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 3l6t_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAMLDITTI TRQNVTSVVX XXXXXXXXXX XXXXXFTSWQ GTGAEALGLS DATA SEQUENCE GDVESARFKE LLVGEIDTFT HMQRHXXXXK KERLGYDLTF SAPKGVSMQA DATA SEQUENCE LIHGDKTIIE AHEKAVAAAV REAEKLAQAR TTRQGKSVTQ NTNNLVVATF DATA SEQUENCE RHETXXXLDP DLHTHAFVMN MTQREDGQWR ALKNDELMRN KMHLGDVYKQ DATA SEQUENCE ELALELTKAG YELRYNSKNN TFDMAH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.533 174.600 -0.112 0.000 1.055 -2 S CA 0.000 58.083 58.200 -0.196 0.000 1.107 -2 S CB 0.000 62.974 63.200 -0.376 0.000 0.593 -1 N N 2.456 121.108 118.700 -0.080 0.000 2.106 -1 N HA 0.032 4.784 4.740 0.020 0.000 0.188 -1 N C 1.023 176.503 175.510 -0.051 0.000 1.029 -1 N CA 1.083 54.100 53.050 -0.055 0.000 0.848 -1 N CB -0.188 38.273 38.487 -0.043 0.000 1.007 -1 N HN 0.758 nan 8.380 nan 0.000 0.423 0 A N 1.019 123.803 122.820 -0.060 0.000 2.498 0 A HA 0.015 4.347 4.320 0.020 0.000 0.239 0 A C 1.550 179.099 177.584 -0.058 0.000 1.068 0 A CA -0.122 51.881 52.037 -0.056 0.000 0.766 0 A CB 0.173 19.131 19.000 -0.069 0.000 1.003 0 A HN 0.340 nan 8.150 nan 0.000 0.497 1 M N 1.252 120.837 119.600 -0.025 0.000 2.086 1 M HA -0.036 4.456 4.480 0.020 0.000 0.261 1 M C 0.129 176.376 176.300 -0.089 0.000 1.067 1 M CA 1.712 57.021 55.300 0.015 0.000 1.116 1 M CB -0.050 32.602 32.600 0.087 0.000 1.348 1 M HN 0.617 nan 8.290 nan 0.000 0.407 2 L N 0.972 122.107 121.223 -0.146 0.000 2.439 2 L HA 0.480 4.832 4.340 0.020 0.000 0.270 2 L C -1.799 174.923 176.870 -0.248 0.000 0.972 2 L CA -0.468 54.166 54.840 -0.343 0.000 0.836 2 L CB 1.664 43.477 42.059 -0.410 0.000 1.255 2 L HN -0.063 nan 8.230 nan 0.000 0.404 3 D N 4.907 125.151 120.400 -0.260 0.000 2.185 3 D HA 0.551 5.203 4.640 0.020 0.000 0.247 3 D C -0.674 175.536 176.300 -0.150 0.000 1.027 3 D CA 0.139 54.046 54.000 -0.155 0.000 0.861 3 D CB 2.301 43.039 40.800 -0.103 0.000 1.202 3 D HN 0.493 nan 8.370 nan 0.000 0.453 4 I N 1.726 122.247 120.570 -0.081 0.000 2.410 4 I HA 0.213 4.395 4.170 0.020 0.000 0.286 4 I C -0.290 175.844 176.117 0.027 0.000 1.009 4 I CA -0.400 60.880 61.300 -0.032 0.000 1.111 4 I CB 1.878 39.859 38.000 -0.032 0.000 1.262 4 I HN 0.013 nan 8.210 nan 0.000 0.443 5 T N 3.601 118.188 114.554 0.056 0.000 2.792 5 T HA 0.279 4.641 4.350 0.020 0.000 0.280 5 T C 0.068 174.801 174.700 0.055 0.000 0.990 5 T CA -0.464 61.671 62.100 0.058 0.000 0.960 5 T CB 1.490 70.391 68.868 0.054 0.000 0.939 5 T HN 0.416 nan 8.240 nan 0.000 0.439 6 T N 4.497 119.078 114.554 0.044 0.000 2.814 6 T HA 0.365 4.727 4.350 0.020 0.000 0.297 6 T C 0.361 174.991 174.700 -0.117 0.000 0.956 6 T CA -0.222 61.821 62.100 -0.094 0.000 1.123 6 T CB 0.024 68.874 68.868 -0.030 0.000 0.902 6 T HN 0.400 nan 8.240 nan 0.000 0.528 7 I N 4.069 124.520 120.570 -0.199 0.000 2.354 7 I HA 0.399 4.582 4.170 0.020 0.000 0.292 7 I C 0.850 176.932 176.117 -0.059 0.000 0.989 7 I CA -0.702 60.568 61.300 -0.050 0.000 1.188 7 I CB 1.597 39.670 38.000 0.122 0.000 1.342 7 I HN 0.693 nan 8.210 nan 0.000 0.457 8 T N 1.601 116.141 114.554 -0.024 0.000 2.888 8 T HA 0.426 4.788 4.350 0.020 0.000 0.288 8 T C 0.924 175.616 174.700 -0.012 0.000 1.063 8 T CA -0.866 61.220 62.100 -0.024 0.000 1.010 8 T CB 1.929 70.783 68.868 -0.024 0.000 1.214 8 T HN 0.510 nan 8.240 nan 0.000 0.533 9 R N -0.098 120.392 120.500 -0.018 0.000 2.170 9 R HA -0.141 4.211 4.340 0.020 0.000 0.242 9 R C 2.464 178.754 176.300 -0.017 0.000 1.145 9 R CA 1.701 57.788 56.100 -0.021 0.000 0.984 9 R CB -0.267 30.018 30.300 -0.025 0.000 0.869 9 R HN 0.770 nan 8.270 nan 0.000 0.455 10 Q N 0.973 120.765 119.800 -0.013 0.000 2.224 10 Q HA -0.140 4.212 4.340 0.020 0.000 0.203 10 Q C 0.577 176.572 176.000 -0.009 0.000 0.970 10 Q CA 1.649 57.446 55.803 -0.011 0.000 0.865 10 Q CB 0.210 28.944 28.738 -0.008 0.000 0.922 10 Q HN 0.353 nan 8.270 nan 0.000 0.445 11 N N -1.267 117.429 118.700 -0.006 0.000 2.160 11 N HA -0.039 4.713 4.740 0.020 0.000 0.226 11 N C 1.199 176.710 175.510 0.002 0.000 1.256 11 N CA 0.734 53.783 53.050 -0.001 0.000 0.890 11 N CB 0.077 38.566 38.487 0.004 0.000 1.116 11 N HN 0.141 nan 8.380 nan 0.000 0.517 12 V N -2.383 117.530 119.914 -0.002 0.000 2.407 12 V HA 0.114 4.247 4.120 0.020 0.000 0.248 12 V C 1.559 177.636 176.094 -0.028 0.000 1.055 12 V CA 1.847 64.142 62.300 -0.009 0.000 1.049 12 V CB -2.113 29.693 31.823 -0.028 0.000 0.662 12 V HN 0.414 nan 8.190 nan 0.000 0.455 13 T N -0.350 114.187 114.554 -0.028 0.000 2.933 13 T HA 0.602 4.964 4.350 0.020 0.000 0.263 13 T C 0.799 175.480 174.700 -0.033 0.000 0.925 13 T CA 1.143 63.223 62.100 -0.032 0.000 1.156 13 T CB -0.761 68.090 68.868 -0.027 0.000 0.916 13 T HN 1.387 nan 8.240 nan 0.000 0.601 14 S N 0.935 