.415 68.868 -0.046 0.000 1.191 24 T HN 0.150 nan 8.240 nan 0.000 0.508 25 K N 0.106 120.513 120.400 0.012 0.000 2.127 25 K HA -0.160 3.994 4.320 -0.277 0.000 0.208 25 K C 1.170 177.733 176.600 -0.061 0.000 1.047 25 K CA 1.984 58.265 56.287 -0.010 0.000 0.927 25 K CB -0.196 32.295 32.500 -0.015 0.000 0.716 25 K HN 0.541 nan 8.250 nan 0.000 0.450 26 D N -0.089 120.280 120.400 -0.051 0.000 2.289 26 D HA -0.066 4.408 4.640 -0.277 0.000 0.207 26 D C -0.099 176.173 176.300 -0.047 0.000 0.966 26 D CA 0.912 54.879 54.000 -0.055 0.000 0.868 26 D CB 0.221 40.995 40.800 -0.045 0.000 0.943 26 D HN 0.072 nan 8.370 nan 0.000 0.514 27 D N -0.130 120.244 120.400 -0.044 0.000 2.656 27 D HA 0.148 4.622 4.640 -0.277 0.000 0.303 27 D C -2.628 173.647 176.300 -0.041 0.000 1.199 27 D CA -1.970 52.009 54.000 -0.035 0.000 0.797 27 D CB 0.940 41.726 40.800 -0.023 0.000 1.170 27 D HN -0.058 nan 8.370 nan 0.000 0.509 28 P HA 0.275 nan 4.420 nan 0.000 0.274 28 P C -0.775 176.499 177.300 -0.042 0.000 1.256 28 P CA -0.737 62.339 63.100 -0.041 0.000 0.795 28 P CB 1.368 33.067 31.700 -0.002 0.000 1.038 29 L N 0.101 121.292 121.223 -0.053 0.000 2.436 29 L HA 0.408 4.582 4.340 -0.277 0.000 0.268 29 L C -0.570 176.306 176.870 0.011 0.000 0.974 29 L CA -0.131 54.685 54.840 -0.040 0.000 0.826 29 L CB 1.889 43.882 42.059 -0.109 0.000 1.291 29 L HN 0.228 nan 8.230 nan 0.000 0.406 30 T N 4.114 118.693 114.554 0.041 0.000 2.761 30 T HA 0.482 4.665 4.350 -0.277 0.000 0.296 30 T C -0.391 174.384 174.700 0.124 0.000 0.934 30 T CA -0.185 61.956 62.100 0.068 0.000 1.091 30 T CB 0.635 69.536 68.868 0.054 0.000 0.896 30 T HN 0.340 nan 8.240 nan 0.000 0.515 31 V N 4.680 124.668 119.914 0.123 0.000 2.384 31 V HA 0.344 4.298 4.120 -0.277 0.000 0.287 31 V C 0.437 176.602 176.094 0.119 0.000 1.020 31 V CA -0.819 61.582 62.300 0.168 0.000 0.850 31 V CB 1.696 33.601 31.823 0.136 0.000 0.987 31 V HN 0.916 nan 8.190 nan 0.000 0.436 32 T N 6.579 121.205 114.554 0.120 0.000 2.799 32 T HA 0.626 4.810 4.350 -0.277 0.000 0.286 32 T C -0.516 174.197 174.700 0.022 0.000 0.973 32 T CA -0.200 61.935 62.100 0.058 0.000 1.035 32 T CB 1.258 70.149 68.868 0.039 0.000 0.932 32 T HN 0.320 nan 8.240 nan 0.000 0.469 33 L N 2.672 123.875 121.223 -0.033 0.000 2.354 33 L HA 0.878 5.052 4.340 -0.277 0.000 0.269 33 L C 0.039 176.781 176.870 -0.214 0.000 1.005 33 L CA 0.058 54.805 54.840 -0.156 0.000 0.819 33 L CB 1.827 43.795 42.059 -0.153 0.000 1.311 33 L HN 0.841 nan 8.230 nan 0.000 0.423 34 G N 2.199 110.754 108.800 -0.408 0.000 2.703 34 G HA2 0.560 4.354 3.960 -0.277 0.000 0.294 34 G HA3 0.560 4.354 3.960 -0.277 0.000 0.294 34 G C -2.003 172.566 174.900 -0.552 0.000 1.451 34 G CA -0.436 44.463 45.100 -0.335 0.000 0.869 34 G HN 0.268 nan 8.290 nan 0.000 0.516 35 F N 0.105 119.980 119.950 -0.125 0.000 2.522 35 F HA 0.702 5.080 4.527 -0.247 0.000 0.324 35 F C 0.443 176.203 175.800 -0.067 0.000 1.077 35 F CA -0.658 57.255 58.000 -0.144 0.000 0.944 35 F CB 3.130 41.958 39.000 -0.287 0.000 1.175 35 F HN 0.270 nan 8.300 nan 0.000 0.468 36 T N 3.756 118.406 114.554 0.160 0.000 2.892 36 T HA 0.340 4.524 4.350 -0.277 0.000 0.311 36 T C -1.098 173.625 174.700 0.039 0.000 1.033 36 T CA -0.388 61.750 62.100 0.063 0.000 0.991 36 T CB 0.816 69.696 68.868 0.019 0.000 0.981 36 T HN 0.327 nan 8.240 nan 0.000 0.457 37 L N 3.828 125.096 121.223 0.074 0.000 2.278 37 L HA 0.395 4.569 4.340 -0.277 0.000 0.287 37 L C 1.221 178.202 176.870 0.185 0.000 1.072 37 L CA 0.373 55.297 54.840 0.140 0.000 0.819 37 L CB 1.026 43.163 42.059 0.130 0.000 1.176 37 L HN 0.702 nan 8.230 nan 0.000 0.435 38 Q N 2.056 121.885 119.800 0.048 0.000 2.324 38 Q HA 0.133 4.306 4.340 -0.277 0.000 0.207 38 Q C -0.622 175.209 176.000 -0.281 0.000 0.928 38 Q CA 0.379 56.110 55.803 -0.120 0.000 0.890 38 Q CB 0.682 29.258 28.738 -0.269 0.000 1.001 38 Q HN 0.781 nan 8.270 nan 0.000 0.517 39 D N -0.836 119.507 120.400 -0.095 0.000 2.878 39 D HA 0.249 4.723 4.640 -0.277 0.000 0.211 39 D C -1.561 174.815 176.300 0.126 0.000 1.271 39 D CA -0.395 53.518 54.000 -0.145 0.000 0.845 39 D CB 1.357 42.078 40.800 -0.133 0.000 1.679 39 D HN 0.108 nan 8.370 nan 0.000 0.536 40 I N 4.187 124.902 120.570 0.242 0.000 2.291 40 I HA 0.150 4.154 4.170 -0.277 0.000 0.292 40 I C 1.374 177.610 176.117 0.199 0.000 1.064 40 I CA -0.526 60.848 61.300 0.123 0.000 1.269 40 I CB 1.428 39.381 38.000 -0.079 0.000 1.418 40 I HN 0.299 nan 8.210 nan 0.000 0.485 41 V N 5.185 125.173 119.914 0.122 0.000 2.407 41 V HA -0.021 3.933 4.120 -0.277 0.000 0.245 41 V C 0.818 177.031 176.094 0.199 0.000 1.041 41 V CA 1.306 63.688 62.300 0.136 0.000 1.040 41 V CB -0.385 31.477 31.823 0.066 0.000 0.671 41 V HN 0.711 nan 8.190 nan 0.000 0.455 42 K N -0.540 119.945 120.400 0.140 0.000 2.557 42 K HA 0.623 4.777 4.320 -0.277 0.000 0.257 42 K C -1.821 174.791 176.600 0.019 0.000 0.933 42 K CA -0.263 56.112 56.287 0.146 0.000 0.820 42 K CB 2.181 34.731 32.500 0.084 0.000 1.330 42 K HN 0.122 nan 8.250 nan 0.000 0.432 43 A N 2.947 125.804 122.820 0.062 0.000 2.335 43 A HA 0.360 4.514 4.320 -0.277 0.000 0.304 43 A C -1.494 176.116 177.584 0.042 0.000 1.118 43 A CA -0.609 51.417 52.037 -0.019 0.000 0.757 43 A CB 1.232 20.192 19.000 -0.067 0.000 1.188 43 A HN 0.650 nan 8.150 nan 0.000 0.460 44 D N 2.486 122.883 120.400 -0.005 0.000 2.392 44 D HA 0.300 4.774 4.640 -0.277 0.000 0.228 44 D C 0.991 177.287 176.300 -0.007 0.000 1.074 44 D CA 0.158 54.161 54.000 0.005 0.000 0.838 44 D CB 1.347 42.141 40.800 -0.010 0.000 1.067 44 D HN 0.396 nan 8.370 nan 0.000 0.511 45 S N 1.241 116.948 115.700 0.011 0.000 2.593 45 S HA -0.063 4.241 4.470 -0.277 0.000 0.217 45 S C 1.571 176.170 174.600 -0.002 0.000 0.966 45 S CA 0.290 58.492 58.200 0.003 0.000 0.914 45 S CB -0.049 63.160 63.200 0.014 0.000 0.776 45 S HN 0.345 nan 8.310 nan 0.000 0.523 46 S N 1.535 117.235 115.700 -0.000 0.000 2.486 46 S HA -0.007 4.297 4.470 -0.277 0.000 0.220 46 S C 1.645 176.240 174.600 -0.008 0.000 1.011 46 S CA 0.677 58.876 58.200 -0.002 0.000 0.921 46 S CB -0.618 62.584 63.200 0.003 0.000 0.785 46 S HN 0.661 nan 8.310 nan 0.000 0.517 47 T N -2.179 112.366 114.554 -0.015 0.000 2.975 47 T HA 0.297 4.481 4.350 -0.277 0.000 0.257 47 T C 0.144 174.823 174.700 -0.035 0.000 1.003 47 T CA -0.086 62.001 62.100 -0.022 0.000 0.932 47 T CB -0.403 68.452 68.868 -0.022 0.000 1.087 47 T HN 0.229 nan 8.240 nan 