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 2x3b_1_B DATA FIRST_RESID 23 DATA SEQUENCE GLDAQLTLVD GSTDDVRVNL TLTNTGDKPI RLLKWQLPGS DDAPLFLVER DATA SEQUENCE DGQPVSYEGA LIKRAAPTDK DFQLLKAGQS LTVQAEVSGL YDMSAQGQYS DATA SEQUENCE IRYQXXXXXX XXXXXXXXXS ESNAITLWVE GVNDERVXXX XXXXXXXXXX DATA SEQUENCE GSVSFSGRcT NTQKSDLLTA LDAASGISNN ASSYLAVDKP DGQRYRSWFG DATA SEQUENCE AYSSARWDQA ETNFSKIKDA IDNKPLTFDc ScKQSYFAYV YPDQPYKVYL DATA SEQUENCE cKSFWTAPVT GSDSRAGTIV HALSHFNVVA GTDDLGYGQA NARNLAKTDP DATA SEQUENCE VKALNNADNH EYFAENTP 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 23 G C 0.000 174.900 174.900 0.001 0.000 0.946 23 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 24 L N 2.235 123.460 121.223 0.004 0.000 2.280 24 L HA 0.720 5.064 4.340 0.006 0.000 0.287 24 L C -1.356 175.523 176.870 0.016 0.000 1.023 24 L CA -0.861 53.984 54.840 0.010 0.000 0.819 24 L CB 1.644 43.712 42.059 0.014 0.000 1.212 24 L HN -0.032 nan 8.230 nan 0.000 0.420 25 D N 4.819 125.228 120.400 0.014 0.000 2.359 25 D HA 0.412 5.056 4.640 0.006 0.000 0.230 25 D C -0.635 175.681 176.300 0.026 0.000 1.118 25 D CA -0.108 53.903 54.000 0.019 0.000 0.844 25 D CB 1.534 42.341 40.800 0.011 0.000 1.059 25 D HN 0.679 nan 8.370 nan 0.000 0.493 26 A N 4.567 127.416 122.820 0.049 0.000 2.279 26 A HA 0.291 4.615 4.320 0.006 0.000 0.306 26 A C 0.042 177.661 177.584 0.058 0.000 1.300 26 A CA -0.579 51.500 52.037 0.071 0.000 0.925 26 A CB 0.379 19.484 19.000 0.175 0.000 1.152 26 A HN 0.591 nan 8.150 nan 0.000 0.544 27 Q N 3.118 122.934 119.800 0.026 0.000 2.368 27 Q HA 0.517 4.860 4.340 0.006 0.000 0.263 27 Q C -1.802 174.214 176.000 0.027 0.000 1.009 27 Q CA -0.615 55.203 55.803 0.026 0.000 0.818 27 Q CB 1.080 29.825 28.738 0.012 0.000 1.239 27 Q HN 0.690 nan 8.270 nan 0.000 0.464 28 L N 4.007 125.262 121.223 0.054 0.000 2.309 28 L HA 0.620 4.963 4.340 0.006 0.000 0.282 28 L C -0.758 176.139 176.870 0.045 0.000 1.036 28 L CA 0.192 55.073 54.840 0.068 0.000 0.806 28 L CB 1.921 44.056 42.059 0.127 0.000 1.220 28 L HN 0.763 nan 8.230 nan 0.000 0.429 29 T N 2.044 116.617 114.554 0.031 0.000 2.900 29 T HA 0.526 4.879 4.350 0.006 0.000 0.303 29 T C -0.891 173.812 174.700 0.004 0.000 1.142 29 T CA -0.789 61.321 62.100 0.017 0.000 1.007 29 T CB 1.224 70.098 68.868 0.009 0.000 1.156 29 T HN 0.530 nan 8.240 nan 0.000 0.490 30 L N 2.409 123.632 121.223 -0.001 0.000 2.326 30 L HA 0.644 4.987 4.340 0.006 0.000 0.278 30 L C -0.449 176.412 176.870 -0.015 0.000 1.092 30 L CA -0.341 54.490 54.840 -0.015 0.000 0.810 30 L CB 0.999 43.052 42.059 -0.010 0.000 1.153 30 L HN 0.688 nan 8.230 nan 0.000 0.439 31 V N 3.820 123.719 119.914 -0.025 0.000 2.546 31 V HA 0.205 4.329 4.120 0.006 0.000 0.284 31 V C -0.170 175.909 176.094 -0.023 0.000 1.050 31 V CA -0.651 61.635 62.300 -0.023 0.000 0.981 31 V CB 1.333 33.139 31.823 -0.029 0.000 0.990 31 V HN 0.743 nan 8.190 nan 0.000 0.474 32 D N 2.757 123.147 120.400 -0.017 0.000 2.308 32 D HA 0.571 5.215 4.640 0.006 0.000 0.251 32 D C 0.201 176.488 176.300 -0.021 0.000 1.127 32 D CA 0.679 54.669 54.000 -0.015 0.000 0.876 32 D CB 1.216 42.010 40.800 -0.009 0.000 1.176 32 D HN 0.842 nan 8.370 nan 0.000 0.446 33 G N 0.846 109.632 108.800 -0.023 0.000 2.720 33 G HA2 0.277 4.240 3.960 0.006 0.000 0.295 33 G HA3 0.277 4.240 3.960 0.006 0.000 0.295 33 G C 0.346 175.230 174.900 -0.025 0.000 1.437 33 G CA -0.363 44.720 45.100 -0.029 0.000 0.886 33 G HN 0.349 nan 8.290 nan 0.000 0.509 34 S N -0.527 115.157 115.700 -0.026 0.000 2.423 34 S HA -0.037 4.436 4.470 0.006 0.000 0.231 34 S C 1.739 176.323 174.600 -0.026 0.000 1.014 34 S CA 1.948 60.136 58.200 -0.021 0.000 0.965 34 S CB -0.537 62.651 63.200 -0.020 0.000 0.785 34 S HN 1.185 nan 8.310 nan 0.000 0.495 35 T N -0.683 113.846 114.554 -0.041 0.000 2.770 35 T HA 0.279 4.632 4.350 0.006 0.000 0.281 35 T C 0.204 174.869 174.700 -0.059 0.000 0.981 35 T CA -0.417 61.651 62.100 -0.054 0.000 0.955 35 T CB 0.287 69.108 68.868 -0.077 0.000 1.060 35 T HN -0.022 nan 8.240 nan 0.000 0.531 36 D N 0.298 120.653 120.400 -0.076 0.000 2.336 36 D HA 0.181 4.824 4.640 0.006 0.000 0.228 36 D C -0.388 175.836 176.300 -0.127 0.000 1.120 36 D CA -0.050 53.893 54.000 -0.094 0.000 0.839 36 D CB -0.255 40.485 40.800 -0.100 0.000 0.932 36 D HN 0.526 nan 8.370 nan 0.000 0.509 37 D N -0.435 119.893 120.400 -0.120 0.000 2.443 37 D HA 0.029 4.672 4.640 0.006 0.000 0.239 37 D C 0.111 176.335 176.300 -0.127 0.000 1.136 37 D CA 0.230 54.151 54.000 -0.132 0.000 0.879 37 D CB 1.538 42.265 40.800 -0.121 0.000 1.195 37 D HN -0.202 nan 8.370 nan 0.000 0.443 38 V N 3.571 123.398 119.914 -0.145 0.000 2.217 38 V HA 0.245 4.369 4.120 0.006 0.000 0.264 38 V C 0.295 176.305 176.094 -0.140 0.000 1.107 38 V CA -0.494 61.715 62.300 -0.151 0.000 0.913 38 V CB -0.006 31.697 31.823 -0.199 0.000 1.153 38 V HN 0.356 nan 8.190 nan 0.000 0.469 39 R N 2.943 123.378 120.500 -0.108 0.000 2.312 39 R HA 0.716 5.060 4.340 0.006 0.000 0.311 39 R C -0.678 175.573 176.300 -0.082 0.000 1.004 39 R CA -0.347 55.699 56.100 -0.091 0.000 0.902 39 R CB 1.682 31.941 30.300 -0.069 0.000 1.073 39 R HN 0.566 nan 8.270 nan 0.000 0.457 40 V N 0.742 120.607 119.914 -0.082 0.000 2.823 40 V HA 0.556 4.679 4.120 0.006 0.000 0.312 40 V C -0.724 175.363 176.094 -0.011 0.000 1.072 40 V CA -1.088 61.179 62.300 -0.055 0.000 0.937 40 V CB 2.187 33.955 31.823 -0.092 0.000 1.013 40 V HN 0.790 nan 8.190 nan 0.000 0.430 41 N N 2.613 121.313 118.700 -0.001 0.000 2.419 41 N HA 0.646 5.390 4.740 0.006 0.000 0.277 41 N C -1.168 174.346 175.510 0.007 0.000 1.006 41 N CA -0.518 52.533 53.050 0.002 0.000 0.923 41 N CB 1.881 40.364 38.487 -0.006 0.000 1.140 41 N HN 0.772 nan 8.380 nan 0.000 0.488 42 L N 2.635 123.847 121.223 -0.018 0.000 2.298 42 L HA 0.439 4.782 4.340 0.006 0.000 0.284 42 L C -0.779 176.039 176.870 -0.086 0.000 1.013 42 L CA -0.115 54.679 54.840 -0.076 0.000 0.824 42 L CB 1.191 43.124 42.059 -0.210 0.000 1.221 42 L HN 0.455 nan 8.230 nan 0.000 0.418 43 T N 6.483 121.002 114.554 -0.060 0.000 2.758 43 T HA 0.543 4.896 4.350 0.006 0.000 0.285 43 T C -0.269 174.401 174.700 -0.050 0.000 0.981 43 T CA -0.243 61.828 62.100 -0.048 0.000 0.965 43 T CB 0.628 69.481 68.868 -0.024 0.000 0.927 43 T HN 0.385 nan 8.240 nan 0.000 0.448 44 L N 3.580 124.769 121.223 -0.056 0.000 2.287 44 L HA 0.495 4.839 4.340 0.006 0.000 0.287 44 L C 0.214 177.072 176.870 -0.020 0.000 1.022 44 L CA -0.661 54.156 54.840 -0.038 0.000 0.814 44 L CB 1.359 43.387 42.059 -0.053 0.000 1.217 44 L HN 0.567 nan 8.230 nan 0.000 0.420 45 T N 1.494 116.043 114.554 -0.008 0.000 2.792 45 T HA 0.199 4.552 4.350 0.006 0.000 0.280 45 T C -0.098 174.600 174.700 -0.002 0.000 0.990 45 T CA -0.553 61.544 62.100 -0.005 0.000 0.960 45 T CB 1.198 70.064 68.868 -0.003 0.000 0.939 45 T HN 0.348 nan 8.240 nan 0.000 0.439 46 N N 2.502 121.200 118.700 -0.003 0.000 2.415 46 N HA 0.050 4.793 4.740 0.006 0.000 0.250 46 N C 1.380 176.889 175.510 -0.002 0.000 1.127 46 N CA -0.154 52.895 53.050 -0.003 0.000 0.945 46 N CB 0.810 39.295 38.487 -0.004 0.000 1.196 46 N HN 0.726 nan 8.380 nan 0.000 0.499 47 T N -0.285 114.268 114.554 -0.001 0.000 3.067 47 T HA 0.164 4.517 4.350 0.006 0.000 0.261 47 T C 1.170 175.868 174.700 -0.003 0.000 1.110 47 T CA 0.169 62.269 62.100 -0.001 0.000 1.113 47 T CB -0.170 68.698 68.868 0.000 0.000 0.917 47 T HN 0.295 nan 8.240 nan 0.000 0.499 48 G N 0.661 109.458 108.800 -0.004 0.000 2.525 48 G HA2 0.281 4.244 3.960 0.006 0.000 0.276 48 G HA3 0.281 4.244 3.960 0.006 0.000 0.276 48 G C 0.098 174.994 174.900 -0.006 0.000 1.388 48 G CA -0.090 45.007 45.100 -0.005 0.000 1.050 48 G HN 0.267 nan 8.290 nan 0.000 0.520 49 D N -1.135 119.261 120.400 -0.007 0.000 2.454 49 D HA 0.103 4.746 4.640 0.006 0.000 0.219 49 D C 0.535 176.829 176.300 -0.009 0.000 1.081 49 D CA 0.446 54.442 54.000 -0.007 0.000 0.867 49 D CB 0.665 41.461 40.800 -0.007 0.000 1.054 49 D HN 0.096 nan 8.370 nan 0.000 0.500 50 K N 2.000 122.394 120.400 -0.011 0.000 2.118 50 K HA 0.370 4.693 4.320 0.006 0.000 0.254 50 K C -2.487 174.104 176.600 -0.014 0.000 0.961 50 K CA -1.769 54.510 56.287 -0.014 0.000 0.876 50 K CB 1.780 34.270 32.500 -0.016 0.000 1.077 50 K HN -0.072 nan 8.250 nan 0.000 0.440 51 P HA 0.165 nan 4.420 nan 0.000 0.271 51 P C -0.501 176.786 177.300 -0.022 0.000 1.218 51 P CA -0.375 62.715 63.100 -0.017 0.000 0.780 51 P CB 0.298 31.987 31.700 -0.019 0.000 0.901 52 I N -0.845 119.715 120.570 -0.017 0.000 2.493 52 I HA 0.575 4.748 4.170 0.006 0.000 0.298 52 I C 0.112 176.222 176.117 -0.012 0.000 0.998 52 I CA -1.323 59.966 61.300 -0.018 0.000 1.137 52 I CB 1.748 39.742 38.000 -0.010 0.000 1.310 52 I HN 0.096 nan 8.210 nan 0.000 0.445 53 R N 4.774 125.260 120.500 -0.024 0.000 2.265 53 R HA 0.648 4.992 4.340 0.006 0.000 0.314 53 R C -1.156 175.203 176.300 0.099 0.000 1.053 53 R CA -0.510 55.593 56.100 0.005 0.000 0.931 53 R CB 0.836 31.042 30.300 -0.158 0.000 1.024 53 R HN 0.645 nan 8.270 nan 0.000 0.457 54 L N 4.813 126.124 121.223 0.146 0.000 2.329 54 L HA 0.413 4.756 4.340 0.006 0.000 0.279 54 L C -0.284 176.669 176.870 0.138 0.000 1.014 54 L CA -0.862 54.038 54.840 0.100 0.000 0.814 54 L CB 1.602 43.676 42.059 0.026 0.000 1.257 54 L HN 0.419 nan 8.230 nan 0.000 0.424 55 L N 3.648 124.853 121.223 -0.030 0.000 2.360 55 L HA 0.172 4.515 4.340 0.006 0.000 0.276 55 L C 1.415 178.135 176.870 -0.250 0.000 1.121 55 L CA -0.103 54.590 54.840 -0.244 0.000 0.845 55 L CB 0.803 42.580 42.059 -0.470 0.000 1.143 55 L HN 0.642 nan 8.230 nan 0.000 0.452 56 K N 4.083 124.408 120.400 -0.125 0.000 2.063 56 K HA -0.177 4.146 4.320 0.006 0.000 0.208 56 K C 1.776 178.376 176.600 -0.001 0.000 1.048 56 K CA 1.856 58.122 56.287 -0.035 0.000 0.928 56 K CB -0.098 32.414 32.500 0.020 0.000 0.713 56 K HN 0.827 nan 8.250 nan 0.000 0.442 57 W N 1.396 122.668 121.300 -0.048 0.000 2.611 57 W HA -0.096 4.568 4.660 0.006 0.000 0.251 57 W C 0.662 177.180 176.519 -0.001 0.000 1.265 57 W CA 0.346 57.677 57.345 -0.024 0.000 1.295 57 W CB -0.425 29.012 29.460 -0.038 0.000 1.129 57 W HN 0.107 nan 8.180 nan 0.000 0.630 58 Q N 1.106 120.566 119.800 -0.566 0.000 2.403 58 Q HA 0.175 4.518 4.340 0.006 0.000 0.203 58 Q C 0.491 176.407 176.000 -0.140 0.000 0.932 58 Q CA 0.258 55.744 55.803 -0.528 0.000 0.945 58 Q CB 0.189 28.506 28.738 -0.701 0.000 1.045 58 Q HN 0.291 nan 8.270 nan 0.000 0.511 59 L N 2.957 124.119 121.223 -0.102 0.000 2.289 59 L HA 0.354 4.697 4.340 0.006 0.000 0.285 59 L C -2.138 174.721 176.870 -0.019 0.000 1.049 59 L CA -2.286 52.502 54.840 -0.086 0.000 0.804 59 L CB 0.474 42.486 42.059 -0.077 0.000 1.195 59 L HN -0.164 nan 8.230 nan 0.000 0.428 60 P HA 0.089 nan 4.420 nan 0.000 0.262 60 P C -0.121 177.237 177.300 0.098 0.000 1.199 60 P CA 0.285 63.447 63.100 0.105 0.000 0.763 60 P CB 1.382 33.213 31.700 0.217 0.000 0.790 61 G N 1.188 110.060 108.800 0.122 0.000 3.495 61 G HA2 0.203 4.166 3.960 0.006 0.000 0.178 61 G HA3 0.203 4.166 3.960 0.006 0.000 0.178 61 G C 0.636 175.591 174.900 0.092 0.000 1.262 61 G CA 0.380 45.533 45.100 0.088 0.000 1.096 61 G HN 0.423 nan 8.290 nan 0.000 0.727 62 S N -0.663 115.087 115.700 0.083 0.000 2.641 62 S HA 0.241 4.715 4.470 0.006 0.000 0.239 62 S C 0.338 174.989 174.600 0.083 0.000 1.081 62 S CA 0.210 58.453 58.200 0.071 0.000 0.904 62 S CB -0.170 63.062 63.200 0.053 0.000 0.803 62 S HN 0.349 nan 8.310 nan 0.000 0.510 63 D N 2.395 122.852 120.400 0.094 0.000 2.357 63 D HA 0.203 4.847 4.640 0.006 0.000 0.242 63 D C -0.917 175.465 176.300 0.137 0.000 1.153 63 D CA 0.287 54.349 54.000 0.103 0.000 0.918 63 D CB 0.631 41.492 40.800 0.101 0.000 1.181 63 D HN 0.276 nan 8.370 nan 0.000 0.435 64 D N 0.031 120.514 120.400 0.138 0.000 2.277 64 D HA 0.537 5.180 4.640 0.006 0.000 0.249 64 D C -0.521 175.925 176.300 0.242 0.000 1.134 64 D CA -0.087 54.029 54.000 0.193 0.000 0.863 64 D CB 1.250 42.144 40.800 0.155 0.000 1.143 64 D HN 0.301 nan 8.370 nan 0.000 0.458 65 A N 3.092 126.086 122.820 0.290 0.000 2.520 65 A HA 0.595 4.919 4.320 0.006 0.000 0.298 65 A C -2.741 174.901 177.584 0.097 0.000 1.051 65 A CA -1.402 50.770 52.037 0.225 0.000 0.690 65 A CB 1.986 21.174 19.000 0.314 0.000 1.281 65 A HN 0.312 nan 8.150 nan 0.000 0.402 66 P HA 0.267 nan 4.420 nan 0.000 0.238 66 P C -0.050 177.232 177.300 -0.030 0.000 1.794 66 P CA 0.154 62.965 63.100 -0.483 0.000 1.088 66 P CB -0.004 31.088 31.700 -1.013 0.000 1.923 67 L N 0.793 122.077 121.223 0.103 0.000 2.607 67 L HA 0.264 4.607 4.340 0.006 0.000 0.228 67 L C 0.333 176.972 176.870 -0.385 0.000 1.123 67 L CA 0.229 54.975 54.840 -0.156 0.000 0.890 67 L CB -0.146 41.812 42.059 -0.168 0.000 1.103 67 L HN 0.082 nan 8.230 nan 0.000 0.468 68 F N 0.292 120.346 119.950 0.173 0.000 2.495 68 F HA 0.360 4.891 4.527 0.006 0.000 0.327 68 F C -0.048 175.663 175.800 -0.149 0.000 1.103 68 F CA -0.860 57.132 58.000 -0.013 0.000 0.949 68 F CB 1.752 40.688 39.000 -0.107 0.000 1.142 68 F HN -0.319 nan 8.300 nan 0.000 0.457 69 L N 5.416 126.664 121.223 0.041 0.000 2.261 69 L HA 0.557 4.901 4.340 0.006 0.000 0.289 69 L C -1.181 175.660 176.870 -0.049 0.000 1.059 69 L CA -0.265 54.567 54.840 -0.014 0.000 0.816 69 L CB 0.540 42.595 42.059 -0.006 0.000 1.191 69 L HN 0.383 nan 8.230 nan 0.000 0.431 70 V N 5.656 125.487 119.914 -0.138 0.000 2.495 70 V HA 0.514 4.637 4.120 0.006 0.000 0.298 70 V C -0.258 175.831 176.094 -0.007 0.000 1.031 70 V CA -0.749 61.484 62.300 -0.112 0.000 0.871 70 V CB 2.091 33.744 31.823 -0.284 0.000 0.988 70 V HN 0.742 nan 8.190 nan 0.000 0.432 71 E N 2.791 122.998 120.200 0.011 0.000 2.293 71 E HA 0.479 4.833 4.350 0.006 0.000 0.270 71 E C -0.924 175.568 176.600 -0.180 0.000 0.879 71 E CA -0.940 55.434 56.400 -0.043 0.000 0.756 71 E CB 3.000 32.678 29.700 -0.036 0.000 1.208 71 E HN 0.590 nan 8.360 nan 0.000 0.428 72 R N 3.168 123.449 120.500 -0.364 0.000 2.215 72 R HA 0.096 4.439 4.340 0.006 0.000 0.336 72 R C -0.752 175.327 176.300 -0.367 0.000 0.996 72 R CA -0.164 55.475 56.100 -0.768 0.000 0.847 72 R CB 0.274 29.957 30.300 -1.029 0.000 1.127 72 R HN 0.532 nan 8.270 nan 0.000 0.465 73 D N 4.166 124.410 120.400 -0.260 0.000 2.706 73 D HA -0.222 4.421 4.640 0.006 0.000 0.230 73 D C 0.791 177.046 176.300 -0.075 0.000 1.184 73 D CA 1.773 55.713 54.000 -0.101 0.000 0.628 73 D CB -0.732 40.034 40.800 -0.057 0.000 1.019 73 D HN 1.099 nan 8.370 nan 0.000 0.415 74 G N -0.305 108.452 108.800 -0.073 0.000 2.253 74 G HA2 -0.351 3.613 3.960 0.006 0.000 0.251 74 G HA3 -0.351 3.613 3.960 0.006 0.000 0.251 74 G C 0.297 175.170 174.900 -0.046 0.000 0.998 74 G CA 0.563 45.637 45.100 -0.044 0.000 0.621 74 G HN 0.517 nan 8.290 nan 0.000 0.524 75 Q N 1.845 121.603 119.800 -0.070 0.000 2.259 75 Q HA 0.486 4.829 4.340 0.006 0.000 0.246 75 Q C -2.325 173.646 176.000 -0.048 0.000 0.920 75 Q CA -1.833 53.938 55.803 -0.053 0.000 0.895 75 Q CB 1.629 30.332 28.738 -0.059 0.000 1.220 75 Q HN 0.319 nan 8.270 nan 0.000 0.439 76 P HA 0.083 nan 4.420 nan 0.000 0.274 76 P C -0.819 176.509 177.300 0.047 0.000 1.231 76 P CA -0.135 62.978 63.100 0.022 0.000 0.790 76 P CB 0.879 32.602 31.700 0.039 0.000 0.951 77 V N 1.855 121.827 119.914 0.097 0.000 2.604 77 V HA 0.270 4.394 4.120 0.006 0.000 0.305 77 V C 0.570 176.813 176.094 0.249 0.000 1.043 77 V CA -0.552 61.850 62.300 0.169 0.000 0.888 77 V CB 1.858 33.817 31.823 0.227 0.000 0.995 77 V HN 0.721 nan 8.190 nan 0.000 0.429 78 S N 4.038 119.880 115.700 0.237 0.000 2.565 78 S HA 0.422 4.895 4.470 0.006 0.000 0.276 78 S C -0.631 174.162 174.600 0.321 0.000 1.326 78 S CA -0.324 58.021 58.200 0.242 0.000 1.045 78 S CB 0.462 63.749 63.200 0.145 0.000 0.918 78 S HN 0.643 nan 8.310 nan 0.000 0.505 79 Y N 1.774 122.157 120.300 0.139 0.000 2.425 79 Y HA 0.256 4.810 4.550 0.006 0.000 0.331 79 Y C 0.973 176.797 175.900 -0.126 0.000 1.157 79 Y CA -0.343 57.677 58.100 -0.132 0.000 1.372 79 Y CB 0.651 39.058 38.460 -0.089 0.000 1.253 79 Y HN 0.811 nan 8.280 nan 0.000 0.536 80 E N 3.260 122.982 120.200 -0.797 0.000 2.539 80 E HA 0.186 4.539 4.350 0.006 0.000 0.215 80 E C 0.772 176.933 176.600 -0.731 0.000 0.965 80 E CA 0.322 56.388 56.400 -0.557 0.000 1.019 80 E CB 0.570 30.108 29.700 -0.271 0.000 1.059 80 E HN 0.856 nan 8.360 nan 0.000 0.496 81 G N 1.026 108.958 108.800 -1.447 0.000 2.563 81 G HA2 0.461 4.425 3.960 0.006 0.000 0.283 81 G HA3 0.461 4.425 3.960 0.006 0.000 0.283 81 G C -0.151 174.508 174.900 -0.403 0.000 1.309 81 G CA 0.065 44.689 45.100 -0.792 0.000 1.022 81 G HN 0.155 nan 8.290 nan 0.000 0.501 82 A N -1.233 121.554 122.820 -0.055 0.000 2.302 82 A HA 0.657 4.980 4.320 0.006 0.000 0.285 82 A C -0.788 176.903 177.584 0.179 0.000 1.105 82 A CA -0.314 51.755 52.037 0.052 0.000 0.816 82 A CB 0.916 19.941 19.000 0.041 0.000 1.067 82 A HN 0.427 nan 8.150 nan 0.000 0.489 83 L N 1.348 122.646 121.223 0.124 0.000 2.329 83 L HA 0.615 4.958 4.340 0.006 0.000 0.279 83 L C -0.428 176.445 176.870 0.005 0.000 1.014 83 L CA -0.218 54.670 54.840 0.081 0.000 0.814 83 L CB 1.218 43.322 42.059 0.075 0.000 1.257 83 L HN 0.585 nan 8.230 nan 0.000 0.424 84 I N 2.789 123.324 120.570 -0.059 0.000 2.499 84 I HA 0.320 4.493 4.170 0.006 0.000 0.288 84 I C -0.119 175.906 176.117 -0.152 0.000 1.048 84 I CA -0.796 60.450 61.300 -0.089 0.000 1.062 84 I CB 1.977 39.925 38.000 -0.088 0.000 1.238 84 I HN 0.469 nan 8.210 nan 0.000 0.426 85 K N 7.323 127.654 120.400 -0.115 0.000 2.292 85 K HA 0.383 4.707 4.320 0.006 0.000 0.290 85 K C -0.575 175.942 176.600 -0.139 0.000 1.083 85 K CA -0.320 55.890 56.287 -0.129 0.000 0.918 85 K CB 0.461 32.910 32.500 -0.084 0.000 1.089 85 K HN 0.558 nan 8.250 nan 0.000 0.473 86 R N 2.305 122.685 120.500 -0.200 0.000 2.668 86 R HA 0.433 4.777 4.340 0.006 0.000 0.279 86 R C -0.291 175.924 176.300 -0.142 0.000 0.976 86 R CA -0.948 55.042 56.100 -0.182 0.000 0.978 86 R CB 1.543 31.679 30.300 -0.274 0.000 1.133 86 R HN 0.610 nan 8.270 nan 0.000 0.484 87 A N 1.534 124.297 122.820 -0.095 0.000 2.448 87 A HA 0.421 4.744 4.320 0.006 0.000 0.239 87 A C 0.291 177.839 177.584 -0.060 0.000 1.080 87 A CA -0.063 51.937 52.037 -0.062 0.000 0.779 87 A CB 0.023 19.002 19.000 -0.037 0.000 1.026 87 A HN 0.839 nan 8.150 nan 0.000 0.499 88 A N 2.344 125.148 122.820 -0.027 0.000 2.587 88 A HA 0.418 4.742 4.320 0.006 0.000 0.233 88 A C -1.833 175.756 177.584 0.008 0.000 1.049 88 A CA -0.429 51.611 52.037 0.004 0.000 0.754 88 A CB -0.801 18.218 19.000 0.032 0.000 0.977 88 A HN 0.674 nan 8.150 nan 0.000 0.509 89 P HA 0.160 nan 4.420 nan 0.000 0.267 89 P C 0.055 177.387 177.300 0.054 0.000 1.205 89 P CA 0.258 63.311 63.100 -0.080 0.000 0.765 89 P CB 0.461 31.971 31.700 -0.316 0.000 0.828 90 T N 0.947 115.521 114.554 0.034 0.000 2.888 90 T HA 0.128 4.481 4.350 0.006 0.000 0.283 90 T C 1.362 176.199 174.700 0.229 0.000 1.013 90 T CA -0.395 61.782 62.100 0.128 0.000 0.938 90 T CB 0.274 69.184 68.868 0.070 0.000 1.298 90 T HN 0.406 nan 8.240 nan 0.000 0.580 91 D N 0.306 120.835 120.400 0.214 0.000 2.149 91 D HA -0.166 4.477 4.640 0.006 0.000 0.198 91 D C 1.573 177.986 176.300 0.189 0.000 0.990 91 D CA 1.165 55.307 54.000 0.236 0.000 0.839 91 D CB -0.252 40.625 40.800 0.130 0.000 0.948 91 D HN 0.453 nan 8.370 nan 0.000 0.460 92 K N 0.258 120.722 120.400 0.107 0.000 2.280 92 K HA -0.108 4.215 4.320 0.006 0.000 0.202 92 K C 0.781 177.404 176.600 0.038 0.000 1.047 92 K CA 1.082 57.408 56.287 0.065 0.000 0.942 92 K CB 0.113 32.637 32.500 0.040 0.000 0.739 92 K HN 0.118 nan 8.250 nan 0.000 0.457 93 D N -0.516 119.874 120.400 -0.017 0.000 2.348 93 D HA -0.013 4.630 4.640 0.006 0.000 0.211 93 D C -0.054 176.098 176.300 -0.248 0.000 0.998 93 D CA 0.488 54.398 54.000 -0.151 0.000 0.873 93 D CB 0.149 40.792 40.800 -0.262 0.000 0.925 93 D HN 0.005 nan 8.370 nan 0.000 0.524 94 F N 0.780 120.759 119.950 0.049 0.000 2.432 94 F HA 0.355 4.886 4.527 0.006 0.000 0.329 94 F C 0.600 176.408 175.800 0.014 0.000 1.076 94 F CA -0.780 57.236 58.000 0.028 0.000 1.018 94 F CB 1.415 40.428 39.000 0.022 0.000 1.201 94 F HN -0.396 nan 8.300 nan 0.000 0.489 95 Q N 2.476 