116.608 115.700 -0.044 0.000 7.321 14 S HA 0.066 4.548 4.470 0.020 0.000 0.042 14 S C 0.954 175.511 174.600 -0.071 0.000 1.498 14 S CA 0.365 58.537 58.200 -0.047 0.000 1.011 14 S CB -0.992 62.190 63.200 -0.030 0.000 1.006 14 S HN 1.692 nan 8.310 nan 0.000 0.538 15 V N 1.232 121.105 119.914 -0.069 0.000 1.935 15 V HA 0.787 4.920 4.120 0.020 0.000 0.262 15 V C 0.482 176.478 176.094 -0.164 0.000 1.726 15 V CA 0.343 62.571 62.300 -0.119 0.000 1.656 15 V CB -1.137 30.653 31.823 -0.056 0.000 1.532 15 V HN 2.162 nan 8.190 nan 0.000 0.509 34 T N -1.050 113.439 114.554 -0.108 0.000 2.916 34 T HA 0.811 5.173 4.350 0.020 0.000 0.292 34 T C -0.309 174.169 174.700 -0.369 0.000 1.055 34 T CA -0.224 61.628 62.100 -0.412 0.000 1.009 34 T CB 2.445 70.925 68.868 -0.647 0.000 1.118 34 T HN 0.342 nan 8.240 nan 0.000 0.497 35 S N 0.181 115.592 115.700 -0.482 0.000 2.537 35 S HA 0.552 5.035 4.470 0.020 0.000 0.271 35 S C -1.806 172.583 174.600 -0.352 0.000 1.148 35 S CA -1.208 56.803 58.200 -0.314 0.000 0.868 35 S CB 0.535 63.645 63.200 -0.149 0.000 1.115 35 S HN 0.865 nan 8.310 nan 0.000 0.461 36 W N 1.569 122.823 121.300 -0.076 0.000 2.315 36 W HA 0.611 5.283 4.660 0.019 0.000 0.316 36 W C 0.690 177.211 176.519 0.002 0.000 1.211 36 W CA -0.144 57.190 57.345 -0.018 0.000 1.201 36 W CB 1.040 30.505 29.460 0.009 0.000 1.184 36 W HN 0.686 nan 8.180 nan 0.000 0.544 37 Q N 1.453 121.443 119.800 0.317 0.000 2.501 37 Q HA 0.679 5.031 4.340 0.020 0.000 0.288 37 Q C -0.329 175.793 176.000 0.204 0.000 1.051 37 Q CA -1.002 54.917 55.803 0.194 0.000 0.788 37 Q CB 2.565 31.371 28.738 0.113 0.000 1.469 37 Q HN 0.745 nan 8.270 nan 0.000 0.416 38 G N -0.292 108.595 108.800 0.145 0.000 2.697 38 G HA2 -0.195 3.777 3.960 0.020 0.000 0.686 38 G HA3 -0.195 3.777 3.960 0.020 0.000 0.686 38 G C 0.362 175.335 174.900 0.122 0.000 1.179 38 G CA -0.199 44.983 45.100 0.138 0.000 0.765 38 G HN 0.670 nan 8.290 nan 0.000 0.649 39 T N -0.978 113.637 114.554 0.101 0.000 2.915 39 T HA 0.113 4.475 4.350 0.020 0.000 0.269 39 T C 2.522 177.290 174.700 0.113 0.000 1.071 39 T CA 2.020 64.170 62.100 0.083 0.000 1.132 39 T CB -0.182 68.718 68.868 0.053 0.000 0.878 39 T HN 1.786 nan 8.240 nan 0.000 0.479 40 G N 1.376 110.277 108.800 0.168 0.000 2.402 40 G HA2 0.107 4.079 3.960 0.020 0.000 0.216 40 G HA3 0.107 4.079 3.960 0.020 0.000 0.216 40 G C 1.901 176.956 174.900 0.257 0.000 1.162 40 G CA 0.681 45.963 45.100 0.303 0.000 0.777 40 G HN 0.681 nan 8.290 nan 0.000 0.539 41 A N 1.019 123.934 122.820 0.157 0.000 1.865 41 A HA -0.123 4.209 4.320 0.020 0.000 0.217 41 A C 2.149 179.731 177.584 -0.005 0.000 1.191 41 A CA 2.186 54.236 52.037 0.023 0.000 0.623 41 A CB -0.676 18.386 19.000 0.103 0.000 0.826 41 A HN 0.500 nan 8.150 nan 0.000 0.444 42 E N -0.100 120.132 120.200 0.053 0.000 2.086 42 E HA -0.218 4.144 4.350 0.020 0.000 0.200 42 E C 2.043 178.669 176.600 0.043 0.000 1.012 42 E CA 1.467 57.891 56.400 0.040 0.000 0.812 42 E CB -0.321 29.410 29.700 0.053 0.000 0.743 42 E HN 0.544 nan 8.360 nan 0.000 0.453 43 A N 0.651 123.525 122.820 0.090 0.000 1.972 43 A HA -0.084 4.248 4.320 0.020 0.000 0.219 43 A C 2.052 179.710 177.584 0.123 0.000 1.169 43 A CA 0.977 53.086 52.037 0.119 0.000 0.635 43 A CB -0.358 18.747 19.000 0.175 0.000 0.810 43 A HN 0.342 nan 8.150 nan 0.000 0.446 44 L N -0.857 120.413 121.223 0.078 0.000 2.612 44 L HA 0.215 4.567 4.340 0.020 0.000 0.230 44 L C 1.404 178.219 176.870 -0.092 0.000 1.140 44 L CA 0.354 55.177 54.840 -0.027 0.000 0.896 44 L CB -0.324 41.631 42.059 -0.174 0.000 1.065 44 L HN 0.531 nan 8.230 nan 0.000 0.447 45 G N 1.280 110.043 108.800 -0.060 0.000 2.272 45 G HA2 -0.275 3.697 3.960 0.020 0.000 0.280 45 G HA3 -0.275 3.697 3.960 0.020 0.000 0.280 45 G C -0.139 174.678 174.900 -0.138 0.000 1.067 45 G CA -0.056 45.004 45.100 -0.067 0.000 0.902 45 G HN 0.264 nan 8.290 nan 0.000 0.500 46 L N 0.825 121.914 121.223 -0.222 0.000 2.307 46 L HA 0.768 5.120 4.340 0.020 0.000 0.284 46 L C 0.517 177.310 176.870 -0.128 0.000 1.023 46 L CA -0.214 54.386 54.840 -0.401 0.000 0.810 46 L CB 1.997 43.431 42.059 -1.042 0.000 1.231 46 L HN 0.508 nan 8.230 nan 0.000 0.423 47 S N 0.990 116.718 115.700 0.047 0.000 2.588 47 S HA 0.898 5.380 4.470 0.020 0.000 0.269 47 S C -0.098 174.660 174.600 0.264 0.000 1.157 47 S CA -0.204 58.105 58.200 0.182 0.000 0.824 47 S CB 1.802 65.056 63.200 0.089 0.000 1.126 47 S HN 1.165 nan 8.310 nan 0.000 0.464 48 G N 1.556 110.470 108.800 0.190 0.000 2.547 48 G HA2 -0.148 3.824 3.960 0.020 0.000 0.271 48 G HA3 -0.148 3.824 3.960 0.020 0.000 0.271 48 G C -0.880 174.076 174.900 0.094 0.000 1.209 48 G CA 0.325 45.495 45.100 0.117 0.000 0.959 48 G HN 1.021 nan 8.290 nan 0.000 0.563 49 D N 0.053 120.479 120.400 