0.000 0.512 48 N N 2.041 120.714 118.700 -0.044 0.000 2.746 48 N HA -0.122 4.452 4.740 -0.277 0.000 0.250 48 N C -1.072 174.367 175.510 -0.118 0.000 1.055 48 N CA 0.716 53.725 53.050 -0.068 0.000 0.699 48 N CB -1.354 37.103 38.487 -0.050 0.000 0.919 48 N HN 0.756 nan 8.380 nan 0.000 0.548 49 E N -0.563 119.556 120.200 -0.134 0.000 2.234 49 E HA 0.597 4.780 4.350 -0.277 0.000 0.266 49 E C -0.607 175.845 176.600 -0.248 0.000 0.877 49 E CA -0.803 55.476 56.400 -0.201 0.000 0.758 49 E CB 2.279 31.910 29.700 -0.114 0.000 1.170 49 E HN -0.034 nan 8.360 nan 0.000 0.415 50 V N 2.714 122.351 119.914 -0.462 0.000 2.628 50 V HA 0.292 4.245 4.120 -0.277 0.000 0.306 50 V C -0.874 175.086 176.094 -0.223 0.000 1.045 50 V CA -0.847 61.217 62.300 -0.393 0.000 0.905 50 V CB 2.056 33.571 31.823 -0.514 0.000 0.997 50 V HN 0.640 nan 8.190 nan 0.000 0.436 51 D N 3.668 124.031 120.400 -0.062 0.000 2.256 51 D HA 0.657 5.131 4.640 -0.277 0.000 0.240 51 D C -0.767 175.595 176.300 0.103 0.000 1.062 51 D CA -0.190 53.843 54.000 0.056 0.000 0.832 51 D CB 1.807 42.628 40.800 0.035 0.000 1.135 51 D HN 0.125 nan 8.370 nan 0.000 0.484 52 L N 1.916 123.260 121.223 0.202 0.000 2.333 52 L HA 0.589 4.762 4.340 -0.277 0.000 0.269 52 L C -0.726 176.239 176.870 0.159 0.000 1.010 52 L CA -1.020 53.953 54.840 0.220 0.000 0.818 52 L CB 2.231 44.500 42.059 0.350 0.000 1.306 52 L HN 0.145 nan 8.230 nan 0.000 0.430 53 V N 3.357 123.343 119.914 0.120 0.000 2.531 53 V HA 0.623 4.577 4.120 -0.277 0.000 0.301 53 V C -1.214 174.922 176.094 0.070 0.000 1.034 53 V CA -0.614 61.680 62.300 -0.010 0.000 0.865 53 V CB 1.482 33.280 31.823 -0.041 0.000 0.995 53 V HN 0.719 nan 8.190 nan 0.000 0.424 54 Y N 3.084 123.410 120.300 0.043 0.000 2.609 54 Y HA 0.783 5.153 4.550 -0.300 0.000 0.336 54 Y C -1.823 174.177 175.900 0.167 0.000 1.129 54 Y CA -1.668 56.446 58.100 0.022 0.000 1.040 54 Y CB 1.230 39.738 38.460 0.081 0.000 1.310 54 Y HN 0.429 nan 8.280 nan 0.000 0.460 55 Y N 1.021 121.447 120.300 0.210 0.000 2.326 55 Y HA 0.402 4.833 4.550 -0.198 0.000 0.337 55 Y C 0.024 176.005 175.900 0.135 0.000 1.023 55 Y CA -1.811 56.339 58.100 0.084 0.000 1.143 55 Y CB 1.456 39.919 38.460 0.005 0.000 1.183 55 Y HN 0.727 nan 8.280 nan 0.000 0.485 56 E N 3.339 123.646 120.200 0.179 0.000 2.063 56 E HA 0.160 4.344 4.350 -0.277 0.000 0.265 56 E C -0.877 175.571 176.600 -0.253 0.000 0.919 56 E CA -0.566 55.742 56.400 -0.154 0.000 0.756 56 E CB 0.679 30.349 29.700 -0.049 0.000 1.120 56 E HN 0.702 nan 8.360 nan 0.000 0.414 57 Q N 3.773 123.398 119.800 -0.290 0.000 2.288 57 Q HA 0.123 4.297 4.340 -0.277 0.000 0.258 57 Q C -1.003 174.899 176.000 -0.162 0.000 0.957 57 Q CA -0.054 55.638 55.803 -0.185 0.000 0.919 57 Q CB 0.826 29.488 28.738 -0.125 0.000 1.185 57 Q HN 0.533 nan 8.270 nan 0.000 0.408 58 Q N 3.636 123.424 119.800 -0.020 0.000 2.337 58 Q HA 0.506 4.680 4.340 -0.277 0.000 0.270 58 Q C -1.175 174.981 176.000 0.260 0.000 1.043 58 Q CA -0.679 55.219 55.803 0.158 0.000 0.794 58 Q CB 2.706 31.639 28.738 0.325 0.000 1.281 58 Q HN 0.435 nan 8.270 nan 0.000 0.446 59 R N 2.654 123.316 120.500 0.270 0.000 2.574 59 R HA 0.584 4.758 4.340 -0.277 0.000 0.288 59 R C -2.004 174.499 176.300 0.339 0.000 1.004 59 R CA -0.442 55.755 56.100 0.161 0.000 0.895 59 R CB 1.411 31.724 30.300 0.023 0.000 1.191 59 R HN 0.811 nan 8.270 nan 0.000 0.444 60 W N 2.578 123.886 121.300 0.015 0.000 3.137 60 W HA 0.549 5.028 4.660 -0.301 0.000 0.324 60 W C -1.900 174.591 176.519 -0.046 0.000 1.253 60 W CA -1.019 56.329 57.345 0.005 0.000 1.183 60 W CB 1.042 30.546 29.460 0.072 0.000 1.424 60 W HN 0.358 nan 8.180 nan 0.000 0.566 61 K N 2.277 122.730 120.400 0.088 0.000 2.378 61 K HA 0.722 4.876 4.320 -0.277 0.000 0.252 61 K C -1.729 174.834 176.600 -0.062 0.000 0.931 61 K CA -0.678 55.569 56.287 -0.067 0.000 0.794 61 K CB 1.548 34.006 32.500 -0.069 0.000 1.181 61 K HN 0.733 nan 8.250 nan 0.000 0.425 62 L N 3.852 125.004 121.223 -0.117 0.000 2.410 62 L HA 0.336 4.510 4.340 -0.277 0.000 0.270 62 L C 0.628 177.441 176.870 -0.096 0.000 0.983 62 L CA -0.668 54.079 54.840 -0.155 0.000 0.822 62 L CB 2.006 43.923 42.059 -0.237 0.000 1.285 62 L HN 0.792 nan 8.230 nan 0.000 0.409 63 N N 0.322 118.979 118.700 -0.071 0.000 2.166 63 N HA -0.194 4.380 4.740 -0.277 0.000 0.186 63 N C 1.685 177.200 175.510 0.008 0.000 1.019 63 N CA 1.408 54.442 53.050 -0.027 0.000 0.856 63 N CB 0.143 38.622 38.487 -0.012 0.000 0.993 63 N HN 0.730 nan 8.380 nan 0.000 0.426 64 S N 0.178 115.883 115.700 0.008 0.000 2.547 64 S HA 0.005 4.309 4.470 -0.277 0.000 0.235 64 S C 1.260 175.895 174.600 0.057 0.000 0.980 64 S CA 0.585 58.810 58.200 0.041 0.000 0.941 64 S CB -0.155 63.077 63.200 0.053 0.000 0.763 64 S HN 0.265 nan 8.310 nan 0.000 0.532 65 L N 0.352 121.609 121.223 0.056 0.000 2.857 65 L HA 0.440 4.614 4.340 -0.277 0.000 0.249 65 L C 0.302 177.318 176.870 0.243 0.000 1.172 65 L CA -0.201 54.724 54.840 0.142 0.000 0.980 65 L CB 0.029 42.130 42.059 0.071 0.000 1.299 65 L HN 0.274 nan 8.230 nan 0.000 0.535 66 M N 0.346 120.036 119.600 0.151 0.000 2.249 66 M HA 0.279 4.592 4.480 -0.277 0.000 0.351 66 M C -0.763 175.720 176.300 0.306 0.000 1.180 66 M CA -0.072 55.286 55.300 0.098 0.000 1.127 66 M CB 0.876 33.480 32.600 0.008 0.000 1.546 66 M HN 0.126 nan 8.290 nan 0.000 0.461 67 W N 1.087 122.444 121.300 0.095 0.000 3.075 67 W HA 0.588 5.078 4.660 -0.284 0.000 0.334 67 W C -1.840 174.795 176.519 0.193 0.000 1.243 67 W CA -1.042 56.383 57.345 0.133 0.000 1.170 67 W CB 0.569 30.045 29.460 0.026 0.000 1.452 67 W HN 0.459 nan 8.180 nan 0.000 0.572 68 D N 1.909 122.555 120.400 0.410 0.000 2.317 68 D HA 0.394 4.868 4.640 -0.277 0.000 0.234 68 D C -1.569 174.986 176.300 0.426 0.000 1.112 68 D CA -2.505 51.647 54.000 0.253 0.000 0.840 68 D CB 2.096 43.015 40.800 0.198 0.000 1.078 68 D HN 0.029 nan 8.370 nan 0.000 0.486 69 P HA -0.144 nan 4.420 nan 0.000 0.217 69 P C 0.890 178.329 177.300 0.231 0.000 1.148 69 P CA 0.803 64.068 63.100 0.275 0.000 0.828 69 P CB 0.242 31.921 31.700 -0.035 0.000 0.783 70 N N 0.020 118.799 118.700 0.131 0.000 2.069 70 N HA -0.173 4.400 4.740 -0.277 0.000 0.191 70 N C 1.420 176.964 175.510 0.057 0.000 1.031 70 N CA 1.305 54.401 53.050 0.075 0.000 0.852 70 N CB -0.703 37.808 38.487 0.040 0.000 1.018 70 N HN 0.348 nan 8.380 nan 0.000 0.423 71 E N -0.871 119.363 120.200 0.056 0.000 2.516 71 E HA -0.069 