122.412 119.800 0.227 0.000 2.320 95 Q HA 0.429 4.772 4.340 0.006 0.000 0.268 95 Q C -1.563 174.493 176.000 0.093 0.000 1.023 95 Q CA -0.934 54.939 55.803 0.117 0.000 0.744 95 Q CB 1.508 30.282 28.738 0.060 0.000 1.246 95 Q HN 0.625 nan 8.270 nan 0.000 0.462 96 L N 4.168 125.430 121.223 0.065 0.000 2.410 96 L HA 0.253 4.596 4.340 0.006 0.000 0.273 96 L C -1.188 175.693 176.870 0.018 0.000 1.144 96 L CA 0.186 55.044 54.840 0.029 0.000 0.863 96 L CB 0.722 42.788 42.059 0.013 0.000 1.140 96 L HN 0.626 nan 8.230 nan 0.000 0.463 97 L N 5.871 127.099 121.223 0.009 0.000 2.301 97 L HA 0.408 4.751 4.340 0.006 0.000 0.278 97 L C -0.044 176.825 176.870 -0.002 0.000 1.022 97 L CA -0.175 54.666 54.840 0.003 0.000 0.854 97 L CB 0.596 42.656 42.059 0.001 0.000 1.226 97 L HN 0.556 nan 8.230 nan 0.000 0.429 98 K N 2.581 122.979 120.400 -0.003 0.000 2.187 98 K HA 0.511 4.834 4.320 0.006 0.000 0.247 98 K C 0.220 176.817 176.600 -0.006 0.000 1.019 98 K CA -0.069 56.215 56.287 -0.005 0.000 0.893 98 K CB 0.344 32.841 32.500 -0.004 0.000 1.025 98 K HN 0.705 nan 8.250 nan 0.000 0.500 99 A N 0.796 123.612 122.820 -0.006 0.000 2.546 99 A HA 0.340 4.663 4.320 0.006 0.000 0.243 99 A C 1.283 178.865 177.584 -0.005 0.000 1.063 99 A CA 0.699 52.732 52.037 -0.006 0.000 0.757 99 A CB -1.038 17.958 19.000 -0.006 0.000 0.991 99 A HN 0.872 nan 8.150 nan 0.000 0.503 100 G N 1.240 110.037 108.800 -0.004 0.000 2.284 100 G HA2 -0.330 3.633 3.960 0.006 0.000 0.261 100 G HA3 -0.330 3.633 3.960 0.006 0.000 0.261 100 G C 0.434 175.332 174.900 -0.004 0.000 0.997 100 G CA 0.954 46.052 45.100 -0.004 0.000 0.621 100 G HN 1.583 nan 8.290 nan 0.000 0.534 101 Q N 0.239 120.037 119.800 -0.004 0.000 2.317 101 Q HA 0.765 5.108 4.340 0.006 0.000 0.229 101 Q C -0.192 175.804 176.000 -0.006 0.000 0.984 101 Q CA 0.059 55.859 55.803 -0.004 0.000 0.911 101 Q CB 1.394 30.130 28.738 -0.004 0.000 1.217 101 Q HN 0.243 nan 8.270 nan 0.000 0.501 102 S N 0.331 116.027 115.700 -0.007 0.000 2.599 102 S HA 0.694 5.168 4.470 0.006 0.000 0.287 102 S C -1.456 173.136 174.600 -0.013 0.000 1.105 102 S CA -0.880 57.313 58.200 -0.011 0.000 0.899 102 S CB 1.295 64.488 63.200 -0.011 0.000 1.100 102 S HN 0.620 nan 8.310 nan 0.000 0.482 103 L N -0.491 120.720 121.223 -0.020 0.000 2.370 103 L HA 0.928 5.272 4.340 0.006 0.000 0.266 103 L C -0.615 176.235 176.870 -0.034 0.000 1.002 103 L CA -0.299 54.526 54.840 -0.024 0.000 0.818 103 L CB 1.472 43.516 42.059 -0.025 0.000 1.325 103 L HN 0.467 nan 8.230 nan 0.000 0.418 104 T N 2.410 116.946 114.554 -0.030 0.000 2.824 104 T HA 0.753 5.106 4.350 0.006 0.000 0.282 104 T C -0.516 174.164 174.700 -0.033 0.000 0.993 104 T CA -0.463 61.617 62.100 -0.035 0.000 0.967 104 T CB 1.626 70.480 68.868 -0.024 0.000 0.960 104 T HN 0.829 nan 8.240 nan 0.000 0.441 105 V N 1.488 121.375 119.914 -0.044 0.000 2.823 105 V HA 0.730 4.854 4.120 0.006 0.000 0.312 105 V C -0.764 175.323 176.094 -0.012 0.000 1.072 105 V CA -1.035 61.248 62.300 -0.030 0.000 0.937 105 V CB 1.988 33.784 31.823 -0.044 0.000 1.013 105 V HN 0.850 nan 8.190 nan 0.000 0.430 106 Q N 1.417 121.220 119.800 0.005 0.000 2.345 106 Q HA 0.859 5.202 4.340 0.006 0.000 0.268 106 Q C -0.850 175.172 176.000 0.035 0.000 1.054 106 Q CA -0.610 55.201 55.803 0.013 0.000 0.835 106 Q CB 2.220 30.957 28.738 -0.003 0.000 1.339 106 Q HN 1.345 nan 8.270 nan 0.000 0.447 107 A N 2.582 125.426 122.820 0.040 0.000 2.574 107 A HA 0.438 4.762 4.320 0.006 0.000 0.297 107 A C -1.573 175.999 177.584 -0.020 0.000 1.062 107 A CA -0.666 51.404 52.037 0.056 0.000 0.686 107 A CB 1.987 21.097 19.000 0.183 0.000 1.285 107 A HN 0.633 nan 8.150 nan 0.000 0.403 108 E N 1.313 121.501 120.200 -0.020 0.000 2.227 108 E HA 0.453 4.806 4.350 0.006 0.000 0.282 108 E C 0.043 176.603 176.600 -0.065 0.000 1.015 108 E CA -0.197 56.163 56.400 -0.066 0.000 0.823 108 E CB 1.674 31.336 29.700 -0.063 0.000 1.081 108 E HN 0.389 nan 8.360 nan 0.000 0.396 109 V N 3.011 122.845 119.914 -0.133 0.000 3.125 109 V HA -0.114 4.010 4.120 0.006 0.000 0.249 109 V C 2.100 178.195 176.094 0.001 0.000 1.113 109 V CA 1.277 63.513 62.300 -0.107 0.000 1.106 109 V CB -0.082 31.542 31.823 -0.332 0.000 0.768 109 V HN 0.685 nan 8.190 nan 0.000 0.468 110 S N 1.306 116.952 115.700 -0.090 0.000 2.453 110 S HA -0.029 4.445 4.470 0.006 0.000 0.231 110 S C 1.939 176.491 174.600 -0.079 0.000 1.005 110 S CA 1.211 59.345 58.200 -0.110 0.000 0.949 110 S CB -0.380 62.706 63.200 -0.189 0.000 0.774 110 S HN 0.516 nan 8.310 nan 0.000 0.510 111 G N 0.649 109.410 108.800 -0.066 0.000 2.511 111 G HA2 0.132 4.095 3.960 0.006 0.000 0.217 111 G HA3 0.132 4.095 3.960 0.006 0.000 0.217 111 G C 1.205 176.070 174.900 -0.059 0.000 1.133 111 G CA 0.408 45.470 45.100 -0.065 0.000 0.792 111 G HN 0.458 nan 8.290 nan 0.000 0.539 112 L N -1.299 119.913 121.223 -0.019 0.000 2.470 112 L HA 0.489 4.832 4.340 0.006 0.000 0.219 112 L C -0.367 176.289 176.870 -0.357 0.000 1.071 112 L CA -0.059 54.698 54.840 -0.138 0.000 0.850 112 L CB 0.166 42.255 42.059 0.049 0.000 1.040 112 L HN 0.171 nan 8.230 nan 0.000 0.475 113 Y N -1.316 119.000 120.300 0.027 0.000 2.499 113 Y HA 0.327 4.880 4.550 0.006 0.000 0.347 113 Y C -0.121 175.782 175.900 0.005 0.000 0.987 113 Y CA -1.539 56.597 58.100 0.060 0.000 1.044 113 Y CB 1.011 39.543 38.460 0.120 0.000 1.245 113 Y HN -0.222 nan 8.280 nan 0.000 0.461 114 D N 3.389 123.896 120.400 0.177 0.000 2.398 114 D HA 0.096 4.740 4.640 0.006 0.000 0.250 114 D C -0.131 176.243 176.300 0.123 0.000 1.287 114 D CA 0.520 54.585 54.000 0.108 0.000 0.992 114 D CB 0.303 41.169 40.800 0.110 0.000 1.071 114 D HN 0.585 nan 8.370 nan 0.000 0.514 115 M N 1.749 121.339 119.600 -0.016 0.000 2.655 115 M HA -0.002 4.481 4.480 0.006 0.000 0.311 115 M C 1.785 177.964 176.300 -0.201 0.000 1.229 115 M CA -0.329 54.836 55.300 -0.226 0.000 0.972 115 M CB 0.535 32.787 32.600 -0.580 0.000 1.366 115 M HN 0.184 nan 8.290 nan 0.000 0.500 116 S N 0.473 116.139 115.700 -0.055 0.000 2.368 116 S HA 0.074 4.547 4.470 0.006 0.000 0.224 116 S C 1.256 175.846 174.600 -0.017 0.000 1.029 116 S CA 0.394 58.559 58.200 -0.060 0.000 0.988 116 S CB -0.289 62.902 63.200 -0.016 0.000 0.838 116 S HN 0.485 nan 8.310 nan 0.000 0.462 117 A N 1.965 124.824 122.820 0.066 0.000 2.483 117 A HA 0.287 4.611 4.320 0.006 0.000 0.238 117 A C 0.303 177.915 177.584 0.047 0.000 1.070 117 A CA -0.324 51.751 52.037 0.063 0.000 0.770 117 A CB -0.157 18.889 19.000 0.076 0.000 1.008 117 A HN 0.633 nan 8.150 nan 0.000 0.497 118 Q N 0.419 120.194 119.800 -0.042 0.000 2.337 118 Q HA 0.442 4.785 4.340 0.006 0.000 0.270 118 Q C 0.223 176.090 176.000 -0.222 0.000 1.002 118 Q CA 0.863 56.556 55.803 -0.185 0.000 0.888 118 Q CB 0.433 29.100 28.738 -0.119 0.000 1.222 118 Q HN 1.268 nan 8.270 nan 0.000 0.400 119 G N 2.223 110.696 108.800 -0.545 0.000 2.328 119 G HA2 0.085 4.048 3.960 0.006 0.000 0.299 119 G HA3 0.085 4.048 3.960 0.006 0.000 0.299 119 G C -2.041 172.679 174.900 -0.300 0.000 1.435 119 G CA -0.954 43.916 45.100 -0.384 0.000 0.865 119 G HN 0.592 nan 8.290 nan 0.000 0.601 120 Q N -0.147 119.757 119.800 0.173 0.000 2.295 120 Q HA 0.630 4.973 4.340 0.006 0.000 0.259 120 Q C -1.249 174.817 176.000 0.109 0.000 0.976 120 Q CA -0.164 55.838 55.803 0.332 0.000 0.923 120 Q CB 0.493 29.453 28.738 0.370 0.000 1.185 120 Q HN 0.475 nan 8.270 nan 0.000 0.410 121 Y N 1.168 121.474 120.300 0.010 0.000 2.420 121 Y HA 0.433 4.987 4.550 0.006 0.000 0.334 121 Y C 0.191 176.087 175.900 -0.006 0.000 1.094 121 Y CA -0.773 57.313 58.100 -0.022 0.000 1.126 121 Y CB 1.964 40.384 38.460 -0.068 0.000 1.217 121 Y HN 0.684 nan 8.280 nan 0.000 0.462 122 S N 3.163 118.927 115.700 0.108 0.000 2.475 122 S HA 0.772 5.245 4.470 0.006 0.000 0.298 122 S C -0.997 173.637 174.600 0.057 0.000 1.119 122 S CA -0.624 57.618 58.200 0.069 0.000 1.085 122 S CB 0.734 63.955 63.200 0.036 0.000 1.028 122 S HN 0.549 nan 8.310 nan 0.000 0.489 123 I N 2.492 123.089 120.570 0.044 0.000 2.466 123 I HA 0.553 4.726 4.170 0.006 0.000 0.289 123 I C -0.002 176.180 176.117 0.108 0.000 1.026 123 I CA -0.561 60.759 61.300 0.033 0.000 1.078 123 I CB 2.007 39.972 38.000 -0.058 0.000 1.249 123 I HN 0.657 nan 8.210 nan 0.000 0.429 124 R N 5.059 125.658 120.500 0.166 0.000 2.514 124 R HA 0.318 4.661 4.340 0.006 0.000 0.296 124 R C -1.547 174.906 176.300 0.255 0.000 1.012 124 R CA -0.775 55.434 56.100 0.182 0.000 0.897 124 R CB 1.647 31.995 30.300 0.079 0.000 1.184 124 R HN 0.573 nan 8.270 nan 0.000 0.440 125 Y N 5.083 125.461 120.300 0.129 0.000 2.465 125 Y HA 0.053 4.607 4.550 0.006 0.000 0.331 125 Y C -0.188 175.631 175.900 -0.135 0.000 1.102 125 Y CA 0.371 58.392 58.100 -0.130 0.000 1.358 125 Y CB 0.706 39.072 38.460 -0.155 0.000 1.213 125 Y HN 0.575 nan 8.280 nan 0.000 0.525 143 E N 1.035 121.182 120.200 -0.089 0.000 2.051 143 E HA 0.004 4.357 4.350 0.006 0.000 0.189 143 E C 1.373 177.990 176.600 0.029 0.000 0.979 143 E CA 1.260 57.618 56.400 -0.069 0.000 0.803 143 E CB 0.141 29.726 29.700 -0.192 0.000 0.761 143 E HN 0.775 nan 8.360 nan 0.000 0.451 144 S N 1.112 116.862 115.700 0.083 0.000 2.738 144 S HA 0.164 4.638 4.470 0.006 0.000 0.284 144 S C -0.076 174.572 174.600 0.080 0.000 1.146 144 S CA -0.948 57.327 58.200 0.126 0.000 0.997 144 S CB 0.853 64.183 63.200 0.218 0.000 1.081 144 S HN 0.195 nan 8.310 nan 0.000 0.553 145 N N 0.440 119.184 118.700 0.074 0.000 2.479 145 N HA 0.429 5.172 4.740 0.006 0.000 0.257 145 N C -0.246 175.306 175.510 0.070 0.000 1.232 145 N CA -0.333 52.751 53.050 0.057 0.000 0.920 145 N CB 0.427 38.942 38.487 0.046 0.000 1.105 145 N HN 0.881 nan 8.380 nan 0.000 0.444 146 A N 1.545 124.398 122.820 0.055 0.000 2.425 146 A HA 0.467 4.790 4.320 0.006 0.000 0.249 146 A C 0.328 177.944 177.584 0.053 0.000 1.084 146 A CA -0.794 51.278 52.037 0.058 0.000 0.781 146 A CB -0.387 18.639 19.000 0.043 0.000 1.019 146 A HN 0.822 nan 8.150 nan 0.000 0.490 147 I N -0.554 120.049 120.570 0.055 0.000 2.648 147 I HA 0.809 4.982 4.170 0.006 0.000 0.304 147 I C 0.008 