0.044 0.000 2.400 49 D HA 0.359 5.011 4.640 0.020 0.000 0.238 49 D C 0.707 176.941 176.300 -0.110 0.000 1.157 49 D CA 0.094 54.059 54.000 -0.058 0.000 0.889 49 D CB 1.156 41.947 40.800 -0.015 0.000 1.199 49 D HN 0.450 nan 8.370 nan 0.000 0.436 50 V N 1.627 121.307 119.914 -0.390 0.000 2.353 50 V HA 0.296 4.428 4.120 0.020 0.000 0.264 50 V C 0.872 176.895 176.094 -0.118 0.000 1.049 50 V CA -0.379 61.573 62.300 -0.579 0.000 0.896 50 V CB 0.151 31.300 31.823 -1.123 0.000 1.025 50 V HN 0.622 nan 8.190 nan 0.000 0.475 51 E N 2.705 123.010 120.200 0.174 0.000 2.324 51 E HA 0.204 4.567 4.350 0.020 0.000 0.271 51 E C 1.412 178.132 176.600 0.201 0.000 1.028 51 E CA 0.583 57.087 56.400 0.173 0.000 0.890 51 E CB 1.126 30.949 29.700 0.206 0.000 1.004 51 E HN 0.757 nan 8.360 nan 0.000 0.431 52 S N 1.769 117.550 115.700 0.135 0.000 2.374 52 S HA -0.153 4.329 4.470 0.020 0.000 0.227 52 S C 2.209 176.936 174.600 0.211 0.000 1.037 52 S CA 2.232 60.528 58.200 0.161 0.000 1.024 52 S CB -0.339 62.916 63.200 0.091 0.000 0.861 52 S HN 1.046 nan 8.310 nan 0.000 0.456 53 A N 1.424 124.336 122.820 0.154 0.000 1.858 53 A HA -0.057 4.275 4.320 0.020 0.000 0.216 53 A C 2.124 179.793 177.584 0.142 0.000 1.190 53 A CA 1.946 54.054 52.037 0.119 0.000 0.617 53 A CB -0.839 18.209 19.000 0.079 0.000 0.827 53 A HN 0.522 nan 8.150 nan 0.000 0.443 54 R N -1.105 119.508 120.500 0.189 0.000 2.105 54 R HA -0.150 4.202 4.340 0.020 0.000 0.239 54 R C 1.762 178.233 176.300 0.286 0.000 1.135 54 R CA 1.871 58.085 56.100 0.191 0.000 0.967 54 R CB -0.856 29.575 30.300 0.217 0.000 0.861 54 R HN 0.531 nan 8.270 nan 0.000 0.442 55 F N 1.038 121.151 119.950 0.272 0.000 2.134 55 F HA -0.118 4.422 4.527 0.022 0.000 0.299 55 F C 1.527 177.378 175.800 0.084 0.000 1.097 55 F CA 1.734 59.892 58.000 0.263 0.000 1.264 55 F CB -0.073 39.022 39.000 0.159 0.000 1.001 55 F HN -0.038 nan 8.300 nan 0.000 0.479 56 K N 0.234 120.618 120.400 -0.028 0.000 2.148 56 K HA -0.167 4.165 4.320 0.020 0.000 0.204 56 K C 2.006 178.502 176.600 -0.173 0.000 1.050 56 K CA 1.595 57.773 56.287 -0.182 0.000 0.942 56 K CB -0.341 32.142 32.500 -0.029 0.000 0.724 56 K HN 0.575 nan 8.250 nan 0.000 0.446 57 E N 1.197 121.339 120.200 -0.097 0.000 2.158 57 E HA -0.122 4.240 4.350 0.020 0.000 0.191 57 E C 1.976 178.483 176.600 -0.156 0.000 0.982 57 E CA 0.627 56.959 56.400 -0.113 0.000 0.823 57 E CB -0.339 29.307 29.700 -0.090 0.000 0.766 57 E HN 0.208 nan 8.360 nan 0.000 0.468 58 L N 0.489 121.627 121.223 -0.143 0.000 2.141 58 L HA -0.138 4.214 4.340 0.020 0.000 0.209 58 L C 2.593 179.373 176.870 -0.150 0.000 1.094 58 L CA 0.384 55.137 54.840 -0.145 0.000 0.763 58 L CB -0.333 41.697 42.059 -0.049 0.000 0.908 58 L HN 0.170 nan 8.230 nan 0.000 0.437 59 L N 0.219 121.279 121.223 -0.271 0.000 2.042 59 L HA -0.170 4.183 4.340 0.020 0.000 0.210 59 L C 2.100 178.895 176.870 -0.125 0.000 1.076 59 L CA 1.846 56.522 54.840 -0.275 0.000 0.749 59 L CB -0.258 41.498 42.059 -0.505 0.000 0.893 59 L HN 0.212 nan 8.230 nan 0.000 0.432 60 V N -3.218 116.619 119.914 -0.127 0.000 3.514 60 V HA 0.531 4.663 4.120 0.020 0.000 0.301 60 V C 1.358 177.410 176.094 -0.071 0.000 1.346 60 V CA 0.283 62.536 62.300 -0.078 0.000 1.156 60 V CB -0.686 31.097 31.823 -0.067 0.000 1.029 60 V HN 0.572 nan 8.190 nan 0.000 0.428 61 G N 0.571 109.312 108.800 -0.099 0.000 2.141 61 G HA2 -0.237 3.735 3.960 0.020 0.000 0.242 61 G HA3 -0.237 3.735 3.960 0.020 0.000 0.242 61 G C -0.078 174.697 174.900 -0.208 0.000 0.982 61 G CA 0.229 45.262 45.100 -0.111 0.000 0.662 61 G HN 0.688 nan 8.290 nan 0.000 0.527 62 E N 1.148 121.178 120.200 -0.282 0.000 1.775 62 E HA 0.255 4.617 4.350 0.020 0.000 0.266 62 E C 1.626 177.970 176.600 -0.426 0.000 1.191 62 E CA -0.625 55.461 56.400 -0.524 0.000 1.048 62 E CB 0.330 29.741 29.700 -0.482 0.000 1.081 62 E HN 0.301 nan 8.360 nan 0.000 0.434 63 I N 1.946 122.273 120.570 -0.405 0.000 2.076 63 I HA -0.236 3.946 4.170 0.020 0.000 0.237 63 I C 1.127 177.079 176.117 -0.274 0.000 1.059 63 I CA 1.770 62.829 61.300 -0.402 0.000 1.317 63 I CB -1.009 36.708 38.000 -0.471 0.000 1.037 63 I HN 0.473 nan 8.210 nan 0.000 0.398 64 D N -3.144 117.143 120.400 -0.187 0.000 2.921 64 D HA 0.037 4.689 4.640 0.020 0.000 0.329 64 D C 0.626 176.909 176.300 -0.027 0.000 1.293 64 D CA -0.058 53.896 54.000 -0.078 0.000 0.964 64 D CB 0.743 41.568 40.800 0.041 0.000 1.435 64 D HN -0.139 nan 8.370 nan 0.000 0.548 65 T N -1.552 112.984 114.554 -0.029 0.000 2.915 65 T HA -0.026 4.336 4.350 0.020 0.000 0.269 65 T C 0.926 175.526 174.700 -0.165 0.000 1.071 65 T CA 1.110 63.138 62.100 -0.120 0.000 1.132 65 T CB -0.561 68.086 68.868 -0.369 0.000 0.878 65 T HN 0.340 nan 8.240 nan 0.000 0.479 66 F N 1.029 121.037 119.950 