4.115 4.350 -0.277 0.000 0.199 71 E C -0.164 176.155 176.600 -0.469 0.000 1.069 71 E CA 0.454 56.736 56.400 -0.197 0.000 0.876 71 E CB 0.068 29.615 29.700 -0.255 0.000 0.843 71 E HN 0.485 nan 8.360 nan 0.000 0.530 72 Y N -1.054 119.318 120.300 0.121 0.000 2.720 72 Y HA 0.295 4.681 4.550 -0.273 0.000 0.264 72 Y C 0.872 176.829 175.900 0.095 0.000 0.989 72 Y CA -0.295 57.858 58.100 0.087 0.000 1.100 72 Y CB 1.170 39.664 38.460 0.056 0.000 1.196 72 Y HN 0.008 nan 8.280 nan 0.000 0.631 73 G N 1.122 110.024 108.800 0.171 0.000 2.160 73 G HA2 -0.373 3.421 3.960 -0.277 0.000 0.251 73 G HA3 -0.373 3.421 3.960 -0.277 0.000 0.251 73 G C 0.375 175.352 174.900 0.128 0.000 1.008 73 G CA 0.436 45.620 45.100 0.140 0.000 0.724 73 G HN 0.509 nan 8.290 nan 0.000 0.514 74 N N -1.917 116.868 118.700 0.141 0.000 2.818 74 N HA -0.167 4.407 4.740 -0.277 0.000 0.250 74 N C 0.429 176.021 175.510 0.137 0.000 1.108 74 N CA 1.435 54.548 53.050 0.106 0.000 0.745 74 N CB -1.454 37.066 38.487 0.054 0.000 1.104 74 N HN 0.757 nan 8.380 nan 0.000 0.557 75 I N 1.158 121.868 120.570 0.233 0.000 2.471 75 I HA 0.030 4.034 4.170 -0.277 0.000 0.286 75 I C 1.822 178.199 176.117 0.434 0.000 1.079 75 I CA 0.390 61.863 61.300 0.289 0.000 1.398 75 I CB 0.944 39.102 38.000 0.263 0.000 1.403 75 I HN 0.187 nan 8.210 nan 0.000 0.530 76 T N 0.405 115.150 114.554 0.320 0.000 2.990 76 T HA 0.146 4.330 4.350 -0.277 0.000 0.250 76 T C 0.097 175.054 174.700 0.429 0.000 1.041 76 T CA -0.190 62.062 62.100 0.254 0.000 1.010 76 T CB 0.063 68.992 68.868 0.101 0.000 1.003 76 T HN 0.708 nan 8.240 nan 0.000 0.499 77 D N 0.370 121.068 120.400 0.497 0.000 2.648 77 D HA 0.443 4.917 4.640 -0.277 0.000 0.244 77 D C -1.064 175.466 176.300 0.383 0.000 1.244 77 D CA -0.812 53.420 54.000 0.387 0.000 0.772 77 D CB 1.603 42.492 40.800 0.150 0.000 1.379 77 D HN 0.330 nan 8.370 nan 0.000 0.428 78 F N -1.855 118.205 119.950 0.184 0.000 2.789 78 F HA 0.764 5.132 4.527 -0.265 0.000 0.319 78 F C -1.340 174.490 175.800 0.051 0.000 1.168 78 F CA -1.161 56.876 58.000 0.061 0.000 0.934 78 F CB 1.082 40.061 39.000 -0.035 0.000 1.375 78 F HN 0.108 nan 8.300 nan 0.000 0.480 79 R N 0.676 121.329 120.500 0.256 0.000 2.604 79 R HA 0.726 4.900 4.340 -0.277 0.000 0.287 79 R C -1.021 175.431 176.300 0.254 0.000 0.970 79 R CA -0.736 55.437 56.100 0.122 0.000 0.946 79 R CB 1.479 31.831 30.300 0.086 0.000 1.127 79 R HN 0.928 nan 8.270 nan 0.000 0.473 80 T N -0.661 113.982 114.554 0.147 0.000 2.916 80 T HA 0.213 4.397 4.350 -0.277 0.000 0.305 80 T C -0.722 174.037 174.700 0.099 0.000 1.119 80 T CA -0.389 61.826 62.100 0.192 0.000 1.008 80 T CB 1.344 70.471 68.868 0.432 0.000 1.129 80 T HN 0.502 nan 8.240 nan 0.000 0.480 81 S N 2.252 117.999 115.700 0.080 0.000 2.537 81 S HA 0.356 4.660 4.470 -0.277 0.000 0.286 81 S C 1.631 176.248 174.600 0.029 0.000 1.299 81 S CA 0.163 58.391 58.200 0.048 0.000 1.067 81 S CB 0.191 63.415 63.200 0.041 0.000 0.864 81 S HN 0.911 nan 8.310 nan 0.000 0.494 82 A N 4.610 127.396 122.820 -0.058 0.000 2.125 82 A HA 0.157 4.310 4.320 -0.277 0.000 0.219 82 A C 2.194 179.728 177.584 -0.083 0.000 1.156 82 A CA 1.483 53.403 52.037 -0.195 0.000 0.671 82 A CB -0.895 17.833 19.000 -0.453 0.000 0.794 82 A HN 1.161 nan 8.150 nan 0.000 0.459 83 A N -0.180 122.635 122.820 -0.007 0.000 2.016 83 A HA -0.011 4.143 4.320 -0.277 0.000 0.217 83 A C 1.456 179.083 177.584 0.072 0.000 1.162 83 A CA 1.471 53.522 52.037 0.022 0.000 0.662 83 A CB -0.275 18.742 19.000 0.029 0.000 0.812 83 A HN 0.402 nan 8.150 nan 0.000 0.450 84 D N -0.430 120.044 120.400 0.124 0.000 2.347 84 D HA 0.156 4.629 4.640 -0.277 0.000 0.213 84 D C 0.737 177.176 176.300 0.232 0.000 0.985 84 D CA 0.696 54.832 54.000 0.227 0.000 0.879 84 D CB 0.018 41.037 40.800 0.366 0.000 0.919 84 D HN 0.719 nan 8.370 nan 0.000 0.526 85 I N -5.029 115.646 120.570 0.174 0.000 3.108 85 I HA 0.517 4.521 4.170 -0.277 0.000 0.312 85 I C -0.806 175.447 176.117 0.227 0.000 1.095 85 I CA -1.608 59.804 61.300 0.188 0.000 1.000 85 I CB 1.546 39.661 38.000 0.193 0.000 1.229 85 I HN -0.227 nan 8.210 nan 0.000 0.454 86 W N 3.264 124.659 121.300 0.158 0.000 2.216 86 W HA 0.544 5.043 4.660 -0.269 0.000 0.326 86 W C -0.391 176.194 176.519 0.111 0.000 1.319 86 W CA 0.649 58.083 57.345 0.148 0.000 1.213 86 W CB 0.951 30.570 29.460 0.265 0.000 1.171 86 W HN 0.764 nan 8.180 nan 0.000 0.557 87 T N 4.677 118.690 114.554 -0.901 0.000 2.900 87 T HA 0.538 4.722 4.350 -0.277 0.000 0.295 87 T C -2.672 170.899 174.700 -1.882 0.000 1.044 87 T CA -2.181 59.251 62.100 -1.112 0.000 0.995 87 T CB 1.721 70.287 68.868 -0.502 0.000 1.072 87 T HN 0.308 nan 8.240 nan 0.000 0.473 88 P HA 0.218 nan 4.420 nan 0.000 0.275 88 P C -0.306 176.768 177.300 -0.375 0.000 1.228 88 P CA -0.183 62.353 63.100 -0.940 0.000 0.786 88 P CB 0.559 31.977 31.700 -0.471 0.000 0.927 89 D N 2.632 122.976 120.400 -0.094 0.000 3.085 89 D HA 0.049 4.523 4.640 -0.277 0.000 0.243 89 D C 0.275 176.671 176.300 0.159 0.000 1.232 89 D CA -0.271 53.760 54.000 0.051 0.000 0.913 89 D CB -0.558 40.336 40.800 0.155 0.000 1.108 89 D HN 0.095 nan 8.370 nan 0.000 0.468 90 I N 1.276 121.920 120.570 0.123 0.000 2.598 90 I HA 0.106 4.110 4.170 -0.277 0.000 0.284 90 I C 0.537 176.799 176.117 0.241 0.000 1.140 90 I CA 0.229 61.648 61.300 0.199 0.000 1.420 90 I CB 0.104 38.197 38.000 0.155 0.000 1.387 90 I HN -0.004 nan 8.210 nan 0.000 0.553 91 T N 4.703 119.436 114.554 0.298 0.000 2.900 91 T HA 0.642 4.826 4.350 -0.277 0.000 0.295 91 T C 0.008 174.804 174.700 0.160 0.000 1.044 91 T CA -0.657 61.591 62.100 0.248 0.000 0.995 91 T CB 2.088 71.100 68.868 0.239 0.000 1.072 91 T HN 0.693 nan 8.240 nan 0.000 0.473 92 A N 1.242 124.057 122.820 -0.007 0.000 2.401 92 A HA 0.475 4.629 4.320 -0.277 0.000 0.259 92 A C 0.076 177.631 177.584 -0.049 0.000 1.103 92 A CA -0.190 51.546 52.037 -0.502 0.000 0.789 92 A CB -0.070 18.605 19.000 -0.542 0.000 1.035 92 A HN 0.893 nan 8.150 nan 0.000 0.491 93 Y N 1.162 121.358 120.300 -0.173 0.000 2.511 93 Y HA 0.079 4.465 4.550 -0.272 0.000 0.279 93 Y C 1.687 177.605 175.900 0.030 0.000 1.157 93 Y CA 0.585 58.711 58.100 0.043 0.000 1.300 93 Y CB -0.027 38.475 38.460 0.071 0.000 1.052 93 Y HN 0.722 nan 8.280 nan 0.000 0.529 94 S N -1.570 114.192 115.700 0.103 0.000 2.941 94 S HA 0.226 4.530 4.470 -0.277 0.000 0.248 94 S C 0.128 174.794 174.600 0.110 0.000 0.962 94 S CA -0.483 57.781 58.200 0.105 0.000 1.092 94 S CB -0.569 62.700 63.200 0.115 0.000 1.113 94 S HN 0.129 nan 8.310 nan 0.000 0.512 95 S N 1.321 117.065 115.700 0.073 0.000 2.600 95 S HA 0.457 4.761 4.470 -0.277 0.000 0.265 95 S C 1.001 175.640 174.600 0.064 0.000 1.325 95 S CA 0.365 58.620 58.200 0.092 0.000 1.002 95 S CB 0.941 64.176 63.200 0.058 0.000 0.921 95 S HN 0.681 nan 8.310 nan 0.000 0.554 96 T N -2.266 112.322 114.554 0.057 0.000 2.975 96 T HA 0.312 4.495 4.350 -0.277 0.000 0.261 96 T C 0.491 175.201 174.700 0.017 0.000 0.984 96 T CA -0.559 61.558 62.100 0.027 0.000 0.911 96 T CB -0.166 68.709 68.868 0.012 0.000 1.127 96 T HN 0.910 nan 8.240 nan 0.000 0.514 97 R N 0.373 120.888 120.500 0.025 0.000 2.764 97 R HA 0.605 4.779 4.340 -0.277 0.000 0.270 97 R C -3.582 172.726 176.300 0.013 0.000 1.014 97 R CA -1.971 54.137 56.100 0.013 0.000 0.904 97 R CB -0.570 29.736 30.300 0.011 0.000 1.236 97 R HN -0.124 nan 8.270 nan 0.000 0.466 98 P HA 0.033 nan 4.420 nan 0.000 0.268 98 P C 0.026 177.336 177.300 0.016 0.000 1.204 98 P CA -0.451 62.647 63.100 -0.004 0.000 0.768 98 P CB 0.438 32.130 31.700 -0.013 0.000 0.842 99 V N 1.444 121.375 119.914 0.029 0.000 2.694 99 V HA -0.001 3.953 4.120 -0.277 0.000 0.306 99 V C 0.226 176.330 176.094 0.016 0.000 1.054 99 V CA -0.025 62.302 62.300 0.044 0.000 1.161 99 V CB -0.663 31.209 31.823 0.082 0.000 0.916 99 V HN 0.442 nan 8.190 nan 0.000 0.490 100 Q N 3.005 122.806 119.800 0.000 0.000 2.256 100 Q HA 0.651 4.825 4.340 -0.277 0.000 0.257 100 Q C -0.875 175.104 176.000 -0.034 0.000 0.936 100 Q CA -0.793 55.002 55.803 -0.013 0.000 0.903 100 Q CB 2.388 31.117 28.738 -0.015 0.000 1.263 100 Q HN 0.737 nan 8.270 nan 0.000 0.440 101 V N 4.095 123.994 119.914 -0.024 0.000 2.481 101 V HA 0.176 4.130 4.120 -0.277 0.000 0.286 101 V C 0.627 176.696 176.094 -0.041 0.000 1.042 101 V CA -0.150 62.128 62.300 -0.036 0.000 0.928 101 V CB 1.229 33.050 31.823 -0.004 0.000 0.986 101 V HN 0.769 nan 8.190 nan 0.000 0.462 102 L N 3.169 124.356 121.223 -0.061 0.000 2.731 102 L HA 0.246 4.420 4.340 -0.277 0.000 0.240 102 L C 0.835 177.671 176.870 -0.056 0.000 1.120 102 L CA 0.180 54.989 54.840 -0.052 0.000 0.913 102 L CB 0.455 42.484 42.059 -0.049 0.000 1.213 102 L HN 0.755 nan 8.230 nan 0.000 0.515 103 S N -1.107 114.552 115.700 -0.070 0.000 2.648 103 S HA 0.724 5.028 4.470 -0.277 0.000 0.305 103 S C -2.733 171.851 174.600 -0.026 0.000 1.094 103 S CA -1.469 56.685 58.200 -0.076 0.000 0.983 103 S CB 1.447 64.558 63.200 -0.148 0.000 1.101 103 S HN -0.211 nan 8.310 nan 0.000 0.514 104 P HA 0.233 nan 4.420 nan 0.000 0.271 104 P C -0.830 176.523 177.300 0.088 0.000 1.218 104 P CA -0.317 62.800 63.100 0.028 0.000 0.780 104 P CB 0.234 31.945 31.700 0.018 0.000 0.901 105 Q N 2.285 122.157 119.800 0.120 0.000 2.844 105 Q HA 0.327 4.501 4.340 -0.277 0.000 0.235 105 Q C -0.243 175.858 176.000 0.170 0.000 1.336 105 Q CA 0.280 56.219 55.803 0.226 0.000 1.026 105 Q CB -0.308 28.536 28.738 0.178 0.000 1.513 105 Q HN 0.486 nan 8.270 nan 0.000 0.577 106 I N 0.290 120.995 120.570 0.225 0.000 2.582 106 I HA 0.641 4.645 4.170 -0.277 0.000 0.292 106 I C -0.351 175.879 176.117 0.189 0.000 1.066 106 I CA -1.068 60.309 61.300 0.130 0.000 1.053 106 I CB 2.088 40.136 38.000 0.080 0.000 1.241 106 I HN 0.221 nan 8.210 nan 0.000 0.421 107 A N 5.362 128.222 122.820 0.066 0.000 2.322 107 A HA 0.890 5.044 4.320 -0.277 0.000 0.327 107 A C -0.861 176.691 177.584 -0.055 0.000 1.134 107 A CA -0.598 51.462 52.037 0.039 0.000 0.831 107 A CB 1.665 20.600 19.000 -0.108 0.000 1.288 107 A HN 0.420 nan 8.150 nan 0.000 0.472 108 V N 1.123 120.969 119.914 -0.114 0.000 2.384 108 V HA 0.447 4.401 4.120 -0.277 0.000 0.287 108 V C -0.512 175.409 176.094 -0.289 0.000 1.020 108 V CA -0.472 61.722 62.300 -0.176 0.000 0.850 108 V CB 1.246 33.000 31.823 -0.115 0.000 0.987 108 V HN 0.587 nan 8.190 nan 0.000 0.436 109 V N 4.054 123.704 119.914 -0.438 0.000 2.384 109 V HA 0.462 4.416 4.120 -0.277 0.000 0.287 109 V C 0.351 176.314 176.094 -0.219 0.000 1.020 109 V CA -0.211 61.823 62.300 -0.443 0.000 0.850 109 V CB 1.901 33.311 31.823 -0.688 0.000 0.987 109 V HN 0.934 nan 8.190 nan 0.000 0.436 110 T N 2.871 117.318 114.554 -0.179 0.000 2.902 110 T HA 0.276 4.460 4.350 -0.277 0.000 0.283 110 T C 1.239 175.605 174.700 -0.558 0.000 1.009 110 T CA -0.039 61.932 62.100 -0.214 0.000 1.051 110 T CB 1.035 69.747 68.868 -0.260 0.000 0.999 110 T HN 1.003 nan 8.240 nan 0.000 0.474 111 H N 1.268 119.740 119.070 -0.997 0.000 2.466 111 H HA -0.146 4.245 4.556 -0.276 0.000 0.297 111 H C 1.439 176.244 175.328 -0.871 0.000 1.113 111 H CA 2.051 57.041 56.048 -1.762 0.000 1.273 111 H CB -0.103 28.847 29.762 -1.353 0.000 1.371 111 H HN 0.565 nan 8.280 nan 0.000 0.528 112 D N -0.403 119.410 120.400 -0.978 0.000 2.349 112 D HA 0.056 4.530 4.640 -0.277 0.000 0.224 112 D C 1.714 177.806 176.300 -0.346 0.000 1.029 112 D CA 0.641 54.290 54.000 -0.586 0.000 0.879 112 D CB -0.363 40.102 40.800 -0.560 0.000 0.906 112 D HN 0.721 nan 8.370 nan 0.000 0.528 113 G N -0.470 108.137 108.800 -0.322 0.000 2.176 113 G HA2 -0.257 3.537 3.960 -0.277 0.000 0.232 113 G HA3 -0.257 3.537 3.960 -0.277 0.000 0.232 113 G C 0.305 175.079 174.900 -0.210 0.000 0.986 113 G CA 0.186 45.181 45.100 -0.175 0.000 0.643 113 G HN 0.527 nan 8.290 nan 0.000 0.522 114 S N -0.198 115.341 115.700 -0.267 0.000 2.549 114 S HA 0.525 4.828 4.470 -0.277 0.000 0.279 114 S C 0.399 174.770 174.600 -0.382 0.000 1.321 114 S CA 0.149 58.173 58.200 -0.293 0.000 1.054 114 S CB 1.047 64.091 63.200 -0.258 0.000 0.899 114 S HN 0.910 nan 8.310 nan 0.000 0.497 115 V N 6.098 125.661 119.914 -0.584 0.000 2.444 115 V HA 0.480 4.434 4.120 -0.277 0.000 0.294 115 V C -0.248 175.395 176.094 -0.752 0.000 1.022 115 V CA -0.707 61.103 62.300 -0.816 0.000 0.850 115 V CB 1.373 32.332 31.823 -1.440 0.000 0.992 115 V HN 0.904 nan 8.190 nan 0.000 0.426 116 M N 6.264 125.600 119.600 -0.441 0.000 2.167 116 M HA 0.604 4.918 4.480 -0.277 0.000 0.333 116 M C -1.536 174.728 176.300 -0.061 0.000 1.030 116 M CA -0.200 54.962 55.300 -0.229 0.000 0.963 116 M CB 1.055 33.567 32.600 -0.147 0.000 1.589 116 M HN 0.618 nan 8.290 nan 0.000 0.431 117 F N 6.579 126.440 119.950 -0.147 0.000 2.518 117 F HA 0.676 5.144 4.527 -0.099 0.000 0.323 117 F C -1.320 174.481 175.800 0.001 0.000 1.129 117 F CA -0.864 57.125 58.000 -0.019 0.000 0.920 117 