176.155 176.117 0.050 0.000 1.009 147 I CA -0.558 60.769 61.300 0.045 0.000 1.114 147 I CB 2.439 40.460 38.000 0.036 0.000 1.293 147 I HN 0.538 nan 8.210 nan 0.000 0.449 148 T N 3.593 118.179 114.554 0.054 0.000 2.856 148 T HA 0.794 5.148 4.350 0.006 0.000 0.283 148 T C -0.793 173.960 174.700 0.090 0.000 1.008 148 T CA -0.685 61.461 62.100 0.078 0.000 0.997 148 T CB 1.816 70.731 68.868 0.079 0.000 0.992 148 T HN 0.803 nan 8.240 nan 0.000 0.454 149 L N 1.547 122.846 121.223 0.126 0.000 2.466 149 L HA 0.651 4.995 4.340 0.006 0.000 0.258 149 L C -1.847 175.164 176.870 0.236 0.000 0.973 149 L CA -0.799 54.124 54.840 0.139 0.000 0.826 149 L CB 2.253 44.346 42.059 0.057 0.000 1.372 149 L HN 0.973 nan 8.230 nan 0.000 0.409 150 W N 6.127 127.454 121.300 0.045 0.000 2.361 150 W HA 0.629 5.292 4.660 0.006 0.000 0.309 150 W C -1.138 175.405 176.519 0.039 0.000 1.122 150 W CA -0.718 56.666 57.345 0.065 0.000 1.208 150 W CB 1.697 31.181 29.460 0.039 0.000 1.246 150 W HN 0.614 nan 8.180 nan 0.000 0.490 151 V N 4.306 123.874 119.914 -0.576 0.000 2.398 151 V HA 0.242 4.365 4.120 0.006 0.000 0.286 151 V C 0.758 176.323 176.094 -0.883 0.000 1.026 151 V CA -0.347 61.611 62.300 -0.571 0.000 0.868 151 V CB 1.817 33.363 31.823 -0.461 0.000 0.982 151 V HN 0.743 nan 8.190 nan 0.000 0.443 152 E N 4.509 124.434 120.200 -0.457 0.000 2.153 152 E HA 0.228 4.581 4.350 0.006 0.000 0.194 152 E C 0.970 177.457 176.600 -0.189 0.000 0.988 152 E CA 1.603 57.886 56.400 -0.196 0.000 0.811 152 E CB -0.451 29.269 29.700 0.032 0.000 0.746 152 E HN 1.833 nan 8.360 nan 0.000 0.466 153 G N -0.886 107.795 108.800 -0.199 0.000 2.650 153 G HA2 -0.100 3.863 3.960 0.006 0.000 0.686 153 G HA3 -0.100 3.863 3.960 0.006 0.000 0.686 153 G C -0.405 174.445 174.900 -0.083 0.000 1.205 153 G CA -0.484 44.533 45.100 -0.138 0.000 0.781 153 G HN 0.767 nan 8.290 nan 0.000 0.648 154 V N -0.052 119.819 119.914 -0.071 0.000 2.539 154 V HA 0.729 4.852 4.120 0.006 0.000 0.292 154 V C 0.935 177.031 176.094 0.004 0.000 1.045 154 V CA -0.810 61.464 62.300 -0.043 0.000 0.945 154 V CB 1.796 33.571 31.823 -0.079 0.000 0.993 154 V HN 1.105 nan 8.190 nan 0.000 0.464 155 N N 3.865 122.580 118.700 0.024 0.000 2.315 155 N HA -0.074 4.670 4.740 0.006 0.000 0.270 155 N C -0.126 175.423 175.510 0.065 0.000 1.329 155 N CA 0.536 53.612 53.050 0.044 0.000 0.860 155 N CB 0.225 38.741 38.487 0.050 0.000 1.095 155 N HN 1.048 nan 8.380 nan 0.000 0.487 156 D N 2.402 122.836 120.400 0.056 0.000 2.507 156 D HA 0.166 4.809 4.640 0.006 0.000 0.280 156 D C 0.197 176.532 176.300 0.059 0.000 1.219 156 D CA -0.262 53.777 54.000 0.065 0.000 1.085 156 D CB -0.023 40.809 40.800 0.052 0.000 1.134 156 D HN 0.505 nan 8.370 nan 0.000 0.583 157 E N -2.599 117.633 120.200 0.053 0.000 3.370 157 E HA -0.246 4.108 4.350 0.006 0.000 0.291 157 E C 0.724 177.347 176.600 0.040 0.000 0.916 157 E CA 0.778 57.203 56.400 0.041 0.000 0.981 157 E CB -0.870 28.851 29.700 0.036 0.000 1.498 157 E HN 0.371 nan 8.360 nan 0.000 0.452 158 R N 0.207 120.738 120.500 0.051 0.000 2.393 158 R HA 0.166 4.509 4.340 0.006 0.000 0.244 158 R C 0.414 176.736 176.300 0.037 0.000 0.920 158 R CA -0.047 56.078 56.100 0.043 0.000 1.076 158 R CB 0.720 31.054 30.300 0.058 0.000 1.119 158 R HN -0.065 nan 8.270 nan 0.000 0.524 174 S N -0.740 114.910 115.700 -0.083 0.000 2.625 174 S HA 0.832 5.306 4.470 0.006 0.000 0.271 174 S C -1.290 173.257 174.600 -0.089 0.000 1.161 174 S CA -0.946 57.216 58.200 -0.064 0.000 0.820 174 S CB 2.197 65.363 63.200 -0.056 0.000 1.137 174 S HN 1.253 nan 8.310 nan 0.000 0.470 175 V N 2.314 122.178 119.914 -0.082 0.000 2.444 175 V HA 0.769 4.893 4.120 0.006 0.000 0.294 175 V C 0.040 175.958 176.094 -0.292 0.000 1.022 175 V CA -0.312 61.883 62.300 -0.175 0.000 0.850 175 V CB 1.084 32.846 31.823 -0.102 0.000 0.992 175 V HN 1.152 nan 8.190 nan 0.000 0.426 176 S N 4.307 119.772 115.700 -0.391 0.000 2.689 176 S HA 0.907 5.381 4.470 0.006 0.000 0.306 176 S C -1.061 173.197 174.600 -0.570 0.000 1.104 176 S CA -0.631 57.372 58.200 -0.328 0.000 0.973 176 S CB 2.016 65.132 63.200 -0.140 0.000 1.121 176 S HN 0.293 nan 8.310 nan 0.000 0.523 177 F N 0.567 120.530 119.950 0.023 0.000 2.577 177 F HA 0.795 5.325 4.527 0.005 0.000 0.318 177 F C 0.567 176.356 175.800 -0.019 0.000 1.065 177 F CA -0.367 57.650 58.000 0.028 0.000 0.929 177 F CB 2.517 41.547 39.000 0.049 0.000 1.237 177 F HN 0.986 nan 8.300 nan 0.000 0.468 178 S N -0.564 115.235 115.700 0.165 0.000 2.688 178 S HA 0.703 5.177 4.470 0.006 0.000 0.275 178 S C -0.015 174.632 174.600 0.078 0.000 1.175 178 S CA -0.434 57.806 58.200 0.068 0.000 0.818 178 S CB 1.268 64.468 63.200 0.001 0.000 1.157 178 S HN 1.860 nan 8.310 nan 0.000 0.482 179 G N 0.849 109.681 108.800 0.054 0.000 2.225 179 G HA2 -0.245 3.718 3.960 0.006 0.000 0.264 179 G HA3 -0.245 3.718 3.960 0.006 0.000 0.264 179 G C 0.282 175.220 174.900 0.063 0.000 1.060 179 G CA 0.231 45.378 45.100 0.078 0.000 0.833 179 G HN 1.283 nan 8.290 nan 0.000 0.498 180 R N -3.038 117.475 120.500 0.022 0.000 3.336 180 R HA -0.203 4.141 4.340 0.006 0.000 0.260 180 R C 0.668 176.960 176.300 -0.014 0.000 1.032 180 R CA 0.706 56.803 56.100 -0.006 0.000 0.693 180 R CB -2.612 27.690 30.300 0.002 0.000 1.134 180 R HN 0.628 nan 8.270 nan 0.000 0.433 181 c N 1.567 120.169 118.600 0.003 0.000 2.651 181 c HA 0.138 4.712 4.570 0.006 0.000 0.410 181 c C 1.867 175.867 174.090 -0.150 0.000 1.372 181 c CA 0.006 56.309 56.329 -0.043 0.000 1.707 181 c CB -0.153 42.362 42.510 0.008 0.000 2.501 181 c HN 0.502 nan 8.230 nan 0.000 0.598 182 T N 1.678 116.124 114.554 -0.180 0.000 2.726 182 T HA 0.079 4.433 4.350 0.006 0.000 0.294 182 T C 1.227 175.783 174.700 -0.240 0.000 1.013 182 T CA -0.229 61.753 62.100 -0.197 0.000 0.996 182 T CB 0.549 69.296 68.868 -0.202 0.000 1.016 182 T HN 0.611 nan 8.240 nan 0.000 0.529 183 N N 0.607 119.173 118.700 -0.224 0.000 2.104 183 N HA -0.083 4.660 4.740 0.006 0.000 0.190 183 N C 2.089 177.481 175.510 -0.197 0.000 1.024 183 N CA 1.781 54.694 53.050 -0.229 0.000 0.853 183 N CB -1.220 37.136 38.487 -0.218 0.000 1.008 183 N HN 0.768 nan 8.380 nan 0.000 0.424 184 T N 1.366 115.814 114.554 -0.175 0.000 2.652 184 T HA -0.164 4.189 4.350 0.006 0.000 0.267 184 T C 1.896 176.518 174.700 -0.130 0.000 1.039 184 T CA 1.270 63.285 62.100 -0.141 0.000 1.153 184 T CB -0.326 68.451 68.868 -0.151 0.000 0.863 184 T HN 0.363 nan 8.240 nan 0.000 0.428 185 Q N 0.698 120.375 119.800 -0.205 0.000 2.061 185 Q HA -0.119 4.224 4.340 0.006 0.000 0.204 185 Q C 2.488 178.508 176.000 0.032 0.000 0.984 185 Q CA 1.324 57.035 55.803 -0.153 0.000 0.846 185 Q CB -0.178 28.370 28.738 -0.316 0.000 0.902 185 Q HN 0.508 nan 8.270 nan 0.000 0.421 186 K N 0.087 120.356 120.400 -0.219 0.000 2.032 186 K HA -0.135 4.188 4.320 0.006 0.000 0.209 186 K C 2.315 178.860 176.600 -0.091 0.000 1.048 186 K CA 1.633 57.659 56.287 -0.434 0.000 0.927 186 K CB -0.137 31.874 32.500 -0.814 0.000 0.712 186 K HN 0.032 nan 8.250 nan 0.000 0.441 187 S N 1.280 116.941 115.700 -0.066 0.000 2.368 187 S HA -0.118 4.356 4.470 0.006 0.000 0.224 187 S C 1.410 176.047 174.600 0.061 0.000 1.029 187 S CA 1.358 59.560 58.200 0.004 0.000 0.988 187 S CB -0.240 62.947 63.200 -0.022 0.000 0.838 187 S HN 0.253 nan 8.310 nan 0.000 0.462 188 D N 1.395 121.856 120.400 0.101 0.000 2.178 188 D HA -0.001 4.642 4.640 0.006 0.000 0.201 188 D C 1.811 178.234 176.300 0.205 0.000 0.980 188 D CA 0.559 54.664 54.000 0.174 0.000 0.842 188 D CB -0.277 40.700 40.800 0.295 0.000 0.948 188 D HN 0.275 nan 8.370 nan 0.000 0.472 189 L N -0.064 121.302 121.223 0.240 0.000 2.027 189 L HA -0.106 4.238 4.340 0.006 0.000 0.206 189 L C 2.392 179.272 176.870 0.017 0.000 1.074 189 L CA 0.660 55.577 54.840 0.128 0.000 0.745 189 L CB -0.160 41.991 42.059 0.154 0.000 0.898 189 L HN 0.028 nan 8.230 nan 0.000 0.433 190 L N -1.154 120.128 121.223 0.098 0.000 2.083 190 L HA -0.211 4.132 4.340 0.006 0.000 0.209 190 L C 2.534 179.435 176.870 0.052 0.000 1.083 190 L CA 1.420 56.312 54.840 0.086 0.000 0.752 190 L CB -0.859 41.280 42.059 0.134 0.000 0.899 190 L HN 0.267 nan 8.230 nan 0.000 0.433 191 T N -0.040 114.545 114.554 0.052 0.000 2.652 191 T HA -0.234 4.119 4.350 0.006 0.000 0.267 191 T C 2.044 176.759 174.700 0.024 0.000 1.039 191 T CA 1.503 63.624 62.100 0.036 0.000 1.153 191 T CB -0.370 68.519 68.868 0.034 0.000 0.863 191 T HN 0.456 nan 8.240 nan 0.000 0.428 192 A N 1.111 123.943 122.820 0.020 0.000 1.940 192 A HA -0.054 4.269 4.320 0.006 0.000 0.219 192 A C 2.271 179.865 177.584 0.018 0.000 1.176 192 A CA 1.461 53.504 52.037 0.010 0.000 0.631 192 A CB -0.853 18.171 19.000 0.039 0.000 0.814 192 A HN 0.407 nan 8.150 nan 0.000 0.446 193 L N -0.046 121.174 121.223 -0.005 0.000 2.046 193 L HA -0.157 4.187 4.340 0.006 0.000 0.208 193 L C 1.685 178.583 176.870 0.047 0.000 1.077 193 L CA 2.437 57.289 54.840 0.019 0.000 0.747 193 L CB -0.581 41.482 42.059 0.007 0.000 0.896 193 L HN 0.324 nan 8.230 nan 0.000 0.432 194 D N -0.183 120.241 120.400 0.040 0.000 2.144 194 D HA -0.154 4.489 4.640 0.006 0.000 0.199 194 D C 2.174 178.496 176.300 0.037 0.000 0.984 194 D CA 1.451 55.475 54.000 0.041 0.000 0.834 194 D CB -0.102 40.720 40.800 0.037 0.000 0.955 194 D HN 0.509 nan 8.370 nan 0.000 0.465 195 A N 0.884 123.722 122.820 0.030 0.000 1.969 195 A HA -0.012 4.312 4.320 0.006 0.000 0.218 195 A C 2.288 179.894 177.584 0.037 0.000 1.169 195 A CA 1.912 53.964 52.037 0.025 0.000 0.635 195 A CB -0.464 18.542 19.000 0.010 0.000 0.810 195 A HN 0.233 nan 8.150 nan 0.000 0.445 196 A N -0.987 121.864 122.820 0.052 0.000 1.929 196 A HA -0.032 4.292 4.320 0.006 0.000 0.216 196 A C 2.422 180.058 177.584 0.086 0.000 1.176 196 A CA 1.889 53.971 52.037 0.076 0.000 0.628 196 A CB -0.842 18.216 19.000 0.097 0.000 0.816 196 A HN 0.501 nan 8.150 nan 0.000 0.444 197 S N -0.431 115.314 115.700 0.075 0.000 2.353 197 S HA -0.071 4.403 4.470 0.006 0.000 0.222 197 S C 2.085 176.725 174.600 0.067 0.000 1.035 197 S CA 1.885 60.130 58.200 0.074 