0.095 0.000 2.765 66 F HA 0.317 4.856 4.527 0.020 0.000 0.302 66 F C 0.684 176.553 175.800 0.114 0.000 1.111 66 F CA -0.063 57.989 58.000 0.088 0.000 1.359 66 F CB 0.548 39.585 39.000 0.061 0.000 1.097 66 F HN 0.006 nan 8.300 nan 0.000 0.577 67 T N -0.851 113.864 114.554 0.268 0.000 3.089 67 T HA 0.221 4.583 4.350 0.020 0.000 0.340 67 T C -1.321 173.443 174.700 0.107 0.000 1.008 67 T CA -0.414 61.802 62.100 0.194 0.000 1.096 67 T CB 0.183 69.143 68.868 0.153 0.000 1.024 67 T HN -0.084 nan 8.240 nan 0.000 0.477 68 H N 2.407 121.493 119.070 0.027 0.000 2.623 68 H HA 0.424 4.992 4.556 0.020 0.000 0.299 68 H C 0.341 175.683 175.328 0.024 0.000 1.052 68 H CA -0.599 55.450 56.048 0.002 0.000 1.231 68 H CB 0.559 30.316 29.762 -0.008 0.000 1.389 68 H HN 0.486 nan 8.280 nan 0.000 0.469 69 M N 2.850 122.487 119.600 0.060 0.000 2.338 69 M HA 0.028 4.520 4.480 0.020 0.000 0.360 69 M C 0.552 176.906 176.300 0.089 0.000 1.547 69 M CA 0.673 56.021 55.300 0.080 0.000 1.001 69 M CB 0.150 32.781 32.600 0.052 0.000 2.008 69 M HN 0.734 nan 8.290 nan 0.000 0.464 70 Q N 4.344 124.204 119.800 0.099 0.000 2.430 70 Q HA 0.347 4.699 4.340 0.020 0.000 0.245 70 Q C 0.292 176.352 176.000 0.101 0.000 1.021 70 Q CA -0.768 55.089 55.803 0.091 0.000 0.867 70 Q CB 0.057 28.847 28.738 0.087 0.000 1.210 70 Q HN 0.876 nan 8.270 nan 0.000 0.487 71 R N 0.043 120.604 120.500 0.101 0.000 2.535 71 R HA 0.401 4.753 4.340 0.020 0.000 0.323 71 R C 0.273 176.678 176.300 0.176 0.000 0.979 71 R CA 0.039 56.211 56.100 0.119 0.000 1.120 71 R CB -0.341 30.019 30.300 0.100 0.000 1.306 71 R HN 0.896 nan 8.270 nan 0.000 0.540 78 K N 1.455 121.854 120.400 -0.002 0.000 2.426 78 K HA 0.234 4.567 4.320 0.020 0.000 0.193 78 K C 0.754 177.364 176.600 0.016 0.000 1.028 78 K CA 0.841 57.136 56.287 0.013 0.000 1.047 78 K CB -0.067 32.454 32.500 0.034 0.000 0.821 78 K HN 0.666 nan 8.250 nan 0.000 0.513 79 E N 1.739 121.943 120.200 0.006 0.000 2.406 79 E HA -0.002 4.360 4.350 0.020 0.000 0.258 79 E C -0.799 175.794 176.600 -0.011 0.000 1.043 79 E CA -0.366 56.041 56.400 0.011 0.000 0.929 79 E CB 0.159 29.858 29.700 -0.002 0.000 0.969 79 E HN 0.419 nan 8.360 nan 0.000 0.462 80 R N 4.703 125.192 120.500 -0.018 0.000 2.421 80 R HA 0.061 4.414 4.340 0.020 0.000 0.305 80 R C 0.902 177.156 176.300 -0.077 0.000 1.039 80 R CA -0.043 56.002 56.100 -0.092 0.000 1.003 80 R CB 0.534 30.754 30.300 -0.133 0.000 0.959 80 R HN 0.675 nan 8.270 nan 0.000 0.427 81 L N 1.517 122.698 121.223 -0.070 0.000 2.416 81 L HA 0.237 4.589 4.340 0.020 0.000 0.216 81 L C 1.141 178.054 176.870 0.071 0.000 1.098 81 L CA 0.328 55.186 54.840 0.029 0.000 0.840 81 L CB 0.062 42.167 42.059 0.076 0.000 0.981 81 L HN 0.908 nan 8.230 nan 0.000 0.462 82 G N -1.457 107.215 108.800 -0.213 0.000 2.317 82 G HA2 0.283 4.256 3.960 0.020 0.000 0.293 82 G HA3 0.283 4.256 3.960 0.020 0.000 0.293 82 G C -2.199 172.131 174.900 -0.949 0.000 1.287 82 G CA -0.656 44.130 45.100 -0.524 0.000 0.850 82 G HN -0.162 nan 8.290 nan 0.000 0.515 83 Y N 0.254 120.203 120.300 -0.585 0.000 2.346 83 Y HA 0.494 5.056 4.550 0.020 0.000 0.332 83 Y C -0.720 174.955 175.900 -0.375 0.000 0.985 83 Y CA -0.891 57.009 58.100 -0.333 0.000 1.112 83 Y CB 2.423 40.783 38.460 -0.167 0.000 1.170 83 Y HN 0.486 nan 8.280 nan 0.000 0.447 84 D N 3.620 123.977 120.400 -0.071 0.000 2.347 84 D HA 0.236 4.888 4.640 0.020 0.000 0.235 84 D C -1.285 175.062 176.300 0.078 0.000 1.149 84 D CA -0.212 53.833 54.000 0.074 0.000 0.850 84 D CB 0.828 41.751 40.800 0.205 0.000 1.061 84 D HN 0.357 nan 8.370 nan 0.000 0.487 85 L N 3.997 125.264 121.223 0.073 0.000 2.259 85 L HA 0.286 4.638 4.340 0.020 0.000 0.288 85 L C 0.415 177.207 176.870 -0.131 0.000 1.051 85 L CA -0.128 54.664 54.840 -0.081 0.000 0.824 85 L CB 1.279 43.319 42.059 -0.031 0.000 1.206 85 L HN 0.270 nan 8.230 nan 0.000 0.429 86 T N 4.262 118.678 114.554 -0.231 0.000 2.753 86 T HA 0.463 4.825 4.350 0.020 0.000 0.297 86 T C -0.284 174.200 174.700 -0.361 0.000 0.981 86 T CA -0.118 61.866 62.100 -0.194 0.000 0.956 86 T CB -0.049 68.727 68.868 -0.154 0.000 0.936 86 T HN 0.028 nan 8.240 nan 0.000 0.463 87 F N 2.186 122.019 119.950 -0.195 0.000 2.405 87 F HA 0.453 4.992 4.527 0.020 0.000 0.355 87 F C 0.913 176.568 175.800 -0.243 0.000 1.121 87 F CA -0.605 57.150 58.000 -0.408 0.000 1.112 87 F CB 1.242 39.791 39.000 -0.752 0.000 1.126 87 F HN 0.382 nan 8.300 nan 0.000 0.481 88 S N 2.171 117.836 115.700 -0.058 0.000 2.482 88 S HA 0.777 5.259 4.470 0.020 0.000 0.303 88 S C -0.155 174.566 174.600 0.201 0.000 1.091 88 S CA -0.877 57.374 58.200 0.085 0.000 1.057 88 S CB 1.670 64.870 63.200 0.000 0.000 1.031 88 S HN 0.740 nan 8.310 nan 0.000 0.485 89 A N 3.608 126.570 122.820 0.237 0.000 2.313 