F CB 1.147 40.244 39.000 0.163 0.000 1.160 117 F HN 0.515 nan 8.300 nan 0.000 0.440 118 I N 7.775 128.126 120.570 -0.365 0.000 2.796 118 I HA 0.240 4.243 4.170 -0.277 0.000 0.279 118 I C -2.534 173.273 176.117 -0.515 0.000 1.289 118 I CA -1.685 59.381 61.300 -0.390 0.000 1.021 118 I CB 0.949 38.825 38.000 -0.207 0.000 1.414 118 I HN 0.302 nan 8.210 nan 0.000 0.562 119 P HA 0.272 nan 4.420 nan 0.000 0.280 119 P C -0.225 176.927 177.300 -0.246 0.000 1.244 119 P CA -0.090 62.724 63.100 -0.476 0.000 0.784 119 P CB 1.559 32.958 31.700 -0.502 0.000 0.913 120 A N 4.049 126.747 122.820 -0.204 0.000 2.363 120 A HA 0.383 4.537 4.320 -0.277 0.000 0.270 120 A C 0.051 177.546 177.584 -0.149 0.000 1.121 120 A CA -0.160 51.830 52.037 -0.079 0.000 0.800 120 A CB 0.144 19.100 19.000 -0.075 0.000 1.052 120 A HN 0.604 nan 8.150 nan 0.000 0.493 121 Q N 0.457 120.078 119.800 -0.297 0.000 2.389 121 Q HA 0.489 4.663 4.340 -0.277 0.000 0.277 121 Q C -0.820 174.920 176.000 -0.432 0.000 1.082 121 Q CA -0.750 54.809 55.803 -0.407 0.000 0.810 121 Q CB 2.887 31.319 28.738 -0.510 0.000 1.374 121 Q HN 0.763 nan 8.270 nan 0.000 0.422 122 R N 1.999 122.369 120.500 -0.216 0.000 2.343 122 R HA 0.522 4.696 4.340 -0.277 0.000 0.320 122 R C -1.739 174.551 176.300 -0.017 0.000 0.956 122 R CA -0.587 55.445 56.100 -0.113 0.000 0.836 122 R CB 0.809 31.080 30.300 -0.049 0.000 1.151 122 R HN 0.540 nan 8.270 nan 0.000 0.450 123 L N 2.647 123.925 121.223 0.093 0.000 2.362 123 L HA 0.465 4.639 4.340 -0.277 0.000 0.275 123 L C -1.126 175.895 176.870 0.251 0.000 0.998 123 L CA -0.024 54.947 54.840 0.218 0.000 0.820 123 L CB 2.382 44.689 42.059 0.414 0.000 1.270 123 L HN 0.471 nan 8.230 nan 0.000 0.415 124 S N 5.146 120.958 115.700 0.186 0.000 2.429 124 S HA 0.734 5.037 4.470 -0.277 0.000 0.302 124 S C -0.809 173.914 174.600 0.205 0.000 1.115 124 S CA -0.336 57.951 58.200 0.145 0.000 1.095 124 S CB 0.298 63.530 63.200 0.054 0.000 0.987 124 S HN 0.506 nan 8.310 nan 0.000 0.474 125 F N 0.313 120.265 119.950 0.003 0.000 2.629 125 F HA 0.684 5.047 4.527 -0.272 0.000 0.316 125 F C -0.751 175.042 175.800 -0.012 0.000 1.081 125 F CA -1.649 56.342 58.000 -0.015 0.000 0.954 125 F CB 0.949 39.923 39.000 -0.042 0.000 1.337 125 F HN 0.261 nan 8.300 nan 0.000 0.474 126 M N 3.209 122.810 119.600 0.002 0.000 2.307 126 M HA 0.330 4.644 4.480 -0.277 0.000 0.346 126 M C -0.718 175.479 176.300 -0.172 0.000 1.552 126 M CA 0.244 55.496 55.300 -0.081 0.000 1.116 126 M CB 0.250 32.872 32.600 0.035 0.000 1.889 126 M HN 0.729 nan 8.290 nan 0.000 0.460 127 c N 3.866 122.307 118.600 -0.266 0.000 3.046 127 c HA 0.358 4.761 4.570 -0.277 0.000 0.388 127 c C -1.519 172.502 174.090 -0.116 0.000 1.041 127 c CA -0.964 55.236 56.329 -0.215 0.000 1.241 127 c CB 1.606 43.815 42.510 -0.502 0.000 1.638 127 c HN 0.874 nan 8.230 nan 0.000 0.539 128 D N 5.698 126.074 120.400 -0.040 0.000 2.396 128 D HA 0.457 4.931 4.640 -0.277 0.000 0.225 128 D C -1.681 174.603 176.300 -0.027 0.000 1.121 128 D CA -1.844 52.137 54.000 -0.031 0.000 0.853 128 D CB 1.706 42.494 40.800 -0.020 0.000 1.043 128 D HN 0.454 nan 8.370 nan 0.000 0.500 129 P HA 0.055 nan 4.420 nan 0.000 0.245 129 P C -0.180 177.070 177.300 -0.084 0.000 1.212 129 P CA 0.047 63.120 63.100 -0.045 0.000 0.774 129 P CB 0.023 31.727 31.700 0.005 0.000 0.999 130 T N 0.577 115.094 114.554 -0.061 0.000 2.866 130 T HA 0.279 4.462 4.350 -0.277 0.000 0.293 130 T C 1.550 176.198 174.700 -0.086 0.000 1.005 130 T CA 1.357 63.424 62.100 -0.056 0.000 1.162 130 T CB -0.201 68.644 68.868 -0.038 0.000 0.968 130 T HN 0.386 nan 8.240 nan 0.000 0.530 131 G N 2.167 110.922 108.800 -0.075 0.000 2.213 131 G HA2 -0.291 3.503 3.960 -0.277 0.000 0.226 131 G HA3 -0.291 3.503 3.960 -0.277 0.000 0.226 131 G C 1.072 175.904 174.900 -0.114 0.000 0.992 131 G CA 0.116 45.163 45.100 -0.087 0.000 0.632 131 G HN 0.688 nan 8.290 nan 0.000 0.511 132 V N 2.142 121.972 119.914 -0.140 0.000 2.828 132 V HA -0.058 3.896 4.120 -0.277 0.000 0.260 132 V C 2.201 178.289 176.094 -0.010 0.000 1.101 132 V CA 2.902 65.116 62.300 -0.142 0.000 1.123 132 V CB -0.204 31.558 31.823 -0.102 0.000 0.704 132 V HN 0.719 nan 8.190 nan 0.000 0.493 133 D N -0.822 119.576 120.400 -0.004 0.000 2.349 133 D HA 0.036 4.510 4.640 -0.277 0.000 0.214 133 D C 0.991 177.288 176.300 -0.005 0.000 1.063 133 D CA 0.690 54.697 54.000 0.012 0.000 0.847 133 D CB 0.216 41.025 40.800 0.015 0.000 0.933 133 D HN 0.598 nan 8.370 nan 0.000 0.513 134 S N -0.115 115.571 115.700 -0.022 0.000 2.747 134 S HA 0.258 4.562 4.470 -0.277 0.000 0.300 134 S C 0.907 175.492 174.600 -0.025 0.000 1.121 134 S CA -0.609 57.577 58.200 -0.023 0.000 0.995 134 S CB 2.486 65.668 63.200 -0.030 0.000 1.113 134 S HN -0.236 nan 8.310 nan 0.000 0.547 135 E N 0.834 121.022 120.200 -0.020 0.000 2.274 135 E HA -0.030 4.154 4.350 -0.277 0.000 0.194 135 E C 1.439 178.024 176.600 -0.024 0.000 0.996 135 E CA 0.983 57.373 56.400 -0.017 0.000 0.840 135 E CB -0.276 29.417 29.700 -0.012 0.000 0.772 135 E HN 0.802 nan 8.360 nan 0.000 0.491 136 E N 0.129 120.309 120.200 -0.034 0.000 2.299 136 E HA 0.134 4.318 4.350 -0.277 0.000 0.193 136 E C 0.971 177.529 176.600 -0.070 0.000 0.998 136 E CA 0.390 56.765 56.400 -0.042 0.000 0.851 136 E CB 0.177 29.855 29.700 -0.037 0.000 0.795 136 E HN 0.223 nan 8.360 nan 0.000 0.492 137 G N 0.993 109.737 108.800 -0.094 0.000 2.698 137 G HA2 -0.180 3.614 3.960 -0.277 0.000 0.233 137 G HA3 -0.180 3.614 3.960 -0.277 0.000 0.233 137 G C -0.242 174.509 174.900 -0.248 0.000 1.352 137 G CA -0.469 44.523 45.100 -0.180 0.000 0.879 137 G HN 0.456 nan 8.290 nan 0.000 0.567 138 A N -1.465 121.069 122.820 -0.475 0.000 2.299 138 A HA 0.939 5.093 4.320 -0.277 0.000 0.332 138 A C 0.200 177.597 177.584 -0.310 0.000 1.131 138 A CA 0.614 52.391 52.037 -0.433 0.000 0.844 138 A CB 1.651 20.300 19.000 -0.586 0.000 1.251 138 A HN 1.605 nan 8.150 nan 0.000 0.486 139 T N 0.395 114.890 114.554 -0.098 0.000 2.841 139 T HA 0.540 4.724 4.350 -0.277 0.000 0.285 139 T C -0.966 173.812 174.700 0.130 0.000 0.991 139 T CA -0.161 61.967 62.100 0.046 0.000 0.966 139 T CB 0.648 69.529 68.868 0.021 0.000 0.962 139 T HN 0.730 nan 8.240 nan 0.000 0.438 140 c N 2.390 121.136 118.600 0.243 0.000 2.802 140 c HA 0.993 5.397 4.570 -0.277 0.000 0.307 140 c C -0.086 174.127 174.090 0.206 0.000 1.222 140 c CA -0.661 55.833 56.329 0.275 0.000 1.580 140 