0.000 1.025 197 S CB -0.770 62.466 63.200 0.060 0.000 0.902 197 S HN 0.697 nan 8.310 nan 0.000 0.440 198 G N 2.386 111.216 108.800 0.050 0.000 2.514 198 G HA2 -0.225 3.739 3.960 0.006 0.000 0.217 198 G HA3 -0.225 3.739 3.960 0.006 0.000 0.217 198 G C 1.458 176.376 174.900 0.030 0.000 1.198 198 G CA 1.219 46.340 45.100 0.037 0.000 0.780 198 G HN 0.746 nan 8.290 nan 0.000 0.565 199 I N -1.514 119.073 120.570 0.029 0.000 2.394 199 I HA -0.032 4.142 4.170 0.006 0.000 0.251 199 I C 2.498 178.632 176.117 0.029 0.000 1.136 199 I CA 1.740 63.044 61.300 0.006 0.000 1.425 199 I CB -0.280 37.719 38.000 -0.002 0.000 1.079 199 I HN 0.029 nan 8.210 nan 0.000 0.425 200 S N 1.775 117.540 115.700 0.109 0.000 2.371 200 S HA -0.087 4.387 4.470 0.006 0.000 0.224 200 S C 1.750 176.432 174.600 0.137 0.000 1.029 200 S CA 1.420 59.743 58.200 0.206 0.000 0.978 200 S CB -0.500 62.852 63.200 0.253 0.000 0.833 200 S HN 0.518 nan 8.310 nan 0.000 0.466 201 N N 2.464 121.222 118.700 0.097 0.000 2.043 201 N HA -0.108 4.635 4.740 0.006 0.000 0.193 201 N C 1.579 177.121 175.510 0.053 0.000 1.037 201 N CA 0.928 54.024 53.050 0.078 0.000 0.851 201 N CB -0.872 37.653 38.487 0.063 0.000 1.027 201 N HN 0.372 nan 8.380 nan 0.000 0.422 202 N N 1.120 119.833 118.700 0.022 0.000 2.061 202 N HA -0.146 4.598 4.740 0.006 0.000 0.193 202 N C 1.468 176.959 175.510 -0.031 0.000 1.030 202 N CA 1.659 54.708 53.050 -0.001 0.000 0.856 202 N CB -0.168 38.298 38.487 -0.036 0.000 1.023 202 N HN 0.237 nan 8.380 nan 0.000 0.424 203 A N -0.115 122.620 122.820 -0.142 0.000 1.933 203 A HA -0.089 4.235 4.320 0.006 0.000 0.218 203 A C 2.456 180.006 177.584 -0.056 0.000 1.175 203 A CA 1.921 53.786 52.037 -0.287 0.000 0.628 203 A CB -0.908 17.648 19.000 -0.740 0.000 0.814 203 A HN 0.447 nan 8.150 nan 0.000 0.444 204 S N -0.937 114.772 115.700 0.015 0.000 2.428 204 S HA -0.088 4.385 4.470 0.006 0.000 0.230 204 S C 2.274 176.970 174.600 0.161 0.000 1.014 204 S CA 1.510 59.788 58.200 0.131 0.000 0.957 204 S CB -0.372 62.927 63.200 0.166 0.000 0.784 204 S HN 0.687 nan 8.310 nan 0.000 0.499 205 S N -0.298 115.487 115.700 0.141 0.000 2.371 205 S HA -0.122 4.352 4.470 0.006 0.000 0.224 205 S C 1.699 176.422 174.600 0.206 0.000 1.029 205 S CA 1.155 59.442 58.200 0.145 0.000 0.978 205 S CB -0.754 62.510 63.200 0.106 0.000 0.833 205 S HN 0.734 nan 8.310 nan 0.000 0.466 206 Y N 1.598 121.966 120.300 0.113 0.000 2.165 206 Y HA -0.010 4.543 4.550 0.006 0.000 0.286 206 Y C 1.851 177.959 175.900 0.348 0.000 1.155 206 Y CA 1.796 60.013 58.100 0.194 0.000 1.164 206 Y CB -0.195 38.351 38.460 0.144 0.000 0.978 206 Y HN 0.260 nan 8.280 nan 0.000 0.513 207 L N -0.194 121.354 121.223 0.542 0.000 2.552 207 L HA -0.058 4.286 4.340 0.006 0.000 0.227 207 L C 2.517 179.723 176.870 0.560 0.000 1.146 207 L CA 0.496 55.621 54.840 0.475 0.000 0.858 207 L CB -0.557 41.579 42.059 0.128 0.000 0.969 207 L HN 0.346 nan 8.230 nan 0.000 0.451 208 A N 0.037 123.066 122.820 0.349 0.000 1.930 208 A HA -0.024 4.299 4.320 0.006 0.000 0.217 208 A C 1.056 178.752 177.584 0.186 0.000 1.175 208 A CA 1.137 53.317 52.037 0.239 0.000 0.627 208 A CB -0.318 18.769 19.000 0.145 0.000 0.815 208 A HN 0.186 nan 8.150 nan 0.000 0.443 209 V N -0.978 119.015 119.914 0.133 0.000 2.378 209 V HA 0.498 4.621 4.120 0.006 0.000 0.288 209 V C -1.639 174.292 176.094 -0.272 0.000 1.016 209 V CA -1.398 60.867 62.300 -0.059 0.000 0.840 209 V CB 0.987 32.756 31.823 -0.090 0.000 0.994 209 V HN 0.192 nan 8.190 nan 0.000 0.431 210 D N 3.921 123.932 120.400 -0.647 0.000 2.487 210 D HA 0.217 4.860 4.640 0.006 0.000 0.243 210 D C 0.066 175.764 176.300 -1.004 0.000 1.154 210 D CA 0.801 53.939 54.000 -1.438 0.000 0.876 210 D CB 0.575 40.706 40.800 -1.113 0.000 1.161 210 D HN 0.605 nan 8.370 nan 0.000 0.478 211 K N 3.792 123.535 120.400 -1.096 0.000 2.575 211 K HA 0.184 4.507 4.320 0.006 0.000 0.236 211 K C -1.987 174.306 176.600 -0.512 0.000 0.976 211 K CA -1.538 54.427 56.287 -0.536 0.000 0.985 211 K CB 2.078 34.463 32.500 -0.193 0.000 1.198 211 K HN 0.123 nan 8.250 nan 0.000 0.464 212 P HA -0.159 nan 4.420 nan 0.000 0.219 212 P C 0.440 177.645 177.300 -0.159 0.000 1.146 212 P CA 1.193 63.814 63.100 -0.798 0.000 0.808 212 P CB 0.293 31.526 31.700 -0.778 0.000 0.779 213 D N -1.091 119.254 120.400 -0.091 0.000 2.388 213 D HA 0.122 4.766 4.640 0.006 0.000 0.221 213 D C 0.683 177.054 176.300 0.119 0.000 1.133 213 D CA -0.285 53.736 54.000 0.036 0.000 0.831 213 D CB -0.654 40.148 40.800 0.002 0.000 0.962 213 D HN -0.111 nan 8.370 nan 0.000 0.502 214 G N 1.093 110.010 108.800 0.196 0.000 2.254 214 G HA2 -0.067 3.897 3.960 0.006 0.000 0.253 214 G HA3 -0.067 3.897 3.960 0.006 0.000 0.253 214 G C 0.708 175.844 174.900 0.393 0.000 1.246 214 G CA -0.182 45.135 45.100 0.361 0.000 0.946 214 G HN 0.302 nan 8.290 nan 0.000 0.474 215 Q N 2.453 122.422 119.800 0.282 0.000 2.079 215 Q HA -0.131 4.212 4.340 0.006 0.000 0.200 215 Q C 2.466 178.546 176.000 0.133 0.000 0.974 215 Q CA 1.286 57.188 55.803 0.165 0.000 0.840 215 Q CB -0.060 28.737 28.738 0.098 0.000 0.898 215 Q HN 0.711 nan 8.270 nan 0.000 0.430 216 R N -0.843 119.772 120.500 0.191 0.000 2.073 216 R HA -0.214 4.129 4.340 0.006 0.000 0.234 216 R C 2.197 178.652 176.300 0.258 0.000 1.134 216 R CA 1.654 57.800 56.100 0.077 0.000 0.952 216 R CB -0.509 29.660 30.300 -0.218 0.000 0.850 216 R HN 0.422 nan 8.270 nan 0.000 0.433 217 Y N 1.281 121.798 120.300 0.361 0.000 2.097 217 Y HA -0.277 4.277 4.550 0.007 0.000 0.282 217 Y C 2.613 178.650 175.900 0.229 0.000 1.152 217 Y CA 2.279 60.616 58.100 0.395 0.000 1.136 217 Y CB -0.276 38.485 38.460 0.502 0.000 0.975 217 Y HN 0.020 nan 8.280 nan 0.000 0.498 218 R N -0.318 120.364 120.500 0.303 0.000 2.091 218 R HA -0.184 4.159 4.340 0.006 0.000 0.238 218 R C 2.347 178.554 176.300 -0.155 0.000 1.136 218 R CA 1.901 58.070 56.100 0.115 0.000 0.959 218 R CB -0.555 29.831 30.300 0.144 0.000 0.856 218 R HN 0.328 nan 8.270 nan 0.000 0.437 219 S N -0.502 115.004 115.700 -0.323 0.000 2.370 219 S HA -0.160 4.313 4.470 0.006 0.000 0.226 219 S C 1.212 175.257 174.600 -0.925 0.000 1.033 219 S CA 1.698 59.440 58.200 -0.764 0.000 1.011 219 S CB -0.203 62.303 63.200 -1.156 0.000 0.852 219 S HN 0.557 nan 8.310 nan 0.000 0.457 220 W N -1.427 119.708 121.300 -0.275 0.000 2.792 220 W HA 0.380 5.042 4.660 0.004 0.000 0.262 220 W C 0.937 176.998 176.519 -0.764 0.000 1.212 220 W CA -0.496 56.534 57.345 -0.526 0.000 1.433 220 W CB 0.081 29.160 29.460 -0.636 0.000 1.004 220 W HN 0.126 nan 8.180 nan 0.000 0.608 221 F N 0.322 120.070 119.950 -0.335 0.000 2.682 221 F HA 0.490 5.021 4.527 0.005 0.000 0.308 221 F C 1.469 177.050 175.800 -0.365 0.000 1.093 221 F CA 0.295 57.980 58.000 -0.525 0.000 1.244 221 F CB -0.180 38.182 39.000 -1.063 0.000 1.052 221 F HN -0.062 nan 8.300 nan 0.000 0.573 222 G N 0.977 109.708 108.800 -0.114 0.000 2.584 222 G HA2 0.031 3.994 3.960 0.006 0.000 0.229 222 G HA3 0.031 3.994 3.960 0.006 0.000 0.229 222 G C 0.023 175.037 174.900 0.190 0.000 1.320 222 G CA -0.682 44.435 45.100 0.027 0.000 0.891 222 G HN 0.605 nan 8.290 nan 0.000 0.573 223 A N -0.613 122.325 122.820 0.197 0.000 2.483 223 A HA 0.523 4.846 4.320 0.006 0.000 0.238 223 A C 0.026 177.842 177.584 0.386 0.000 1.070 223 A CA 0.744 52.939 52.037 0.264 0.000 0.770 223 A CB 0.231 19.331 19.000 0.166 0.000 1.008 223 A HN 1.940 nan 8.150 nan 0.000 0.497 224 Y N 2.685 123.158 120.300 0.288 0.000 2.359 224 Y HA 0.428 4.982 4.550 0.005 0.000 0.330 224 Y C 0.592 176.581 175.900 0.148 0.000 1.143 224 Y CA 0.807 59.060 58.100 0.254 0.000 1.318 224 Y CB 0.666 39.212 38.460 0.144 0.000 1.234 224 Y HN 0.855 nan 8.280 nan 0.000 0.522 225 S N 1.827 117.135 115.700 -0.654 0.000 2.618 225 S HA 0.299 4.772 4.470 0.006 0.000 0.277 225 S C 0.423 174.418 174.600 -1.009 0.000 1.138 225 S CA -0.301 57.469 58.200 -0.716 0.000 0.844 225 S CB 1.082 64.146 63.200 -0.226 0.000 1.127 225 S HN 0.848 nan 8.310 nan 0.000 0.474 226 S N 0.886 116.231 115.700 -0.591 0.000 2.428 226 S HA 0.005 4.479 4.470 0.006 0.000 0.230 226 S C 1.901 176.424 174.600 -0.127 0.000 1.014 226 S CA 0.830 58.846 58.200 -0.306 0.000 0.957 226 S CB -0.970 62.180 63.200 -0.083 0.000 0.784 226 S HN 1.251 nan 8.310 nan 0.000 0.499 227 A N 2.079 124.829 122.820 -0.116 0.000 1.929 227 A HA 0.102 4.425 4.320 0.006 0.000 0.216 227 A C 2.395 179.958 177.584 -0.035 0.000 1.176 227 A CA 0.982 52.989 52.037 -0.050 0.000 0.628 227 A CB -0.477 18.497 19.000 -0.043 0.000 0.816 227 A HN 0.585 nan 8.150 nan 0.000 0.444 228 R N -1.697 118.769 120.500 -0.056 0.000 2.073 228 R HA -0.119 4.224 4.340 0.006 0.000 0.229 228 R C 2.160 178.490 176.300 0.050 0.000 1.120 228 R CA 1.254 57.354 56.100 0.001 0.000 0.967 228 R CB -0.380 29.952 30.300 0.053 0.000 0.862 228 R HN 0.814 nan 8.270 nan 0.000 0.436 229 W N 2.709 123.903 121.300 -0.177 0.000 2.335 229 W HA -0.220 4.443 4.660 0.005 0.000 0.311 229 W C 0.856 177.325 176.519 -0.083 0.000 1.213 229 W CA 1.633 58.879 57.345 -0.166 0.000 1.274 229 W CB -0.279 29.049 29.460 -0.220 0.000 1.148 229 W HN 0.115 nan 8.180 nan 0.000 0.498 230 D N 0.088 120.614 120.400 0.210 0.000 2.149 230 D HA -0.249 4.395 4.640 0.006 0.000 0.198 230 D C 1.908 178.219 176.300 0.019 0.000 0.990 230 D CA 1.862 55.941 54.000 0.132 0.000 0.839 230 D CB -0.636 40.216 40.800 0.088 0.000 0.948 230 D HN 0.216 nan 8.370 nan 0.000 0.460 231 Q N 0.888 120.668 119.800 -0.033 0.000 2.061 231 Q HA -0.083 4.260 4.340 0.006 0.000 0.204 231 Q C 1.953 177.864 176.000 -0.149 0.000 0.984 231 Q CA 2.075 57.831 55.803 -0.079 0.000 0.846 231 Q CB -0.530 28.154 28.738 -0.089 0.000 0.902 231 Q HN 0.200 nan 8.270 nan 0.000 0.421 232 A N 0.251 122.887 122.820 -0.306 0.000 1.902 232 A HA -0.229 4.094 4.320 0.006 0.000 0.217 232 A C 2.066 179.548 177.584 -0.169 0.000 1.181 232 A CA 1.726 53.464 52.037 -0.498 0.000 0.623 232 A CB -0.786 17.633 19.000 -0.967 0.000 0.818 232 A HN 0.617 nan 8.150 nan 0.000 0.443 233 E N -0.784 119.335 120.200 -0.136 0.000 2.051 233 E