89 A HA 0.659 4.991 4.320 0.020 0.000 0.261 89 A C -2.512 175.101 177.584 0.049 0.000 1.090 89 A CA -1.395 50.787 52.037 0.242 0.000 0.807 89 A CB -0.707 18.375 19.000 0.137 0.000 1.055 89 A HN 0.513 nan 8.150 nan 0.000 0.492 90 P HA 0.089 nan 4.420 nan 0.000 0.268 90 P C 0.497 177.723 177.300 -0.123 0.000 1.208 90 P CA -0.102 62.895 63.100 -0.172 0.000 0.777 90 P CB 0.521 31.974 31.700 -0.411 0.000 0.875 91 K N 2.006 122.342 120.400 -0.107 0.000 2.063 91 K HA -0.108 4.224 4.320 0.020 0.000 0.208 91 K C 2.067 178.616 176.600 -0.086 0.000 1.048 91 K CA 2.253 58.492 56.287 -0.080 0.000 0.928 91 K CB -1.196 31.264 32.500 -0.067 0.000 0.713 91 K HN 0.602 nan 8.250 nan 0.000 0.442 92 G N -0.347 108.393 108.800 -0.099 0.000 2.402 92 G HA2 -0.170 3.802 3.960 0.020 0.000 0.216 92 G HA3 -0.170 3.802 3.960 0.020 0.000 0.216 92 G C 1.523 176.372 174.900 -0.086 0.000 1.162 92 G CA 0.904 45.955 45.100 -0.082 0.000 0.777 92 G HN 0.190 nan 8.290 nan 0.000 0.539 93 V N 1.305 121.154 119.914 -0.109 0.000 2.287 93 V HA -0.217 3.915 4.120 0.020 0.000 0.248 93 V C 3.133 179.173 176.094 -0.090 0.000 1.053 93 V CA 2.314 64.553 62.300 -0.101 0.000 1.027 93 V CB -0.746 31.019 31.823 -0.096 0.000 0.646 93 V HN 0.370 nan 8.190 nan 0.000 0.447 94 S N -0.233 115.417 115.700 -0.083 0.000 2.359 94 S HA -0.247 4.235 4.470 0.020 0.000 0.224 94 S C 1.941 176.490 174.600 -0.086 0.000 1.035 94 S CA 2.110 60.265 58.200 -0.076 0.000 1.018 94 S CB -0.401 62.767 63.200 -0.054 0.000 0.876 94 S HN 0.508 nan 8.310 nan 0.000 0.448 95 M N 0.756 120.295 119.600 -0.102 0.000 2.117 95 M HA -0.173 4.319 4.480 0.020 0.000 0.262 95 M C 2.493 178.672 176.300 -0.202 0.000 1.065 95 M CA 1.543 56.749 55.300 -0.156 0.000 1.114 95 M CB -0.530 31.973 32.600 -0.163 0.000 1.361 95 M HN 0.232 nan 8.290 nan 0.000 0.408 96 Q N 0.826 120.559 119.800 -0.113 0.000 2.096 96 Q HA -0.117 4.235 4.340 0.020 0.000 0.204 96 Q C 1.955 177.954 176.000 -0.001 0.000 0.982 96 Q CA 2.450 58.248 55.803 -0.007 0.000 0.850 96 Q CB -0.305 28.431 28.738 -0.002 0.000 0.901 96 Q HN 0.481 nan 8.270 nan 0.000 0.422 97 A N -0.335 122.456 122.820 -0.048 0.000 1.872 97 A HA -0.018 4.314 4.320 0.020 0.000 0.214 97 A C 1.977 179.549 177.584 -0.019 0.000 1.187 97 A CA 1.417 53.433 52.037 -0.036 0.000 0.614 97 A CB -0.416 18.544 19.000 -0.068 0.000 0.826 97 A HN 0.426 nan 8.150 nan 0.000 0.442 98 L N -0.992 120.206 121.223 -0.041 0.000 2.357 98 L HA 0.104 4.456 4.340 0.020 0.000 0.211 98 L C 2.019 178.871 176.870 -0.030 0.000 1.075 98 L CA 0.084 54.910 54.840 -0.023 0.000 0.830 98 L CB -0.160 41.885 42.059 -0.023 0.000 0.996 98 L HN 0.221 nan 8.230 nan 0.000 0.467 99 I N -0.523 119.992 120.570 -0.092 0.000 2.494 99 I HA -0.111 4.071 4.170 0.020 0.000 0.250 99 I C 2.012 178.110 176.117 -0.032 0.000 1.112 99 I CA 1.513 62.743 61.300 -0.117 0.000 1.438 99 I CB -0.982 36.864 38.000 -0.256 0.000 1.111 99 I HN 0.293 nan 8.210 nan 0.000 0.431 100 H N 0.376 119.451 119.070 0.009 0.000 2.553 100 H HA 0.226 4.794 4.556 0.020 0.000 0.265 100 H C 1.342 176.682 175.328 0.019 0.000 0.964 100 H CA 0.335 56.392 56.048 0.016 0.000 1.156 100 H CB 0.300 30.074 29.762 0.020 0.000 1.411 100 H HN 0.433 nan 8.280 nan 0.000 0.558 101 G N 2.022 110.891 108.800 0.115 0.000 2.221 101 G HA2 -0.289 3.684 3.960 0.020 0.000 0.265 101 G HA3 -0.289 3.684 3.960 0.020 0.000 0.265 101 G C -0.325 174.618 174.900 0.071 0.000 1.041 101 G CA 0.442 45.588 45.100 0.076 0.000 0.807 101 G HN 0.477 nan 8.290 nan 0.000 0.502 102 D N 0.193 120.639 120.400 0.077 0.000 2.352 102 D HA 0.263 4.915 4.640 0.020 0.000 0.245 102 D C 1.557 177.883 176.300 0.042 0.000 1.224 102 D CA -0.428 53.618 54.000 0.076 0.000 0.879 102 D CB 0.528 41.387 40.800 0.099 0.000 1.057 102 D HN 0.152 nan 8.370 nan 0.000 0.491 103 K N 1.905 122.331 120.400 0.043 0.000 2.365 103 K HA -0.054 4.278 4.320 0.020 0.000 0.199 103 K C 1.741 178.355 176.600 0.023 0.000 1.045 103 K CA 0.776 57.075 56.287 0.019 0.000 0.962 103 K CB -0.193 32.316 32.500 0.016 0.000 0.759 103 K HN 0.553 nan 8.250 nan 0.000 0.469 104 T N -0.248 114.343 114.554 0.062 0.000 2.951 104 T HA -0.012 4.350 4.350 0.020 0.000 0.268 104 T C 1.954 176.676 174.700 0.037 0.000 1.073 104 T CA 0.336 62.486 62.100 0.083 0.000 1.134 104 T CB -0.067 68.912 68.868 0.186 0.000 0.884 104 T HN -0.099 nan 8.240 nan 0.000 0.479 105 I N 1.602 122.158 120.570 -0.023 0.000 2.226 105 I HA -0.017 4.165 4.170 0.020 0.000 0.245 105 I C 2.487 178.599 176.117 -0.008 0.000 1.100 105 I CA 0.827 62.077 61.300 -0.084 0.000 1.374 105 I CB -1.144 36.779 38.000 -0.130 0.000 1.057 105 I HN 0.286 nan 8.210 nan 0.000 0.413 106 I N 0.604 121.168 120.570 -0.010 0.000 2.226 106 I HA -0.257 3.925 4.170 0.020 0.000 0.245 106 I