c CB 1.285 44.051 42.510 0.427 0.000 2.119 140 c HN 1.062 nan 8.230 nan 0.000 0.479 141 A N 1.007 123.938 122.820 0.186 0.000 2.449 141 A HA 0.888 5.042 4.320 -0.277 0.000 0.302 141 A C -1.433 176.129 177.584 -0.037 0.000 1.048 141 A CA -0.484 51.573 52.037 0.033 0.000 0.708 141 A CB 1.613 20.629 19.000 0.026 0.000 1.274 141 A HN 1.325 nan 8.150 nan 0.000 0.410 142 V N 2.170 121.933 119.914 -0.252 0.000 2.733 142 V HA 0.530 4.484 4.120 -0.277 0.000 0.306 142 V C -1.115 174.740 176.094 -0.397 0.000 1.084 142 V CA -0.722 61.342 62.300 -0.393 0.000 0.905 142 V CB 1.940 33.262 31.823 -0.834 0.000 1.010 142 V HN 0.902 nan 8.190 nan 0.000 0.424 143 K N 6.167 126.356 120.400 -0.352 0.000 2.201 143 K HA 0.585 4.739 4.320 -0.277 0.000 0.278 143 K C -1.383 174.800 176.600 -0.696 0.000 1.027 143 K CA -0.071 56.018 56.287 -0.330 0.000 0.909 143 K CB 1.425 33.841 32.500 -0.140 0.000 1.062 143 K HN 0.541 nan 8.250 nan 0.000 0.465 144 F N 0.642 120.370 119.950 -0.370 0.000 2.469 144 F HA 0.614 4.989 4.527 -0.253 0.000 0.332 144 F C 0.860 176.429 175.800 -0.385 0.000 1.103 144 F CA -0.351 57.443 58.000 -0.342 0.000 0.979 144 F CB 2.302 41.303 39.000 0.001 0.000 1.137 144 F HN 0.636 nan 8.300 nan 0.000 0.463 145 G N 0.329 108.989 108.800 -0.233 0.000 2.559 145 G HA2 0.393 4.187 3.960 -0.277 0.000 0.291 145 G HA3 0.393 4.187 3.960 -0.277 0.000 0.291 145 G C -1.553 173.551 174.900 0.341 0.000 1.424 145 G CA -0.897 44.246 45.100 0.072 0.000 0.786 145 G HN 0.624 nan 8.290 nan 0.000 0.485 146 S N -0.696 115.233 115.700 0.382 0.000 2.572 146 S HA 0.120 4.424 4.470 -0.277 0.000 0.279 146 S C 0.892 175.796 174.600 0.507 0.000 1.341 146 S CA -0.051 58.401 58.200 0.421 0.000 1.043 146 S CB 0.403 63.853 63.200 0.417 0.000 0.887 146 S HN 0.606 nan 8.310 nan 0.000 0.516 147 W N 3.764 125.190 121.300 0.209 0.000 2.576 147 W HA 0.066 4.559 4.660 -0.277 0.000 0.275 147 W C 1.161 177.681 176.519 0.002 0.000 1.241 147 W CA 1.066 58.472 57.345 0.102 0.000 1.328 147 W CB 0.216 29.712 29.460 0.060 0.000 1.092 147 W HN 0.722 nan 8.180 nan 0.000 0.586 148 V N -3.324 116.620 119.914 0.050 0.000 3.398 148 V HA 0.293 4.247 4.120 -0.277 0.000 0.298 148 V C -0.732 175.216 176.094 -0.243 0.000 1.496 148 V CA -0.226 61.960 62.300 -0.190 0.000 1.044 148 V CB -0.892 30.790 31.823 -0.236 0.000 0.880 148 V HN -0.060 nan 8.190 nan 0.000 0.443 149 Y N 2.008 122.390 120.300 0.138 0.000 2.409 149 Y HA 0.759 5.141 4.550 -0.279 0.000 0.339 149 Y C 0.936 176.919 175.900 0.138 0.000 1.033 149 Y CA -0.265 57.915 58.100 0.133 0.000 1.094 149 Y CB 1.940 40.491 38.460 0.150 0.000 1.210 149 Y HN 0.262 nan 8.280 nan 0.000 0.456 150 S N 0.218 116.048 115.700 0.216 0.000 2.686 150 S HA 0.386 4.690 4.470 -0.277 0.000 0.270 150 S C 1.422 175.960 174.600 -0.104 0.000 1.194 150 S CA -0.199 57.916 58.200 -0.142 0.000 0.990 150 S CB 0.991 63.858 63.200 -0.555 0.000 1.029 150 S HN 0.922 nan 8.310 nan 0.000 0.560 151 G N -0.417 108.194 108.800 -0.314 0.000 2.509 151 G HA2 -0.027 3.767 3.960 -0.277 0.000 0.218 151 G HA3 -0.027 3.767 3.960 -0.277 0.000 0.218 151 G C 0.586 175.485 174.900 -0.002 0.000 1.124 151 G CA 0.195 45.197 45.100 -0.162 0.000 0.776 151 G HN 0.592 nan 8.290 nan 0.000 0.547 152 F N 0.418 120.302 119.950 -0.110 0.000 2.811 152 F HA 0.275 4.635 4.527 -0.278 0.000 0.301 152 F C 2.096 177.872 175.800 -0.041 0.000 1.151 152 F CA -0.036 57.924 58.000 -0.066 0.000 1.412 152 F CB 0.284 39.242 39.000 -0.070 0.000 1.113 152 F HN 0.279 nan 8.300 nan 0.000 0.579 153 E N -0.990 119.296 120.200 0.142 0.000 2.564 153 E HA 0.290 4.474 4.350 -0.277 0.000 0.203 153 E C 0.108 176.666 176.600 -0.068 0.000 0.867 153 E CA 0.217 56.639 56.400 0.037 0.000 1.250 153 E CB 1.011 30.783 29.700 0.120 0.000 1.215 153 E HN 0.032 nan 8.360 nan 0.000 0.566 154 I N 2.027 122.594 120.570 -0.006 0.000 2.410 154 I HA 0.230 4.234 4.170 -0.277 0.000 0.286 154 I C -1.105 175.047 176.117 0.058 0.000 1.009 154 I CA -0.815 60.489 61.300 0.006 0.000 1.111 154 I CB 1.589 39.618 38.000 0.048 0.000 1.262 154 I HN -0.042 nan 8.210 nan 0.000 0.443 155 D N 7.419 127.850 120.400 0.052 0.000 2.280 155 D HA 0.358 4.832 4.640 -0.277 0.000 0.243 155 D C -0.666 175.676 176.300 0.070 0.000 1.129 155 D CA -0.050 53.987 54.000 0.060 0.000 0.848 155 D CB 1.101 41.935 40.800 0.056 0.000 1.107 155 D HN 0.328 nan 8.370 nan 0.000 0.471 156 L N 4.015 125.284 121.223 0.077 0.000 2.292 156 L HA 0.402 4.575 4.340 -0.277 0.000 0.284 156 L C 0.597 177.506 176.870 0.066 0.000 1.065 156 L CA -0.376 54.512 54.840 0.080 0.000 0.806 156 L CB 0.857 42.972 42.059 0.094 0.000 1.175 156 L HN 0.250 nan 8.230 nan 0.000 0.431 157 K N 1.303 121.738 120.400 0.058 0.000 2.444 157 K HA 0.629 4.783 4.320 -0.277 0.000 0.252 157 K C -0.676 175.945 176.600 0.034 0.000 0.993 157 K CA -0.724 55.590 56.287 0.046 0.000 0.847 157 K CB 2.560 35.085 32.500 0.041 0.000 1.340 157 K HN 0.623 nan 8.250 nan 0.000 0.446 158 T N -2.831 111.740 114.554 0.029 0.000 2.930 158 T HA 0.336 4.520 4.350 -0.277 0.000 0.290 158 T C -0.082 174.626 174.700 0.014 0.000 1.052 158 T CA -0.692 61.419 62.100 0.018 0.000 1.017 158 T CB 1.415 70.301 68.868 0.029 0.000 1.137 158 T HN 0.353 nan 8.240 nan 0.000 0.511 159 D N 0.106 120.509 120.400 0.006 0.000 2.367 159 D HA 0.219 4.693 4.640 -0.277 0.000 0.207 159 D C 0.486 176.791 176.300 0.009 0.000 1.034 159 D CA 0.620 54.623 54.000 0.005 0.000 0.861 159 D CB 0.873 41.672 40.800 -0.002 0.000 0.943 159 D HN 0.710 nan 8.370 nan 0.000 0.515 160 T N 0.040 114.602 114.554 0.013 0.000 2.957 160 T HA 0.134 4.318 4.350 -0.277 0.000 0.336 160 T C -0.973 173.741 174.700 0.023 0.000 1.462 160 T CA -0.673 61.437 62.100 0.016 0.000 1.073 160 T CB 1.627 70.503 68.868 0.013 0.000 1.319 160 T HN -0.178 nan 8.240 nan 0.000 0.485 161 D N 1.844 122.257 120.400 0.022 0.000 2.339 161 D HA 0.081 4.555 4.640 -0.277 0.000 0.217 161 D C 0.229 176.541 176.300 0.020 0.000 1.050 161 D CA 0.175 54.190 54.000 0.024 0.000 0.856 161 D CB 0.275 41.087 40.800 0.020 0.000 0.922 161 D HN 0.337 nan 8.370 nan 0.000 0.518 162 Q N 1.063 120.874 119.800 0.019 0.000 2.303 162 Q HA 0.307 4.481 4.340 -0.277 0.000 0.257 162 Q C -0.254 175.759 176.000 0.022 0.000 0.941 162 Q CA -0.636 55.175 55.803 0.014 0.000 0.931 162 Q CB 2.381 31.125 28.738 0.011 0.000 1.215 162 Q HN 0.025 nan 8.270 nan 0.000 0.437 163 V N 2.605 122.529 119.914 0.018 0.000 