HA -0.165 4.188 4.350 0.006 0.000 0.192 233 E C 2.024 178.679 176.600 0.092 0.000 0.991 233 E CA 1.695 58.114 56.400 0.031 0.000 0.799 233 E CB -0.194 29.571 29.700 0.107 0.000 0.748 233 E HN 0.538 nan 8.360 nan 0.000 0.449 234 T N 1.329 115.912 114.554 0.048 0.000 2.652 234 T HA -0.169 4.185 4.350 0.006 0.000 0.267 234 T C 1.593 176.313 174.700 0.034 0.000 1.039 234 T CA 1.545 63.670 62.100 0.042 0.000 1.153 234 T CB -0.447 68.431 68.868 0.017 0.000 0.863 234 T HN 0.202 nan 8.240 nan 0.000 0.428 235 N N 0.751 119.451 118.700 0.000 0.000 2.094 235 N HA -0.066 4.677 4.740 0.006 0.000 0.191 235 N C 1.522 176.982 175.510 -0.083 0.000 1.023 235 N CA 1.205 54.218 53.050 -0.061 0.000 0.857 235 N CB -0.637 37.825 38.487 -0.041 0.000 1.013 235 N HN 0.347 nan 8.380 nan 0.000 0.426 236 F N 0.577 120.559 119.950 0.052 0.000 2.293 236 F HA 0.025 4.555 4.527 0.005 0.000 0.297 236 F C 2.639 178.483 175.800 0.075 0.000 1.089 236 F CA 0.583 58.638 58.000 0.092 0.000 1.377 236 F CB -0.487 38.591 39.000 0.131 0.000 1.051 236 F HN -0.030 nan 8.300 nan 0.000 0.511 237 S N 0.012 115.844 115.700 0.220 0.000 2.383 237 S HA -0.199 4.274 4.470 0.006 0.000 0.229 237 S C 2.079 176.737 174.600 0.098 0.000 1.030 237 S CA 1.454 59.742 58.200 0.146 0.000 1.002 237 S CB -0.192 63.074 63.200 0.109 0.000 0.829 237 S HN 0.335 nan 8.310 nan 0.000 0.467 238 K N 0.030 120.469 120.400 0.064 0.000 2.243 238 K HA 0.166 4.489 4.320 0.006 0.000 0.201 238 K C 1.969 178.589 176.600 0.033 0.000 1.051 238 K CA 0.766 57.077 56.287 0.040 0.000 0.970 238 K CB -0.151 32.364 32.500 0.025 0.000 0.755 238 K HN 0.428 nan 8.250 nan 0.000 0.465 239 I N 1.515 122.091 120.570 0.011 0.000 2.202 239 I HA -0.264 3.909 4.170 0.006 0.000 0.242 239 I C 2.571 178.730 176.117 0.070 0.000 1.091 239 I CA 1.196 62.500 61.300 0.007 0.000 1.368 239 I CB -0.135 37.804 38.000 -0.102 0.000 1.058 239 I HN 0.099 nan 8.210 nan 0.000 0.410 240 K N 0.823 121.297 120.400 0.123 0.000 2.063 240 K HA -0.303 4.021 4.320 0.006 0.000 0.208 240 K C 1.800 178.434 176.600 0.057 0.000 1.048 240 K CA 2.365 58.722 56.287 0.117 0.000 0.928 240 K CB -0.179 32.409 32.500 0.147 0.000 0.713 240 K HN 0.229 nan 8.250 nan 0.000 0.442 241 D N -0.235 120.189 120.400 0.039 0.000 2.117 241 D HA -0.131 4.512 4.640 0.006 0.000 0.197 241 D C 1.656 177.918 176.300 -0.064 0.000 0.987 241 D CA 1.460 55.459 54.000 -0.003 0.000 0.829 241 D CB -0.024 40.777 40.800 0.003 0.000 0.961 241 D HN 0.325 nan 8.370 nan 0.000 0.460 242 A N 0.211 122.988 122.820 -0.071 0.000 1.877 242 A HA -0.130 4.193 4.320 0.006 0.000 0.216 242 A C 2.437 179.930 177.584 -0.151 0.000 1.186 242 A CA 1.458 53.380 52.037 -0.191 0.000 0.620 242 A CB -0.917 18.037 19.000 -0.077 0.000 0.822 242 A HN 0.383 nan 8.150 nan 0.000 0.443 243 I N -0.143 120.407 120.570 -0.034 0.000 2.208 243 I HA -0.257 3.917 4.170 0.006 0.000 0.245 243 I C 1.853 177.964 176.117 -0.010 0.000 1.097 243 I CA 1.628 62.935 61.300 0.011 0.000 1.363 243 I CB -0.359 37.678 38.000 0.063 0.000 1.051 243 I HN 0.269 nan 8.210 nan 0.000 0.413 244 D N 0.450 120.840 120.400 -0.017 0.000 2.120 244 D HA -0.069 4.574 4.640 0.006 0.000 0.202 244 D C 1.256 177.528 176.300 -0.046 0.000 0.972 244 D CA 1.323 55.313 54.000 -0.015 0.000 0.837 244 D CB -0.199 40.602 40.800 0.001 0.000 0.989 244 D HN 0.447 nan 8.370 nan 0.000 0.469 245 N N -1.013 117.636 118.700 -0.085 0.000 2.118 245 N HA 0.069 4.813 4.740 0.006 0.000 0.226 245 N C -0.206 175.205 175.510 -0.165 0.000 1.305 245 N CA -0.211 52.781 53.050 -0.097 0.000 0.890 245 N CB 1.281 39.728 38.487 -0.065 0.000 1.118 245 N HN -0.190 nan 8.380 nan 0.000 0.511 246 K N 1.502 121.738 120.400 -0.274 0.000 2.208 246 K HA 0.414 4.737 4.320 0.006 0.000 0.247 246 K C -2.756 173.609 176.600 -0.392 0.000 0.953 246 K CA -2.124 53.885 56.287 -0.464 0.000 0.837 246 K CB 1.542 33.432 32.500 -1.016 0.000 1.131 246 K HN -0.152 nan 8.250 nan 0.000 0.431 247 P HA 0.150 nan 4.420 nan 0.000 0.273 247 P C -0.640 176.534 177.300 -0.210 0.000 1.319 247 P CA -0.501 62.485 63.100 -0.190 0.000 0.885 247 P CB 0.310 31.954 31.700 -0.093 0.000 1.015 248 L N 4.013 125.087 121.223 -0.249 0.000 2.334 248 L HA 0.490 4.834 4.340 0.006 0.000 0.277 248 L C 0.914 177.531 176.870 -0.421 0.000 1.075 248 L CA 0.503 55.138 54.840 -0.342 0.000 0.804 248 L CB 1.012 42.875 42.059 -0.327 0.000 1.174 248 L HN 0.266 nan 8.230 nan 0.000 0.438 249 T N 3.107 117.322 114.554 -0.565 0.000 2.879 249 T HA 0.584 4.937 4.350 0.006 0.000 0.290 249 T C -0.829 173.436 174.700 -0.726 0.000 0.993 249 T CA -0.235 61.553 62.100 -0.520 0.000 0.975 249 T CB 0.568 69.240 68.868 -0.328 0.000 0.981 249 T HN 0.042 nan 8.240 nan 0.000 0.439 250 F N 2.254 122.021 119.950 -0.305 0.000 2.458 250 F HA 0.473 5.003 4.527 0.005 0.000 0.336 250 F C 0.500 176.240 175.800 -0.100 0.000 1.114 250 F CA -0.992 56.887 58.000 -0.203 0.000 0.987 250 F CB 1.372 40.305 39.000 -0.112 0.000 1.130 250 F HN 0.422 nan 8.300 nan 0.000 0.458 251 D N 2.199 122.579 120.400 -0.033 0.000 2.375 251 D HA 0.289 4.933 4.640 0.006 0.000 0.247 251 D C -0.507 175.855 176.300 0.103 0.000 1.061 251 D CA -0.343 53.636 54.000 -0.035 0.000 0.834 251 D CB 2.024 42.631 40.800 -0.321 0.000 1.247 251 D HN 0.628 nan 8.370 nan 0.000 0.489 252 c N 2.262 120.971 118.600 0.181 0.000 2.884 252 c HA 0.076 4.650 4.570 0.006 0.000 0.287 252 c C 2.214 176.429 174.090 0.208 0.000 1.310 252 c CA 0.002 56.484 56.329 0.255 0.000 1.725 252 c CB -1.496 41.164 42.510 0.249 0.000 2.060 252 c HN 0.656 nan 8.230 nan 0.000 0.618 253 S N -0.881 114.932 115.700 0.189 0.000 2.461 253 S HA -0.076 4.397 4.470 0.006 0.000 0.228 253 S C 0.855 175.568 174.600 0.188 0.000 1.005 253 S CA 0.146 58.449 58.200 0.172 0.000 0.942 253 S CB -0.571 62.735 63.200 0.177 0.000 0.776 253 S HN 0.642 nan 8.310 nan 0.000 0.514 254 c N 3.802 122.542 118.600 0.234 0.000 2.638 254 c HA 0.323 4.896 4.570 0.006 0.000 0.410 254 c C 1.102 175.282 174.090 0.150 0.000 1.404 254 c CA -0.293 56.177 56.329 0.235 0.000 1.651 254 c CB -0.647 42.046 42.510 0.305 0.000 2.495 254 c HN 0.381 nan 8.230 nan 0.000 0.606 255 K N 4.303 124.751 120.400 0.079 0.000 2.455 255 K HA 0.163 4.486 4.320 0.006 0.000 0.206 255 K C 0.552 177.111 176.600 -0.068 0.000 1.027 255 K CA 0.088 56.390 56.287 0.025 0.000 1.113 255 K CB 0.159 32.673 32.500 0.024 0.000 0.850 255 K HN 0.741 nan 8.250 nan 0.000 0.503 256 Q N 0.374 120.072 119.800 -0.171 0.000 2.312 256 Q HA 0.107 4.450 4.340 0.006 0.000 0.236 256 Q C 1.228 176.946 176.000 -0.470 0.000 0.965 256 Q CA 0.031 55.580 55.803 -0.424 0.000 0.894 256 Q CB 1.092 29.327 28.738 -0.838 0.000 1.225 256 Q HN 0.126 nan 8.270 nan 0.000 0.478 257 S N 0.046 115.486 115.700 -0.432 0.000 2.474 257 S HA -0.092 4.381 4.470 0.006 0.000 0.235 257 S C 0.817 175.278 174.600 -0.231 0.000 0.997 257 S CA 0.536 58.585 58.200 -0.251 0.000 0.949 257 S CB -0.515 62.602 63.200 -0.139 0.000 0.766 257 S HN 0.531 nan 8.310 nan 0.000 0.517 258 Y N -0.988 119.277 120.300 -0.059 0.000 2.314 258 Y HA 0.662 5.216 4.550 0.006 0.000 0.359 258 Y C 1.258 177.100 175.900 -0.096 0.000 1.360 258 Y CA -1.842 56.215 58.100 -0.073 0.000 1.697 258 Y CB -0.483 37.982 38.460 0.008 0.000 1.630 258 Y HN -0.098 nan 8.280 nan 0.000 0.583 259 F N 0.224 120.321 119.950 0.244 0.000 2.147 259 F HA 0.407 4.937 4.527 0.005 0.000 0.291 259 F C 1.101 176.980 175.800 0.132 0.000 1.093 259 F CA 1.417 59.491 58.000 0.123 0.000 1.263 259 F CB -0.180 38.825 39.000 0.008 0.000 1.036 259 F HN 0.675 nan 8.300 nan 0.000 0.481 260 A N -1.629 121.413 122.820 0.369 0.000 2.586 260 A HA 0.584 4.907 4.320 0.006 0.000 0.291 260 A C -2.032 175.689 177.584 0.228 0.000 1.062 260 A CA -0.596 51.561 52.037 0.200 0.000 0.666 260 A CB 0.473 19.502 19.000 0.047 0.000 1.281 260 A HN 0.277 nan 8.150 nan 0.000 0.421 261 Y N -1.378 118.966 120.300 0.073 0.000 2.615 261 Y HA 0.859 5.413 4.550 0.006 0.000 0.341 261 Y C -0.587 175.283 175.900 -0.049 0.000 1.089 261 Y CA -0.940 57.115 58.100 -0.076 0.000 1.049 261 Y CB 1.307 39.648 38.460 -0.198 0.000 1.296 261 Y HN 1.635 nan 8.280 nan 0.000 0.470 262 V N -1.313 118.578 119.914 -0.039 0.000 3.159 262 V HA 0.623 4.746 4.120 0.006 0.000 0.308 262 V C -2.092 173.872 176.094 -0.217 0.000 1.190 262 V CA -1.387 60.864 62.300 -0.082 0.000 1.037 262 V CB 2.026 33.665 31.823 -0.306 0.000 1.060 262 V HN 0.821 nan 8.190 nan 0.000 0.437 263 Y N 2.458 122.889 120.300 0.219 0.000 2.342 263 Y HA 0.558 5.112 4.550 0.006 0.000 0.338 263 Y C -1.547 174.454 175.900 0.168 0.000 0.965 263 Y CA -2.239 55.943 58.100 0.137 0.000 1.159 263 Y CB 1.813 40.359 38.460 0.144 0.000 1.157 263 Y HN 0.486 nan 8.280 nan 0.000 0.486 264 P HA -0.205 nan 4.420 nan 0.000 0.218 264 P C 0.374 177.827 177.300 0.256 0.000 1.146 264 P CA 1.623 64.812 63.100 0.148 0.000 0.813 264 P CB 0.500 32.221 31.700 0.034 0.000 0.778 265 D N -1.302 119.208 120.400 0.183 0.000 2.463 265 D HA 0.077 4.720 4.640 0.006 0.000 0.224 265 D C 0.170 176.497 176.300 0.044 0.000 1.174 265 D CA 0.054 54.105 54.000 0.084 0.000 0.829 265 D CB -0.067 40.753 40.800 0.033 0.000 0.993 265 D HN 0.121 nan 8.370 nan 0.000 0.497 266 Q N 1.301 121.179 119.800 0.130 0.000 2.965 266 Q HA 0.255 4.598 4.340 0.006 0.000 0.288 266 Q C -2.462 173.422 176.000 -0.193 0.000 0.974 266 Q CA -1.679 54.140 55.803 0.028 0.000 0.849 266 Q CB 1.784 30.619 28.738 0.162 0.000 1.280 266 Q HN 0.177 nan 8.270 nan 0.000 0.441 267 P HA 0.007 nan 4.420 nan 0.000 0.277 267 P C -0.979 175.793 177.300 -0.879 0.000 1.240 267 P CA -0.180 61.977 63.100 -1.573 0.000 0.798 267 P CB 0.682 31.175 31.700 -2.012 0.000 0.979 268 Y N 0.645 120.588 120.300 -0.594 0.000 2.726 268 Y HA 0.363 4.916 4.550 0.006 0.000 0.367 268 Y C 0.982 176.582 175.900 -0.499 0.000 1.038 268 Y CA -0.380 57.200 58.100 -0.866 0.000 1.174 268 Y CB 0.713 38.845 38.460 -0.548 0.000 1.265 268 Y HN 0.173 nan 8.280 nan 0.000 0.622 269 K N 1.543 121.830 120.400 -0.188 0.000 2.293 269 K HA 0.636 4.959 4.320 0.006 0.000 0.267 269 K C -1.299 175.278 