C 2.545 178.683 176.117 0.035 0.000 1.100 106 I CA 1.210 62.512 61.300 0.002 0.000 1.374 106 I CB -0.336 37.628 38.000 -0.060 0.000 1.057 106 I HN 0.174 nan 8.210 nan 0.000 0.413 107 E N 0.832 121.036 120.200 0.007 0.000 2.110 107 E HA -0.185 4.177 4.350 0.020 0.000 0.193 107 E C 2.332 178.938 176.600 0.009 0.000 0.988 107 E CA 1.462 57.861 56.400 -0.001 0.000 0.804 107 E CB -0.346 29.353 29.700 -0.002 0.000 0.745 107 E HN 0.518 nan 8.360 nan 0.000 0.458 108 A N 0.630 123.464 122.820 0.024 0.000 1.898 108 A HA -0.211 4.121 4.320 0.020 0.000 0.216 108 A C 2.071 179.667 177.584 0.021 0.000 1.181 108 A CA 1.924 53.967 52.037 0.010 0.000 0.620 108 A CB -0.790 18.213 19.000 0.004 0.000 0.819 108 A HN 0.407 nan 8.150 nan 0.000 0.442 109 H N -0.184 118.878 119.070 -0.013 0.000 2.321 109 H HA -0.097 4.471 4.556 0.020 0.000 0.300 109 H C 1.845 177.213 175.328 0.066 0.000 1.087 109 H CA 1.926 58.011 56.048 0.062 0.000 1.319 109 H CB 0.022 29.838 29.762 0.090 0.000 1.379 109 H HN 0.360 nan 8.280 nan 0.000 0.501 110 E N 0.899 121.054 120.200 -0.074 0.000 2.106 110 E HA -0.127 4.235 4.350 0.020 0.000 0.192 110 E C 2.110 178.623 176.600 -0.146 0.000 0.984 110 E CA 0.857 57.162 56.400 -0.158 0.000 0.806 110 E CB -0.071 29.586 29.700 -0.072 0.000 0.750 110 E HN 0.604 nan 8.360 nan 0.000 0.458 111 K N 0.529 120.872 120.400 -0.096 0.000 2.097 111 K HA -0.058 4.274 4.320 0.020 0.000 0.206 111 K C 2.156 178.687 176.600 -0.115 0.000 1.049 111 K CA 1.089 57.323 56.287 -0.088 0.000 0.933 111 K CB -0.098 32.366 32.500 -0.060 0.000 0.717 111 K HN 0.029 nan 8.250 nan 0.000 0.442 112 A N 1.182 123.921 122.820 -0.136 0.000 1.873 112 A HA -0.109 4.223 4.320 0.020 0.000 0.215 112 A C 2.408 179.914 177.584 -0.130 0.000 1.186 112 A CA 1.280 53.227 52.037 -0.150 0.000 0.616 112 A CB -0.652 18.166 19.000 -0.303 0.000 0.823 112 A HN 0.053 nan 8.150 nan 0.000 0.442 113 V N 0.019 119.799 119.914 -0.225 0.000 2.287 113 V HA -0.285 3.847 4.120 0.020 0.000 0.248 113 V C 3.077 178.954 176.094 -0.363 0.000 1.053 113 V CA 2.028 64.022 62.300 -0.509 0.000 1.027 113 V CB -1.290 30.220 31.823 -0.522 0.000 0.646 113 V HN 0.622 nan 8.190 nan 0.000 0.447 114 A N -0.060 122.634 122.820 -0.210 0.000 1.908 114 A HA -0.175 4.157 4.320 0.020 0.000 0.218 114 A C 2.415 179.942 177.584 -0.095 0.000 1.181 114 A CA 2.296 54.260 52.037 -0.122 0.000 0.627 114 A CB -0.792 18.159 19.000 -0.082 0.000 0.818 114 A HN 0.601 nan 8.150 nan 0.000 0.445 115 A N -0.349 122.410 122.820 -0.100 0.000 1.930 115 A HA 0.203 4.535 4.320 0.020 0.000 0.217 115 A C 2.479 180.035 177.584 -0.047 0.000 1.175 115 A CA 1.962 53.963 52.037 -0.060 0.000 0.627 115 A CB -0.915 18.050 19.000 -0.059 0.000 0.815 115 A HN 1.056 nan 8.150 nan 0.000 0.443 116 A N -0.663 122.094 122.820 -0.105 0.000 1.930 116 A HA 0.062 4.395 4.320 0.020 0.000 0.217 116 A C 2.185 179.782 177.584 0.022 0.000 1.175 116 A CA 1.594 53.603 52.037 -0.047 0.000 0.627 116 A CB -0.754 18.129 19.000 -0.194 0.000 0.815 116 A HN 0.345 nan 8.150 nan 0.000 0.443 117 V N 0.136 120.023 119.914 -0.044 0.000 2.358 117 V HA -0.248 3.884 4.120 0.020 0.000 0.246 117 V C 2.619 178.750 176.094 0.062 0.000 1.047 117 V CA 2.093 64.421 62.300 0.047 0.000 1.035 117 V CB -0.780 31.061 31.823 0.030 0.000 0.658 117 V HN 0.523 nan 8.190 nan 0.000 0.452 118 R N -0.140 120.381 120.500 0.035 0.000 2.081 118 R HA -0.227 4.125 4.340 0.020 0.000 0.235 118 R C 2.332 178.667 176.300 0.059 0.000 1.131 118 R CA 1.818 57.944 56.100 0.043 0.000 0.960 118 R CB -0.263 30.052 30.300 0.026 0.000 0.856 118 R HN 0.524 nan 8.270 nan 0.000 0.436 119 E N 0.808 121.052 120.200 0.074 0.000 2.072 119 E HA -0.113 4.249 4.350 0.020 0.000 0.191 119 E C 1.863 178.528 176.600 0.110 0.000 0.985 119 E CA 1.302 57.766 56.400 0.108 0.000 0.801 119 E CB -0.097 29.697 29.700 0.156 0.000 0.750 119 E HN 0.320 nan 8.360 nan 0.000 0.452 120 A N 1.076 123.967 122.820 0.119 0.000 1.948 120 A HA -0.302 4.030 4.320 0.020 0.000 0.220 120 A C 2.155 179.781 177.584 0.070 0.000 1.177 120 A CA 1.950 54.050 52.037 0.105 0.000 0.636 120 A CB -0.845 18.233 19.000 0.130 0.000 0.815 120 A HN 0.524 nan 8.150 nan 0.000 0.449 121 E N 0.214 120.456 120.200 0.071 0.000 2.209 121 E HA -0.241 4.121 4.350 0.020 0.000 0.196 121 E C 1.661 178.283 176.600 0.037 0.000 0.993 121 E CA 1.455 57.890 56.400 0.058 0.000 0.819 121 E CB -0.170 29.567 29.700 0.061 0.000 0.745 121 E HN 0.662 nan 8.360 nan 0.000 0.477 122 K N 0.006 120.426 120.400 0.034 0.000 2.362 122 K HA -0.044 4.288 4.320 0.020 0.000 0.200 122 K C 1.780 178.380 176.600 -0.001 0.000 1.046 122 K CA 0.695 56.991 56.287 0.015 0.000 0.952 122 K CB 0.085 32.594 32.500 0.015 0.000 0.753 122 K HN 0.270 nan 8.250 nan 0.000 0.466 123 L N 