2.637 163 V HA -0.035 3.918 4.120 -0.277 0.000 0.296 163 V C 0.591 176.700 176.094 0.024 0.000 1.046 163 V CA -0.294 62.024 62.300 0.030 0.000 1.066 163 V CB 0.855 32.680 31.823 0.004 0.000 0.968 163 V HN 0.618 nan 8.190 nan 0.000 0.483 164 D N 4.191 124.614 120.400 0.039 0.000 2.363 164 D HA 0.115 4.589 4.640 -0.277 0.000 0.263 164 D C 0.445 176.768 176.300 0.038 0.000 1.258 164 D CA 0.307 54.328 54.000 0.035 0.000 0.907 164 D CB 0.820 41.644 40.800 0.039 0.000 1.107 164 D HN 0.481 nan 8.370 nan 0.000 0.495 165 L N 2.915 124.159 121.223 0.034 0.000 2.769 165 L HA 0.025 4.199 4.340 -0.277 0.000 0.240 165 L C 2.095 179.014 176.870 0.083 0.000 1.163 165 L CA -0.102 54.770 54.840 0.053 0.000 0.962 165 L CB 0.115 42.170 42.059 -0.006 0.000 1.258 165 L HN 0.319 nan 8.230 nan 0.000 0.513 166 S N -1.002 114.735 115.700 0.061 0.000 2.453 166 S HA -0.087 4.217 4.470 -0.277 0.000 0.231 166 S C 1.379 176.020 174.600 0.069 0.000 1.005 166 S CA 0.750 58.984 58.200 0.058 0.000 0.949 166 S CB -0.147 63.079 63.200 0.044 0.000 0.774 166 S HN 0.416 nan 8.310 nan 0.000 0.510 167 S N -0.192 115.548 115.700 0.066 0.000 2.592 167 S HA 0.350 4.654 4.470 -0.277 0.000 0.243 167 S C -0.544 174.092 174.600 0.060 0.000 1.160 167 S CA -0.881 57.351 58.200 0.053 0.000 1.145 167 S CB -0.745 62.470 63.200 0.025 0.000 0.909 167 S HN 0.467 nan 8.310 nan 0.000 0.487 168 Y N 2.594 122.899 120.300 0.009 0.000 2.335 168 Y HA 0.392 4.773 4.550 -0.281 0.000 0.331 168 Y C 0.102 176.057 175.900 0.091 0.000 1.094 168 Y CA -1.229 56.892 58.100 0.035 0.000 1.253 168 Y CB 0.298 38.774 38.460 0.026 0.000 1.203 168 Y HN 0.473 nan 8.280 nan 0.000 0.508 169 Y N 6.147 126.041 120.300 -0.677 0.000 2.729 169 Y HA 0.159 4.543 4.550 -0.277 0.000 0.331 169 Y C 0.932 176.719 175.900 -0.189 0.000 1.208 169 Y CA -0.103 57.765 58.100 -0.386 0.000 1.521 169 Y CB 0.596 38.821 38.460 -0.390 0.000 1.233 169 Y HN 0.810 nan 8.280 nan 0.000 0.539 170 A N 3.552 126.123 122.820 -0.416 0.000 2.066 170 A HA -0.071 4.083 4.320 -0.277 0.000 0.218 170 A C 1.875 179.173 177.584 -0.476 0.000 1.157 170 A CA 1.581 53.438 52.037 -0.301 0.000 0.670 170 A CB -0.282 18.620 19.000 -0.163 0.000 0.804 170 A HN 0.644 nan 8.150 nan 0.000 0.453 171 S N -0.266 114.784 115.700 -1.084 0.000 2.575 171 S HA 0.198 4.502 4.470 -0.277 0.000 0.237 171 S C 0.698 174.999 174.600 -0.499 0.000 0.975 171 S CA 0.054 57.821 58.200 -0.721 0.000 0.960 171 S CB -0.218 62.668 63.200 -0.524 0.000 0.822 171 S HN 0.537 nan 8.310 nan 0.000 0.472 172 S N 1.742 117.188 115.700 -0.422 0.000 2.559 172 S HA 0.044 4.348 4.470 -0.277 0.000 0.282 172 S C 1.392 175.997 174.600 0.009 0.000 1.336 172 S CA -0.106 58.113 58.200 0.031 0.000 1.037 172 S CB 0.399 63.681 63.200 0.138 0.000 0.853 172 S HN 0.189 nan 8.310 nan 0.000 0.523 173 K N 2.061 122.452 120.400 -0.015 0.000 2.360 173 K HA -0.022 4.132 4.320 -0.277 0.000 0.201 173 K C -0.422 175.879 176.600 -0.499 0.000 1.046 173 K CA 1.106 57.216 56.287 -0.294 0.000 0.945 173 K CB -0.262 31.975 32.500 -0.439 0.000 0.750 173 K HN 0.654 nan 8.250 nan 0.000 0.464 174 Y N 1.053 121.467 120.300 0.190 0.000 2.425 174 Y HA 0.191 4.574 4.550 -0.278 0.000 0.344 174 Y C 0.063 176.124 175.900 0.269 0.000 0.969 174 Y CA -1.480 56.769 58.100 0.249 0.000 1.052 174 Y CB 1.384 40.047 38.460 0.339 0.000 1.215 174 Y HN -0.029 nan 8.280 nan 0.000 0.451 175 E N 2.700 123.088 120.200 0.315 0.000 2.231 175 E HA 0.484 4.668 4.350 -0.277 0.000 0.277 175 E C -0.947 175.706 176.600 0.088 0.000 0.999 175 E CA -0.820 55.684 56.400 0.174 0.000 0.827 175 E CB 1.491 31.251 29.700 0.100 0.000 1.101 175 E HN 0.355 nan 8.360 nan 0.000 0.393 176 I N 4.089 124.565 120.570 -0.158 0.000 2.396 176 I HA -0.001 4.002 4.170 -0.277 0.000 0.289 176 I C 1.161 177.241 176.117 -0.061 0.000 1.056 176 I CA -0.172 61.026 61.300 -0.170 0.000 1.365 176 I CB 0.516 38.252 38.000 -0.440 0.000 1.407 176 I HN 0.809 nan 8.210 nan 0.000 0.509 177 L N 4.359 125.589 121.223 0.011 0.000 2.127 177 L HA 0.023 4.197 4.340 -0.277 0.000 0.203 177 L C 0.772 177.636 176.870 -0.010 0.000 1.080 177 L CA 0.779 55.621 54.840 0.005 0.000 0.768 177 L CB -0.126 41.943 42.059 0.017 0.000 0.924 177 L HN 0.819 nan 8.230 nan 0.000 0.444 178 S N -1.364 114.333 115.700 -0.005 0.000 2.552 178 S HA 0.737 5.041 4.470 -0.277 0.000 0.272 178 S C -1.111 173.477 174.600 -0.019 0.000 1.150 178 S CA -0.464 57.726 58.200 -0.016 0.000 0.849 178 S CB 2.331 65.529 63.200 -0.005 0.000 1.113 178 S HN 0.101 nan 8.310 nan 0.000 0.458 179 A N 1.650 124.450 122.820 -0.033 0.000 2.402 179 A HA 0.865 5.019 4.320 -0.277 0.000 0.291 179 A C -0.197 177.368 177.584 -0.032 0.000 1.051 179 A CA -0.305 51.706 52.037 -0.043 0.000 0.716 179 A CB 1.144 20.103 19.000 -0.068 0.000 1.223 179 A HN 1.794 nan 8.150 nan 0.000 0.425 180 T N -0.129 114.405 114.554 -0.033 0.000 2.916 180 T HA 0.750 4.934 4.350 -0.277 0.000 0.292 180 T C -0.820 173.863 174.700 -0.028 0.000 1.055 180 T CA -0.690 61.399 62.100 -0.018 0.000 1.009 180 T CB 1.667 70.531 68.868 -0.007 0.000 1.118 180 T HN 0.915 nan 8.240 nan 0.000 0.497 181 Q N 0.774 120.576 119.800 0.005 0.000 2.337 181 Q HA 0.562 4.736 4.340 -0.277 0.000 0.264 181 Q C -1.472 174.554 176.000 0.043 0.000 1.007 181 Q CA -0.851 54.969 55.803 0.028 0.000 0.727 181 Q CB 1.476 30.278 28.738 0.107 0.000 1.256 181 Q HN 0.619 nan 8.270 nan 0.000 0.467 182 T N 2.046 116.622 114.554 0.036 0.000 2.807 182 T HA 0.383 4.566 4.350 -0.277 0.000 0.279 182 T C -0.513 174.217 174.700 0.051 0.000 0.993 182 T CA -0.737 61.386 62.100 0.038 0.000 0.970 182 T CB 1.568 70.452 68.868 0.026 0.000 0.950 182 T HN 0.518 nan 8.240 nan 0.000 0.441 183 R N 2.626 123.157 120.500 0.053 0.000 2.401 183 R HA 0.211 4.385 4.340 -0.277 0.000 0.299 183 R C -0.467 175.867 176.300 0.057 0.000 1.064 183 R CA 0.078 56.214 56.100 0.060 0.000 1.000 183 R CB 0.397 30.730 30.300 0.055 0.000 0.973 183 R HN 0.644 nan 8.270 nan 0.000 0.438 184 Q N 2.397 122.237 119.800 0.067 0.000 2.377 184 Q HA 0.444 4.618 4.340 -0.277 0.000 0.271 184 Q C -1.352 174.696 176.000 0.079 0.000 1.077 184 Q CA -1.065 54.778 55.803 0.067 0.000 0.820 184 Q CB 3.112 31.891 28.738 0.067 0.000 1.347 184 Q HN 0.345 nan 8.270 nan 0.000 0.444 185 V N 2.279 122.238 119.914 0.076 0.000 2.407 185 V HA 0.318 4.272 4.120 -0.277 0.000 0.291 185 V C -0.513 175.639 176.094 0.096 0.000 1.018 185 V CA -0.697 61.649 