176.600 -0.039 0.000 1.010 269 K CA -0.518 55.671 56.287 -0.164 0.000 0.875 269 K CB 0.876 33.278 32.500 -0.163 0.000 1.106 269 K HN 0.180 nan 8.250 nan 0.000 0.450 270 V N 5.752 125.476 119.914 -0.316 0.000 2.384 270 V HA 0.268 4.392 4.120 0.006 0.000 0.287 270 V C -0.989 174.901 176.094 -0.339 0.000 1.020 270 V CA -0.816 61.364 62.300 -0.201 0.000 0.850 270 V CB 0.713 32.466 31.823 -0.116 0.000 0.987 270 V HN 0.631 nan 8.190 nan 0.000 0.436 271 Y N 5.286 125.369 120.300 -0.363 0.000 2.383 271 Y HA 0.543 5.096 4.550 0.006 0.000 0.344 271 Y C 0.224 175.906 175.900 -0.364 0.000 0.986 271 Y CA -0.472 57.332 58.100 -0.492 0.000 1.175 271 Y CB 0.887 38.598 38.460 -1.249 0.000 1.152 271 Y HN 0.468 nan 8.280 nan 0.000 0.511 272 L N 3.787 124.941 121.223 -0.116 0.000 2.334 272 L HA 0.537 4.881 4.340 0.006 0.000 0.277 272 L C -0.259 176.627 176.870 0.027 0.000 1.075 272 L CA -0.322 54.391 54.840 -0.211 0.000 0.804 272 L CB 0.729 42.462 42.059 -0.543 0.000 1.174 272 L HN 0.685 nan 8.230 nan 0.000 0.438 273 c N 0.610 119.234 118.600 0.040 0.000 2.967 273 c HA 0.307 4.881 4.570 0.006 0.000 0.372 273 c C 1.768 175.937 174.090 0.131 0.000 1.455 273 c CA -0.877 55.528 56.329 0.127 0.000 1.638 273 c CB 1.873 44.453 42.510 0.117 0.000 2.096 273 c HN 0.850 nan 8.230 nan 0.000 0.466 274 K N 0.579 121.034 120.400 0.093 0.000 2.074 274 K HA -0.141 4.183 4.320 0.006 0.000 0.209 274 K C 1.928 178.531 176.600 0.004 0.000 1.048 274 K CA 1.853 58.209 56.287 0.116 0.000 0.926 274 K CB -0.276 32.226 32.500 0.004 0.000 0.713 274 K HN 0.488 nan 8.250 nan 0.000 0.444 275 S N 0.209 115.782 115.700 -0.211 0.000 2.515 275 S HA -0.057 4.416 4.470 0.006 0.000 0.231 275 S C 1.351 175.683 174.600 -0.446 0.000 0.987 275 S CA 0.428 58.303 58.200 -0.543 0.000 0.936 275 S CB -0.198 62.258 63.200 -1.240 0.000 0.766 275 S HN 0.275 nan 8.310 nan 0.000 0.528 276 F N 0.831 120.569 119.950 -0.352 0.000 2.113 276 F HA -0.038 4.492 4.527 0.005 0.000 0.297 276 F C 1.479 177.068 175.800 -0.352 0.000 1.103 276 F CA 1.212 59.010 58.000 -0.337 0.000 1.248 276 F CB -0.326 38.333 39.000 -0.568 0.000 0.999 276 F HN 0.259 nan 8.300 nan 0.000 0.475 277 W N -0.033 121.300 121.300 0.054 0.000 2.519 277 W HA -0.053 4.610 4.660 0.006 0.000 0.266 277 W C 2.235 178.689 176.519 -0.107 0.000 1.253 277 W CA 1.111 58.433 57.345 -0.038 0.000 1.274 277 W CB -0.768 28.719 29.460 0.045 0.000 1.114 277 W HN -0.167 nan 8.180 nan 0.000 0.596 278 T N -0.369 114.213 114.554 0.047 0.000 3.043 278 T HA 0.206 4.560 4.350 0.006 0.000 0.263 278 T C 1.068 175.732 174.700 -0.061 0.000 1.094 278 T CA 0.494 62.584 62.100 -0.017 0.000 1.127 278 T CB -0.366 68.467 68.868 -0.058 0.000 0.905 278 T HN 0.021 nan 8.240 nan 0.000 0.490 279 A N 3.398 126.147 122.820 -0.117 0.000 2.388 279 A HA 0.500 4.824 4.320 0.006 0.000 0.257 279 A C -2.105 175.407 177.584 -0.120 0.000 1.095 279 A CA -1.513 50.479 52.037 -0.076 0.000 0.791 279 A CB 0.080 19.076 19.000 -0.007 0.000 1.029 279 A HN 0.121 nan 8.150 nan 0.000 0.489 280 P HA 0.078 nan 4.420 nan 0.000 0.271 280 P C 1.108 178.340 177.300 -0.113 0.000 1.233 280 P CA -0.318 62.742 63.100 -0.067 0.000 0.789 280 P CB 0.422 32.104 31.700 -0.030 0.000 0.951 281 V N 0.244 120.100 119.914 -0.097 0.000 2.255 281 V HA -0.150 3.973 4.120 0.006 0.000 0.247 281 V C 1.483 177.531 176.094 -0.076 0.000 1.051 281 V CA 2.644 64.882 62.300 -0.104 0.000 1.018 281 V CB -1.578 30.211 31.823 -0.057 0.000 0.641 281 V HN 0.784 nan 8.190 nan 0.000 0.445 282 T N -3.044 111.483 114.554 -0.044 0.000 2.888 282 T HA 0.745 5.098 4.350 0.006 0.000 0.288 282 T C 0.091 174.780 174.700 -0.019 0.000 1.063 282 T CA -0.091 61.993 62.100 -0.027 0.000 1.010 282 T CB 1.990 70.848 68.868 -0.017 0.000 1.214 282 T HN 1.284 nan 8.240 nan 0.000 0.533 283 G N 0.535 109.327 108.800 -0.013 0.000 2.548 283 G HA2 0.082 4.046 3.960 0.006 0.000 0.208 283 G HA3 0.082 4.046 3.960 0.006 0.000 0.208 283 G C -0.116 174.786 174.900 0.004 0.000 1.308 283 G CA -0.300 44.797 45.100 -0.006 0.000 0.924 283 G HN 1.429 nan 8.290 nan 0.000 0.540 284 S N 0.536 116.242 115.700 0.009 0.000 2.533 284 S HA 0.396 4.870 4.470 0.006 0.000 0.282 284 S C 0.772 175.404 174.600 0.052 0.000 1.304 284 S CA 1.182 59.396 58.200 0.023 0.000 1.063 284 S CB -0.017 63.178 63.200 -0.009 0.000 0.881 284 S HN 1.156 nan 8.310 nan 0.000 0.493 285 D N 2.346 122.801 120.400 0.092 0.000 2.704 285 D HA -0.141 4.502 4.640 0.006 0.000 0.232 285 D C 0.370 176.692 176.300 0.036 0.000 1.183 285 D CA 1.302 55.306 54.000 0.006 0.000 0.647 285 D CB -1.537 39.273 40.800 0.016 0.000 1.013 285 D HN 0.651 nan 8.370 nan 0.000 0.415 286 S N -1.121 114.581 115.700 0.004 0.000 2.671 286 S HA 0.398 4.872 4.470 0.006 0.000 0.272 286 S C 1.435 176.008 174.600 -0.045 0.000 1.174 286 S CA -0.680 57.510 58.200 -0.016 0.000 1.004 286 S CB 1.810 64.993 63.200 -0.028 0.000 1.077 286 S HN 0.225 nan 8.310 nan 0.000 0.553 287 R N -0.067 120.331 120.500 -0.170 0.000 2.090 287 R HA 0.020 4.363 4.340 0.006 0.000 0.228 287 R C 2.569 178.890 176.300 0.034 0.000 1.110 287 R CA 1.155 57.082 56.100 -0.287 0.000 0.973 287 R CB -0.939 28.940 30.300 -0.703 0.000 0.869 287 R HN 0.773 nan 8.270 nan 0.000 0.440 288 A N 0.765 123.583 122.820 -0.003 0.000 1.877 288 A HA -0.072 4.252 4.320 0.006 0.000 0.216 288 A C 2.368 179.986 177.584 0.056 0.000 1.186 288 A CA 1.742 53.804 52.037 0.040 0.000 0.620 288 A CB -1.088 17.922 19.000 0.017 0.000 0.822 288 A HN 0.449 nan 8.150 nan 0.000 0.443 289 G N -1.360 107.452 108.800 0.020 0.000 2.422 289 G HA2 -0.084 3.880 3.960 0.006 0.000 0.218 289 G HA3 -0.084 3.880 3.960 0.006 0.000 0.218 289 G C 1.524 176.416 174.900 -0.012 0.000 1.140 289 G CA 1.560 46.655 45.100 -0.008 0.000 0.775 289 G HN 0.423 nan 8.290 nan 0.000 0.545 290 T N 1.604 116.164 114.554 0.010 0.000 2.684 290 T HA -0.110 4.243 4.350 0.006 0.000 0.267 290 T C 2.362 177.121 174.700 0.099 0.000 1.036 290 T CA 1.126 63.242 62.100 0.027 0.000 1.148 290 T CB -0.194 68.798 68.868 0.207 0.000 0.863 290 T HN 0.277 nan 8.240 nan 0.000 0.436 291 I N 0.795 121.458 120.570 0.155 0.000 2.208 291 I HA -0.169 4.005 4.170 0.006 0.000 0.245 291 I C 2.461 178.651 176.117 0.121 0.000 1.097 291 I CA 0.932 62.336 61.300 0.173 0.000 1.363 291 I CB -0.568 37.553 38.000 0.202 0.000 1.051 291 I HN 0.110 nan 8.210 nan 0.000 0.413 292 V N 0.583 120.548 119.914 0.084 0.000 2.261 292 V HA -0.351 3.773 4.120 0.006 0.000 0.246 292 V C 2.482 178.541 176.094 -0.058 0.000 1.047 292 V CA 2.469 64.789 62.300 0.034 0.000 1.015 292 V CB -0.962 30.905 31.823 0.074 0.000 0.642 292 V HN 0.515 nan 8.190 nan 0.000 0.446 293 H N 0.506 119.471 119.070 -0.174 0.000 2.265 293 H HA -0.231 4.328 4.556 0.005 0.000 0.295 293 H C 2.180 177.310 175.328 -0.330 0.000 1.084 293 H CA 2.407 58.285 56.048 -0.283 0.000 1.261 293 H CB -0.203 29.408 29.762 -0.252 0.000 1.360 293 H HN 0.373 nan 8.280 nan 0.000 0.487 294 A N 0.689 123.580 122.820 0.118 0.000 1.877 294 A HA -0.138 4.185 4.320 0.006 0.000 0.216 294 A C 2.590 180.056 177.584 -0.196 0.000 1.186 294 A CA 1.686 53.753 52.037 0.051 0.000 0.620 294 A CB -0.951 18.086 19.000 0.062 0.000 0.822 294 A HN 0.501 nan 8.150 nan 0.000 0.443 295 L N 0.501 121.682 121.223 -0.069 0.000 2.083 295 L HA -0.204 4.140 4.340 0.006 0.000 0.209 295 L C 3.023 179.854 176.870 -0.065 0.000 1.083 295 L CA 1.586 56.464 54.840 0.063 0.000 0.752 295 L CB -0.515 41.630 42.059 0.144 0.000 0.899 295 L HN 0.637 nan 8.230 nan 0.000 0.433 296 S N -1.460 114.075 115.700 -0.274 0.000 2.400 296 S HA -0.255 4.218 4.470 0.006 0.000 0.232 296 S C 1.958 176.318 174.600 -0.400 0.000 1.025 296 S CA 1.066 59.009 58.200 -0.430 0.000 0.993 296 S CB -0.611 62.165 63.200 -0.705 0.000 0.808 296 S HN 0.456 nan 8.310 nan 0.000 0.478 297 H N 0.708 119.545 119.070 -0.388 0.000 2.421 297 H HA 0.166 4.725 4.556 0.005 0.000 0.298 297 H C 0.005 175.169 175.328 -0.274 0.000 1.087 297 H CA 0.498 56.321 56.048 -0.375 0.000 1.330 297 H CB -0.647 28.848 29.762 -0.446 0.000 1.388 297 H HN 0.444 nan 8.280 nan 0.000 0.526 298 F N 1.613 121.574 119.950 0.019 0.000 2.578 298 F HA -0.031 4.500 4.527 0.007 0.000 0.376 298 F C 1.699 177.464 175.800 -0.058 0.000 1.085 298 F CA 0.126 58.102 58.000 -0.039 0.000 1.260 298 F CB 0.053 38.995 39.000 -0.097 0.000 1.095 298 F HN 0.051 nan 8.300 nan 0.000 0.573 299 N N 1.204 119.985 118.700 0.135 0.000 2.348 299 N HA -0.140 4.603 4.740 0.006 0.000 0.185 299 N C 1.647 177.175 175.510 0.031 0.000 1.019 299 N CA 0.417 53.496 53.050 0.049 0.000 0.880 299 N CB 0.057 38.561 38.487 0.029 0.000 0.965 299 N HN 0.485 nan 8.380 nan 0.000 0.437 300 V N -0.255 119.681 119.914 0.036 0.000 3.506 300 V HA 0.034 4.157 4.120 0.006 0.000 0.263 300 V C 1.358 177.497 176.094 0.075 0.000 1.203 300 V CA 0.472 62.782 62.300 0.016 0.000 1.133 300 V CB 0.245 32.025 31.823 -0.071 0.000 0.802 300 V HN 0.031 nan 8.190 nan 0.000 0.459 301 V N 0.076 120.059 119.914 0.114 0.000 2.597 301 V HA 0.338 4.461 4.120 0.006 0.000 0.220 301 V C 2.110 178.204 176.094 -0.001 0.000 1.134 301 V CA 1.328 63.688 62.300 0.099 0.000 1.159 301 V CB -0.198 31.724 31.823 0.165 0.000 0.788 301 V HN 0.420 nan 8.190 nan 0.000 0.502 302 A N -1.330 121.450 122.820 -0.067 0.000 2.390 302 A HA 0.503 4.826 4.320 0.006 0.000 0.225 302 A C 1.676 179.183 177.584 -0.128 0.000 1.232 302 A CA 0.923 52.873 52.037 -0.144 0.000 0.964 302 A CB 0.523 19.336 19.000 -0.311 0.000 1.064 302 A HN 1.536 nan 8.150 nan 0.000 0.525 303 G N 1.183 109.931 108.800 -0.086 0.000 2.203 303 G HA2 -0.252 3.712 3.960 0.006 0.000 0.263 303 G HA3 -0.252 3.712 3.960 0.006 0.000 0.263 303 G C 0.504 175.358 174.900 -0.077 0.000 1.012 303 G CA 1.021 46.088 45.100 -0.055 0.000 0.749 303 G HN 1.538 nan 8.290 nan 0.000 0.512 304 T N -1.363 113.095 114.554 -0.161 0.000 2.900 304 T HA 0.491 4.844 4.350 0.006 0.000 0.307 304 T C 0.151 174.850 174.700 -0.003 0.000 1.065 304 T CA 0.148 62.140 62.100 -0.179 0.000 1.105 304 T CB 1.900 70.504 68.868 -0.441 0.000 0.979 304 T HN 0.243 nan 8.240 