0.490 121.714 121.223 0.002 0.000 2.592 123 L HA 0.168 4.520 4.340 0.020 0.000 0.227 123 L C 0.646 177.506 176.870 -0.017 0.000 1.127 123 L CA -0.582 54.248 54.840 -0.016 0.000 0.884 123 L CB 0.066 42.113 42.059 -0.020 0.000 1.065 123 L HN -0.022 nan 8.230 nan 0.000 0.457 124 A N 1.024 123.844 122.820 -0.001 0.000 2.524 124 A HA 0.289 4.621 4.320 0.020 0.000 0.250 124 A C -0.012 177.569 177.584 -0.005 0.000 1.078 124 A CA 0.477 52.517 52.037 0.004 0.000 0.761 124 A CB 0.057 19.072 19.000 0.025 0.000 1.012 124 A HN 0.392 nan 8.150 nan 0.000 0.500 125 Q N 0.111 119.907 119.800 -0.006 0.000 2.423 125 Q HA 0.696 5.049 4.340 0.020 0.000 0.278 125 Q C -0.847 175.156 176.000 0.005 0.000 1.097 125 Q CA -0.698 55.101 55.803 -0.007 0.000 0.809 125 Q CB 2.600 31.329 28.738 -0.014 0.000 1.391 125 Q HN 0.990 nan 8.270 nan 0.000 0.428 126 A N 1.635 124.456 122.820 0.001 0.000 2.449 126 A HA 0.642 4.974 4.320 0.020 0.000 0.302 126 A C -1.095 176.492 177.584 0.006 0.000 1.048 126 A CA -0.716 51.328 52.037 0.011 0.000 0.708 126 A CB 1.433 20.437 19.000 0.008 0.000 1.274 126 A HN 0.662 nan 8.150 nan 0.000 0.410 127 R N 0.492 121.000 120.500 0.013 0.000 2.490 127 R HA 0.597 4.949 4.340 0.020 0.000 0.280 127 R C -0.174 176.129 176.300 0.006 0.000 1.077 127 R CA 0.154 56.260 56.100 0.009 0.000 1.065 127 R CB 1.328 31.635 30.300 0.013 0.000 1.003 127 R HN 0.761 nan 8.270 nan 0.000 0.470 128 T N 0.071 114.625 114.554 0.001 0.000 2.754 128 T HA 0.428 4.790 4.350 0.020 0.000 0.296 128 T C -1.296 173.403 174.700 -0.001 0.000 1.205 128 T CA -0.580 61.520 62.100 -0.001 0.000 1.009 128 T CB 1.785 70.649 68.868 -0.007 0.000 1.368 128 T HN 0.696 nan 8.240 nan 0.000 0.509 129 T N 0.413 114.966 114.554 -0.002 0.000 2.893 129 T HA 0.766 5.128 4.350 0.020 0.000 0.291 129 T C -1.032 173.666 174.700 -0.004 0.000 1.028 129 T CA -0.985 61.114 62.100 -0.002 0.000 0.995 129 T CB 1.412 70.280 68.868 0.000 0.000 1.051 129 T HN 0.593 nan 8.240 nan 0.000 0.470 130 R N 1.760 122.257 120.500 -0.004 0.000 2.439 130 R HA 0.404 4.756 4.340 0.020 0.000 0.310 130 R C -0.282 176.016 176.300 -0.003 0.000 0.955 130 R CA -0.787 55.311 56.100 -0.004 0.000 0.853 130 R CB 1.389 31.685 30.300 -0.006 0.000 1.171 130 R HN 0.995 nan 8.270 nan 0.000 0.449 131 Q N 1.340 121.139 119.800 -0.003 0.000 2.416 131 Q HA -0.291 4.061 4.340 0.020 0.000 0.319 131 Q C 0.587 176.586 176.000 -0.001 0.000 1.318 131 Q CA 1.028 56.830 55.803 -0.002 0.000 0.915 131 Q CB -1.191 27.545 28.738 -0.002 0.000 1.184 131 Q HN 1.200 nan 8.270 nan 0.000 0.444 132 G N -0.506 108.294 108.800 -0.001 0.000 2.212 132 G HA2 -0.357 3.615 3.960 0.020 0.000 0.266 132 G HA3 -0.357 3.615 3.960 0.020 0.000 0.266 132 G C -0.126 174.773 174.900 -0.001 0.000 0.978 132 G CA 0.584 45.684 45.100 -0.001 0.000 0.632 132 G HN 0.380 nan 8.290 nan 0.000 0.537 133 K N 1.481 121.879 120.400 -0.002 0.000 2.316 133 K HA 0.540 4.873 4.320 0.020 0.000 0.289 133 K C 0.628 177.227 176.600 -0.003 0.000 1.070 133 K CA 0.348 56.633 56.287 -0.003 0.000 0.928 133 K CB 1.503 34.002 32.500 -0.003 0.000 1.039 133 K HN 0.230 nan 8.250 nan 0.000 0.480 134 S N 2.724 118.422 115.700 -0.002 0.000 2.525 134 S HA 0.209 4.691 4.470 0.020 0.000 0.285 134 S C -0.224 174.374 174.600 -0.003 0.000 1.283 134 S CA -0.717 57.482 58.200 -0.002 0.000 1.072 134 S CB -0.122 63.077 63.200 -0.001 0.000 0.867 134 S HN 0.433 nan 8.310 nan 0.000 0.492 135 V N 3.237 123.148 119.914 -0.004 0.000 2.709 135 V HA 0.698 4.830 4.120 0.020 0.000 0.308 135 V C -0.166 175.924 176.094 -0.007 0.000 1.062 135 V CA -0.652 61.644 62.300 -0.006 0.000 0.901 135 V CB 1.681 33.500 31.823 -0.008 0.000 1.003 135 V HN 0.734 nan 8.190 nan 0.000 0.425 136 T N 5.188 119.737 114.554 -0.008 0.000 2.817 136 T HA 0.423 4.785 4.350 0.020 0.000 0.293 136 T C -0.386 174.306 174.700 -0.012 0.000 0.964 136 T CA 0.062 62.157 62.100 -0.009 0.000 1.085 136 T CB 1.014 69.877 68.868 -0.009 0.000 0.921 136 T HN 0.959 nan 8.240 nan 0.000 0.502 137 Q N 3.009 122.801 119.800 -0.014 0.000 2.316 137 Q HA 0.298 4.650 4.340 0.020 0.000 0.264 137 Q C -0.961 175.027 176.000 -0.020 0.000 0.987 137 Q CA -0.915 54.876 55.803 -0.019 0.000 0.852 137 Q CB 0.752 29.476 28.738 -0.024 0.000 1.287 137 Q HN 0.424 nan 8.270 nan 0.000 0.448 138 N N 2.356 121.043 118.700 -0.021 0.000 2.411 138 N HA 0.072 4.824 4.740 0.020 0.000 0.259 138 N C 0.295 175.789 175.510 -0.026 0.000 1.103 138 N CA 0.241 53.278 53.050 -0.021 0.000 0.954 138 N CB 1.532 40.008 38.487 -0.020 0.000 1.085 138 N HN 0.729 nan 8.380 nan 0.000 0.485 139 T N -2.098 112.440 114.554 -0.026 0.000 3.015 139 T HA 0.084 4.447 4.350 0.020 0.000 0.250 139 T C 0.433 175.113 174.700 -0.033 0.000 1.057 139 T CA -0.254 61.822 62.100 -0.041 0.000 