62.300 0.076 0.000 0.842 185 V CB 1.519 33.390 31.823 0.080 0.000 0.996 185 V HN 0.654 nan 8.190 nan 0.000 0.426 186 Q N 2.543 122.393 119.800 0.082 0.000 2.342 186 Q HA 0.552 4.726 4.340 -0.277 0.000 0.267 186 Q C -1.338 174.681 176.000 0.032 0.000 1.038 186 Q CA -0.657 55.193 55.803 0.079 0.000 0.832 186 Q CB 2.923 31.709 28.738 0.081 0.000 1.323 186 Q HN 0.800 nan 8.270 nan 0.000 0.448 187 H N 0.198 119.278 119.070 0.016 0.000 2.616 187 H HA 0.489 4.880 4.556 -0.276 0.000 0.353 187 H C -1.186 174.075 175.328 -0.111 0.000 1.170 187 H CA -0.199 55.904 56.048 0.092 0.000 1.212 187 H CB 1.183 30.969 29.762 0.041 0.000 1.653 187 H HN 0.438 nan 8.280 nan 0.000 0.537 188 Y N -0.436 119.957 120.300 0.154 0.000 2.446 188 Y HA 0.137 4.520 4.550 -0.278 0.000 0.345 188 Y C 1.332 177.269 175.900 0.063 0.000 0.984 188 Y CA -0.565 57.559 58.100 0.040 0.000 1.058 188 Y CB 2.079 40.492 38.460 -0.079 0.000 1.220 188 Y HN 0.758 nan 8.280 nan 0.000 0.455 189 S N -1.024 114.761 115.700 0.142 0.000 2.442 189 S HA -0.214 4.090 4.470 -0.277 0.000 0.236 189 S C 1.846 176.501 174.600 0.090 0.000 1.007 189 S CA 1.133 59.385 58.200 0.088 0.000 0.965 189 S CB -1.067 62.160 63.200 0.045 0.000 0.773 189 S HN 0.906 nan 8.310 nan 0.000 0.504 190 C N 0.571 119.933 119.300 0.104 0.000 2.422 190 C HA 0.307 4.601 4.460 -0.277 0.000 0.279 190 C C 1.145 176.189 174.990 0.091 0.000 1.305 190 C CA -0.943 58.121 59.018 0.075 0.000 1.757 190 C CB -1.930 25.839 27.740 0.049 0.000 1.962 190 C HN 0.642 nan 8.230 nan 0.000 0.499 191 C N 0.433 119.817 119.300 0.139 0.000 2.888 191 C HA 0.536 4.830 4.460 -0.277 0.000 0.308 191 C C -1.310 173.792 174.990 0.187 0.000 1.213 191 C CA -0.565 58.545 59.018 0.153 0.000 1.461 191 C CB 1.712 29.555 27.740 0.172 0.000 1.934 191 C HN 0.321 nan 8.230 nan 0.000 0.474 192 P HA 0.047 nan 4.420 nan 0.000 0.230 192 P C -0.047 177.327 177.300 0.123 0.000 1.168 192 P CA 0.831 64.032 63.100 0.167 0.000 0.793 192 P CB 0.303 32.090 31.700 0.146 0.000 0.851 193 E N 2.646 122.806 120.200 -0.068 0.000 2.398 193 E HA 0.180 4.364 4.350 -0.277 0.000 0.263 193 E C -2.120 174.014 176.600 -0.778 0.000 1.046 193 E CA -2.003 54.035 56.400 -0.604 0.000 0.908 193 E CB -0.925 28.354 29.700 -0.702 0.000 0.963 193 E HN 0.303 nan 8.360 nan 0.000 0.431 194 P HA 0.164 nan 4.420 nan 0.000 0.281 194 P C -1.219 175.548 177.300 -0.888 0.000 1.249 194 P CA -0.330 62.178 63.100 -0.986 0.000 0.810 194 P CB 0.453 31.822 31.700 -0.552 0.000 1.008 195 Y N 0.449 120.556 120.300 -0.321 0.000 2.462 195 Y HA 0.539 4.922 4.550 -0.279 0.000 0.346 195 Y C 0.447 176.335 175.900 -0.020 0.000 0.976 195 Y CA -0.699 57.341 58.100 -0.100 0.000 1.044 195 Y CB 1.908 40.371 38.460 0.005 0.000 1.230 195 Y HN 0.118 nan 8.280 nan 0.000 0.455 196 I N 3.090 123.768 120.570 0.181 0.000 2.509 196 I HA 0.419 4.423 4.170 -0.277 0.000 0.293 196 I C -1.244 174.988 176.117 0.191 0.000 1.020 196 I CA -0.651 60.733 61.300 0.141 0.000 1.088 196 I CB 2.000 40.053 38.000 0.088 0.000 1.267 196 I HN 0.704 nan 8.210 nan 0.000 0.430 197 D N 4.176 124.669 120.400 0.155 0.000 2.592 197 D HA 0.631 5.105 4.640 -0.277 0.000 0.263 197 D C -1.362 174.994 176.300 0.093 0.000 1.132 197 D CA -0.642 53.427 54.000 0.115 0.000 0.996 197 D CB 2.107 42.969 40.800 0.103 0.000 1.442 197 D HN 0.113 nan 8.370 nan 0.000 0.486 198 V N 0.808 120.779 119.914 0.095 0.000 2.444 198 V HA 0.364 4.318 4.120 -0.277 0.000 0.294 198 V C -0.531 175.625 176.094 0.104 0.000 1.022 198 V CA -0.879 61.494 62.300 0.122 0.000 0.850 198 V CB 1.220 33.156 31.823 0.188 0.000 0.992 198 V HN 0.650 nan 8.190 nan 0.000 0.426 199 N N 4.149 122.879 118.700 0.050 0.000 2.420 199 N HA 0.301 4.875 4.740 -0.277 0.000 0.249 199 N C -0.914 174.570 175.510 -0.045 0.000 1.033 199 N CA -0.723 52.325 53.050 -0.003 0.000 0.944 199 N CB 1.030 39.519 38.487 0.002 0.000 1.113 199 N HN 0.484 nan 8.380 nan 0.000 0.502 200 L N 5.857 127.007 121.223 -0.122 0.000 2.283 200 L HA 0.310 4.484 4.340 -0.277 0.000 0.287 200 L C -1.010 175.757 176.870 -0.171 0.000 1.073 200 L CA -0.287 54.413 54.840 -0.233 0.000 0.822 200 L CB 0.925 42.700 42.059 -0.474 0.000 1.186 200 L HN 0.206 nan 8.230 nan 0.000 0.436 201 V N 6.464 126.316 119.914 -0.103 0.000 2.334 201 V HA 0.464 4.418 4.120 -0.277 0.000 0.281 201 V C -0.277 175.803 176.094 -0.023 0.000 1.016 201 V CA -0.635 61.640 62.300 -0.042 0.000 0.832 201 V CB 1.628 33.445 31.823 -0.011 0.000 0.999 201 V HN 0.481 nan 8.190 nan 0.000 0.439 202 V N 4.871 124.800 119.914 0.024 0.000 2.459 202 V HA 0.525 4.478 4.120 -0.277 0.000 0.295 202 V C -0.138 176.087 176.094 0.219 0.000 1.029 202 V CA -0.925 61.418 62.300 0.071 0.000 0.874 202 V CB 1.866 33.695 31.823 0.010 0.000 0.985 202 V HN 0.837 nan 8.190 nan 0.000 0.438 203 K N 5.006 125.515 120.400 0.182 0.000 2.274 203 K HA 0.777 4.930 4.320 -0.277 0.000 0.262 203 K C -1.210 175.536 176.600 0.244 0.000 0.961 203 K CA -0.457 55.934 56.287 0.174 0.000 0.833 203 K CB 1.285 33.817 32.500 0.054 0.000 1.102 203 K HN 0.643 nan 8.250 nan 0.000 0.436 204 F N 0.909 120.853 119.950 -0.009 0.000 2.686 204 F HA 0.652 5.016 4.527 -0.271 0.000 0.311 204 F C -1.312 174.522 175.800 0.056 0.000 1.128 204 F CA -1.198 56.809 58.000 0.012 0.000 0.946 204 F CB 1.154 40.159 39.000 0.009 0.000 1.336 204 F HN 0.552 nan 8.300 nan 0.000 0.457 205 R N -0.015 120.582 120.500 0.162 0.000 2.752 205 R HA 0.531 4.705 4.340 -0.277 0.000 0.271 205 R C -1.749 174.729 176.300 0.297 0.000 1.026 205 R CA -1.148 55.015 56.100 0.104 0.000 0.901 205 R CB 1.553 31.861 30.300 0.013 0.000 1.243 205 R HN 0.726 nan 8.270 nan 0.000 0.463 206 E N 1.162 121.489 120.200 0.212 0.000 2.398 206 E HA 0.112 4.296 4.350 -0.277 0.000 0.263 206 E C -0.266 176.352 176.600 0.030 0.000 1.046 206 E CA -0.282 56.164 56.400 0.078 0.000 0.908 206 E CB 0.905 30.610 29.700 0.007 0.000 0.963 206 E HN 0.229 nan 8.360 nan 0.000 0.431 207 R N 1.832 122.318 120.500 -0.022 0.000 2.747 207 R HA 0.255 4.429 4.340 -0.277 0.000 0.278 207 R C 0.164 176.444 176.300 -0.033 0.000 1.153 207 R CA -0.006 56.082 56.100 -0.020 0.000 1.206 207 R CB 0.487 30.766 30.300 -0.036 0.000 1.161 207 R HN 0.562 nan 8.270 nan 0.000 0.589 208 R N 0.000 120.484 120.500 -0.026 0.000 2.786 208 R HA 0.000 4.174 4.340 -0.277 0.000 0.208 208 R CA 0.000 56.088 56.100 -0.021 0.000 0.921 208 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535