nan 0.000 0.544 305 D N 0.862 121.254 120.400 -0.014 0.000 2.487 305 D HA 0.307 4.950 4.640 0.006 0.000 0.262 305 D C -0.733 175.605 176.300 0.062 0.000 1.130 305 D CA -0.570 53.451 54.000 0.035 0.000 1.038 305 D CB 0.829 41.613 40.800 -0.026 0.000 1.142 305 D HN 0.575 nan 8.370 nan 0.000 0.575 306 D N 0.701 121.111 120.400 0.016 0.000 2.479 306 D HA 0.241 4.885 4.640 0.006 0.000 0.247 306 D C 0.815 176.959 176.300 -0.261 0.000 1.119 306 D CA -0.170 53.765 54.000 -0.108 0.000 0.922 306 D CB 1.010 41.818 40.800 0.014 0.000 1.014 306 D HN 0.185 nan 8.370 nan 0.000 0.510 307 L N 0.156 121.233 121.223 -0.243 0.000 2.221 307 L HA 0.312 4.655 4.340 0.006 0.000 0.202 307 L C 1.367 178.091 176.870 -0.244 0.000 1.074 307 L CA 0.259 54.987 54.840 -0.186 0.000 0.795 307 L CB 0.241 42.240 42.059 -0.099 0.000 0.960 307 L HN 0.235 nan 8.230 nan 0.000 0.458 308 G N -1.777 106.838 108.800 -0.309 0.000 2.706 308 G HA2 0.560 4.523 3.960 0.006 0.000 0.297 308 G HA3 0.560 4.523 3.960 0.006 0.000 0.297 308 G C -2.089 172.636 174.900 -0.292 0.000 1.403 308 G CA -0.276 44.672 45.100 -0.253 0.000 0.954 308 G HN -0.218 nan 8.290 nan 0.000 0.500 309 Y N 0.173 120.527 120.300 0.090 0.000 2.429 309 Y HA 0.729 5.281 4.550 0.005 0.000 0.342 309 Y C 0.780 176.762 175.900 0.137 0.000 1.004 309 Y CA -0.044 58.120 58.100 0.107 0.000 1.075 309 Y CB 2.285 40.792 38.460 0.080 0.000 1.214 309 Y HN 1.382 nan 8.280 nan 0.000 0.455 310 G N 1.907 110.937 108.800 0.384 0.000 2.662 310 G HA2 -0.170 3.794 3.960 0.006 0.000 0.686 310 G HA3 -0.170 3.794 3.960 0.006 0.000 0.686 310 G C 0.014 175.045 174.900 0.218 0.000 1.271 310 G CA -0.579 44.687 45.100 0.276 0.000 0.816 310 G HN 0.598 nan 8.290 nan 0.000 0.608 311 Q N 0.015 119.767 119.800 -0.080 0.000 2.083 311 Q HA 0.083 4.426 4.340 0.006 0.000 0.198 311 Q C 3.157 179.210 176.000 0.088 0.000 0.969 311 Q CA 1.846 57.545 55.803 -0.174 0.000 0.838 311 Q CB -0.115 28.421 28.738 -0.337 0.000 0.900 311 Q HN 1.013 nan 8.270 nan 0.000 0.436 312 A N 1.690 124.538 122.820 0.047 0.000 1.877 312 A HA -0.203 4.121 4.320 0.006 0.000 0.216 312 A C 1.808 179.432 177.584 0.066 0.000 1.186 312 A CA 1.501 53.563 52.037 0.043 0.000 0.620 312 A CB -0.484 18.533 19.000 0.028 0.000 0.822 312 A HN 0.267 nan 8.150 nan 0.000 0.443 313 N N 0.255 119.009 118.700 0.091 0.000 2.244 313 N HA -0.071 4.672 4.740 0.006 0.000 0.183 313 N C 1.794 177.371 175.510 0.112 0.000 1.016 313 N CA 1.398 54.502 53.050 0.090 0.000 0.866 313 N CB -0.431 38.115 38.487 0.098 0.000 0.980 313 N HN 0.485 nan 8.380 nan 0.000 0.430 314 A N 1.100 124.037 122.820 0.194 0.000 1.929 314 A HA -0.017 4.306 4.320 0.006 0.000 0.216 314 A C 2.267 179.990 177.584 0.231 0.000 1.176 314 A CA 0.747 52.943 52.037 0.264 0.000 0.628 314 A CB -0.204 19.084 19.000 0.480 0.000 0.816 314 A HN 0.174 nan 8.150 nan 0.000 0.444 315 R N -0.426 120.177 120.500 0.172 0.000 2.066 315 R HA -0.155 4.188 4.340 0.006 0.000 0.232 315 R C 2.228 178.514 176.300 -0.023 0.000 1.131 315 R CA 1.567 57.651 56.100 -0.026 0.000 0.955 315 R CB -0.443 29.777 30.300 -0.133 0.000 0.851 315 R HN 0.674 nan 8.270 nan 0.000 0.432 316 N N 1.030 119.735 118.700 0.007 0.000 2.149 316 N HA -0.200 4.544 4.740 0.006 0.000 0.188 316 N C 1.635 177.151 175.510 0.010 0.000 1.019 316 N CA 1.065 54.117 53.050 0.004 0.000 0.857 316 N CB -0.137 38.358 38.487 0.014 0.000 0.997 316 N HN 0.088 nan 8.380 nan 0.000 0.426 317 L N 0.142 121.380 121.223 0.026 0.000 2.093 317 L HA 0.148 4.492 4.340 0.006 0.000 0.208 317 L C 2.173 179.055 176.870 0.020 0.000 1.085 317 L CA 1.772 56.626 54.840 0.024 0.000 0.755 317 L CB -1.087 40.991 42.059 0.032 0.000 0.904 317 L HN 0.275 nan 8.230 nan 0.000 0.435 318 A N -0.571 122.256 122.820 0.012 0.000 1.898 318 A HA -0.219 4.104 4.320 0.006 0.000 0.216 318 A C 2.297 179.876 177.584 -0.007 0.000 1.181 318 A CA 1.858 53.890 52.037 -0.008 0.000 0.620 318 A CB -0.450 18.512 19.000 -0.064 0.000 0.819 318 A HN 0.482 nan 8.150 nan 0.000 0.442 319 K N -1.452 118.938 120.400 -0.018 0.000 2.009 319 K HA -0.143 4.180 4.320 0.006 0.000 0.210 319 K C 2.247 178.852 176.600 0.009 0.000 1.049 319 K CA 1.917 58.199 56.287 -0.009 0.000 0.929 319 K CB -0.393 32.096 32.500 -0.018 0.000 0.714 319 K HN 0.480 nan 8.250 nan 0.000 0.440 320 T N -0.555 114.004 114.554 0.009 0.000 3.031 320 T HA -0.052 4.302 4.350 0.006 0.000 0.254 320 T C 0.055 174.766 174.700 0.018 0.000 1.060 320 T CA 0.656 62.764 62.100 0.013 0.000 1.135 320 T CB 0.220 69.094 68.868 0.010 0.000 0.896 320 T HN 0.009 nan 8.240 nan 0.000 0.472 321 D N 0.788 121.200 120.400 0.020 0.000 2.552 321 D HA 0.290 4.934 4.640 0.006 0.000 0.285 321 D C -1.907 174.412 176.300 0.031 0.000 1.206 321 D CA -1.821 52.192 54.000 0.022 0.000 0.826 321 D CB 1.574 42.384 40.800 0.016 0.000 1.179 321 D HN 0.147 nan 8.370 nan 0.000 0.508 322 P HA -0.176 nan 4.420 nan 0.000 0.216 322 P C 1.616 178.947 177.300 0.053 0.000 1.153 322 P CA 0.585 63.718 63.100 0.055 0.000 0.858 322 P CB 0.537 32.279 31.700 0.071 0.000 0.789 323 V N 0.238 120.173 119.914 0.034 0.000 2.427 323 V HA -0.193 3.930 4.120 0.006 0.000 0.248 323 V C 2.334 178.442 176.094 0.024 0.000 1.051 323 V CA 1.860 64.172 62.300 0.020 0.000 1.048 323 V CB -0.988 30.841 31.823 0.010 0.000 0.666 323 V HN 0.012 nan 8.190 nan 0.000 0.456 324 K N -0.032 120.384 120.400 0.026 0.000 2.097 324 K HA -0.013 4.310 4.320 0.006 0.000 0.205 324 K C 2.297 178.925 176.600 0.047 0.000 1.050 324 K CA 1.259 57.560 56.287 0.024 0.000 0.938 324 K CB -0.385 32.122 32.500 0.012 0.000 0.718 324 K HN 0.596 nan 8.250 nan 0.000 0.442 325 A N 1.429 124.290 122.820 0.069 0.000 1.877 325 A HA -0.130 4.194 4.320 0.006 0.000 0.216 325 A C 1.920 179.633 177.584 0.216 0.000 1.186 325 A CA 1.236 53.342 52.037 0.115 0.000 0.620 325 A CB -0.624 18.441 19.000 0.109 0.000 0.822 325 A HN 0.192 nan 8.150 nan 0.000 0.443 326 L N -0.523 120.799 121.223 0.166 0.000 2.721 326 L HA -0.040 4.304 4.340 0.006 0.000 0.241 326 L C 1.249 178.207 176.870 0.147 0.000 1.168 326 L CA 0.797 55.655 54.840 0.031 0.000 0.866 326 L CB -0.435 41.545 42.059 -0.130 0.000 0.996 326 L HN 0.411 nan 8.230 nan 0.000 0.451 327 N N -0.867 117.922 118.700 0.148 0.000 2.307 327 N HA 0.058 4.801 4.740 0.006 0.000 0.248 327 N C -0.509 175.018 175.510 0.028 0.000 1.322 327 N CA -0.158 52.939 53.050 0.077 0.000 0.861 327 N CB 0.325 38.817 38.487 0.009 0.000 1.303 327 N HN 0.035 nan 8.380 nan 0.000 0.498 328 N N -0.284 118.471 118.700 0.093 0.000 2.392 328 N HA 0.502 5.246 4.740 0.006 0.000 0.283 328 N C 0.789 176.265 175.510 -0.058 0.000 1.003 328 N CA -0.154 52.883 53.050 -0.021 0.000 0.892 328 N CB 1.539 40.013 38.487 -0.021 0.000 1.193 328 N HN 0.095 nan 8.380 nan 0.000 0.487 329 A N 2.907 125.508 122.820 -0.366 0.000 1.865 329 A HA -0.174 4.149 4.320 0.006 0.000 0.217 329 A C 1.549 178.821 177.584 -0.519 0.000 1.191 329 A CA 1.675 53.259 52.037 -0.754 0.000 0.623 329 A CB -0.591 17.411 19.000 -1.663 0.000 0.826 329 A HN 0.776 nan 8.150 nan 0.000 0.444 330 D N 0.012 120.204 120.400 -0.346 0.000 2.123 330 D HA -0.139 4.504 4.640 0.006 0.000 0.196 330 D C 1.811 177.785 176.300 -0.544 0.000 0.992 330 D CA 1.077 54.837 54.000 -0.400 0.000 0.833 330 D CB -0.454 40.239 40.800 -0.180 0.000 0.954 330 D HN 0.476 nan 8.370 nan 0.000 0.455 331 N N -0.078 118.497 118.700 -0.208 0.000 2.094 331 N HA -0.175 4.569 4.740 0.006 0.000 0.191 331 N C 1.647 176.952 175.510 -0.341 0.000 1.023 331 N CA 0.997 53.926 53.050 -0.202 0.000 0.857 331 N CB -0.266 38.155 38.487 -0.110 0.000 1.013 331 N HN 0.416 nan 8.380 nan 0.000 0.426 332 H N 0.756 119.727 119.070 -0.166 0.000 2.357 332 H HA -0.033 4.526 4.556 0.005 0.000 0.301 332 H C 2.078 177.424 175.328 0.029 0.000 1.082 332 H CA 1.253 57.331 56.048 0.049 0.000 1.342 332 H CB -0.113 29.523 29.762 -0.211 0.000 1.389 332 H HN 0.379 nan 8.280 nan 0.000 0.511 333 E N 0.092 120.204 120.200 -0.146 0.000 2.085 333 E HA -0.224 4.129 4.350 0.006 0.000 0.194 333 E C 1.197 177.594 176.600 -0.339 0.000 0.994 333 E CA 1.257 57.506 56.400 -0.253 0.000 0.801 333 E CB -0.068 29.367 29.700 -0.442 0.000 0.743 333 E HN 0.488 nan 8.360 nan 0.000 0.453 334 Y N -0.681 119.308 120.300 -0.518 0.000 2.337 334 Y HA -0.059 4.494 4.550 0.005 0.000 0.293 334 Y C 1.981 177.149 175.900 -1.220 0.000 1.123 334 Y CA 0.627 58.093 58.100 -1.055 0.000 1.201 334 Y CB -0.842 36.490 38.460 -1.879 0.000 1.011 334 Y HN 0.165 nan 8.280 nan 0.000 0.545 335 F N 0.640 120.009 119.950 -0.968 0.000 2.091 335 F HA -0.245 4.285 4.527 0.005 0.000 0.299 335 F C 2.284 177.923 175.800 -0.268 0.000 1.103 335 F CA 1.506 59.212 58.000 -0.490 0.000 1.228 335 F CB -0.536 38.305 39.000 -0.265 0.000 0.984 335 F HN -0.017 nan 8.300 nan 0.000 0.477 336 A N -0.155 122.598 122.820 -0.112 0.000 1.872 336 A HA -0.133 4.190 4.320 0.006 0.000 0.214 336 A C 2.126 179.613 177.584 -0.162 0.000 1.187 336 A CA 1.553 53.514 52.037 -0.127 0.000 0.614 336 A CB -0.887 18.232 19.000 0.197 0.000 0.826 336 A HN 0.502 nan 8.150 nan 0.000 0.442 337 E N -0.871 119.255 120.200 -0.122 0.000 2.110 337 E HA -0.199 4.155 4.350 0.006 0.000 0.193 337 E C 0.318 176.856 176.600 -0.102 0.000 0.988 337 E CA 0.601 56.950 56.400 -0.085 0.000 0.804 337 E CB -0.149 29.528 29.700 -0.037 0.000 0.745 337 E HN 0.595 nan 8.360 nan 0.000 0.458 338 N N 0.844 119.457 118.700 -0.146 0.000 2.705 338 N HA -0.146 4.598 4.740 0.006 0.000 0.255 338 N C -1.675 173.835 175.510 0.000 0.000 1.008 338 N CA 1.032 54.039 53.050 -0.072 0.000 0.742 338 N CB -0.991 37.382 38.487 -0.190 0.000 0.906 338 N HN -0.046 nan 8.380 nan 0.000 0.541 339 T N 1.801 116.373 114.554 0.030 0.000 2.893 339 T HA 0.420 4.773 4.350 0.006 0.000 0.324 339 T C -1.742 172.988 174.700 0.050 0.000 1.082 339 T CA -0.936 61.178 62.100 0.022 0.000 0.983 339 T CB 1.330 70.198 68.868 -0.001 0.000 1.005 339 T HN 0.141 nan 8.240 nan 0.000 0.475 340 P HA 0.000 nan 4.420 nan 0.000 0.216 340 P CA 0.000 63.123 63.100 0.038 0.000 0.800 340 P CB 0.000 31.710 31.700 0.018 0.000 0.726