1.066 139 T CB 0.049 68.885 68.868 -0.053 0.000 0.959 139 T HN 0.482 nan 8.240 nan 0.000 0.488 140 N N 2.636 121.328 118.700 -0.013 0.000 2.708 140 N HA -0.165 4.588 4.740 0.020 0.000 0.249 140 N C -0.711 174.804 175.510 0.009 0.000 1.097 140 N CA 1.380 54.430 53.050 0.000 0.000 0.710 140 N CB -1.751 36.733 38.487 -0.005 0.000 1.032 140 N HN 0.971 nan 8.380 nan 0.000 0.551 141 N N -0.740 117.970 118.700 0.016 0.000 2.324 141 N HA 0.727 5.479 4.740 0.020 0.000 0.285 141 N C -1.214 174.356 175.510 0.101 0.000 1.076 141 N CA -0.846 52.232 53.050 0.047 0.000 0.864 141 N CB 1.540 40.036 38.487 0.015 0.000 1.632 141 N HN 0.028 nan 8.380 nan 0.000 0.478 142 L N 0.857 122.167 121.223 0.145 0.000 2.350 142 L HA 0.692 5.044 4.340 0.020 0.000 0.260 142 L C -0.967 176.050 176.870 0.244 0.000 1.015 142 L CA -1.449 53.507 54.840 0.195 0.000 0.821 142 L CB 2.455 44.612 42.059 0.163 0.000 1.370 142 L HN 0.389 nan 8.230 nan 0.000 0.416 143 V N 2.388 122.471 119.914 0.281 0.000 2.334 143 V HA 0.452 4.584 4.120 0.020 0.000 0.281 143 V C -0.396 175.926 176.094 0.380 0.000 1.016 143 V CA -0.557 61.920 62.300 0.294 0.000 0.832 143 V CB 1.657 33.609 31.823 0.214 0.000 0.999 143 V HN 0.394 nan 8.190 nan 0.000 0.439 144 V N 3.852 124.021 119.914 0.426 0.000 2.531 144 V HA 0.796 4.928 4.120 0.020 0.000 0.301 144 V C 0.206 176.561 176.094 0.435 0.000 1.034 144 V CA -0.662 61.887 62.300 0.415 0.000 0.865 144 V CB 1.857 33.845 31.823 0.275 0.000 0.995 144 V HN 0.915 nan 8.190 nan 0.000 0.424 145 A N 3.238 126.288 122.820 0.384 0.000 2.258 145 A HA 0.784 5.116 4.320 0.020 0.000 0.316 145 A C 0.306 177.822 177.584 -0.113 0.000 1.279 145 A CA -0.385 51.579 52.037 -0.121 0.000 0.876 145 A CB 0.776 19.644 19.000 -0.220 0.000 1.170 145 A HN 0.957 nan 8.150 nan 0.000 0.520 146 T N -0.491 113.826 114.554 -0.396 0.000 2.867 146 T HA 0.761 5.123 4.350 0.020 0.000 0.282 146 T C -0.718 173.620 174.700 -0.603 0.000 1.000 146 T CA -0.369 61.594 62.100 -0.229 0.000 1.042 146 T CB 0.500 69.293 68.868 -0.125 0.000 0.973 146 T HN 0.296 nan 8.240 nan 0.000 0.465 147 F N 0.898 120.796 119.950 -0.085 0.000 2.579 147 F HA 0.505 5.044 4.527 0.020 0.000 0.325 147 F C 0.357 176.054 175.800 -0.173 0.000 1.162 147 F CA -1.117 56.790 58.000 -0.154 0.000 0.946 147 F CB 2.173 41.035 39.000 -0.229 0.000 1.211 147 F HN 0.548 nan 8.300 nan 0.000 0.447 148 R N 2.643 123.163 120.500 0.034 0.000 2.368 148 R HA 0.470 4.822 4.340 0.020 0.000 0.302 148 R C -1.311 175.026 176.300 0.061 0.000 1.002 148 R CA -0.542 55.561 56.100 0.004 0.000 0.929 148 R CB 0.718 31.028 30.300 0.017 0.000 1.073 148 R HN 0.779 nan 8.270 nan 0.000 0.464 149 H N 2.441 121.462 119.070 -0.082 0.000 2.539 149 H HA 0.182 4.750 4.556 0.020 0.000 0.332 149 H C -0.208 175.031 175.328 -0.148 0.000 1.031 149 H CA -0.658 55.316 56.048 -0.124 0.000 1.206 149 H CB 2.095 31.739 29.762 -0.197 0.000 1.446 149 H HN 0.709 nan 8.280 nan 0.000 0.496 150 E N 1.951 122.257 120.200 0.175 0.000 2.441 150 E HA 0.091 4.453 4.350 0.020 0.000 0.212 150 E C 1.087 177.740 176.600 0.088 0.000 0.840 150 E CA 0.273 56.742 56.400 0.115 0.000 1.143 150 E CB 0.705 30.516 29.700 0.184 0.000 1.153 150 E HN 0.779 nan 8.360 nan 0.000 0.539 156 D N 0.989 121.386 120.400 -0.004 0.000 2.278 156 D HA 0.675 5.328 4.640 0.020 0.000 0.245 156 D C -2.800 173.498 176.300 -0.003 0.000 1.052 156 D CA -1.677 52.317 54.000 -0.009 0.000 0.834 156 D CB 2.074 42.866 40.800 -0.013 0.000 1.194 156 D HN 0.445 nan 8.370 nan 0.000 0.481 157 P HA 0.168 nan 4.420 nan 0.000 0.264 157 P C -1.092 176.206 177.300 -0.002 0.000 1.229 157 P CA 0.083 63.173 63.100 -0.016 0.000 0.780 157 P CB 0.360 32.032 31.700 -0.046 0.000 0.808 158 D N 3.700 124.123 120.400 0.038 0.000 2.364 158 D HA 0.124 4.776 4.640 0.020 0.000 0.251 158 D C -1.069 175.329 176.300 0.162 0.000 1.282 158 D CA -0.569 53.478 54.000 0.078 0.000 0.927 158 D CB 0.796 41.641 40.800 0.075 0.000 1.267 158 D HN 0.103 nan 8.370 nan 0.000 0.531 159 L N 6.300 127.542 121.223 0.031 0.000 2.369 159 L HA 0.286 4.638 4.340 0.020 0.000 0.279 159 L C -0.564 176.254 176.870 -0.087 0.000 1.108 159 L CA 0.387 55.169 54.840 -0.097 0.000 0.852 159 L CB 0.160 42.077 42.059 -0.236 0.000 1.169 159 L HN 0.403 nan 8.230 nan 0.000 0.452 160 H N 1.518 120.495 119.070 -0.154 0.000 3.017 160 H HA 0.562 5.130 4.556 0.020 0.000 0.346 160 H C -1.424 173.937 175.328 0.055 0.000 1.286 160 H CA -0.916 55.105 56.048 -0.046 0.000 1.120 160 H CB 1.273 30.991 29.762 -0.073 0.000 1.860 160 H HN 0.417 nan 8.280 nan 0.000 0.542 161 T N 1.965 116.630 114.554 0.186 0.000 2.848 161 T HA 0.225 4.587 4.350 0.020 0.000 0.285 161 T C -0.602 174.127 174.700 0.049 0.000 0.995 161 T CA -0.695 61.460 62.100 0.092 0.000 0.970 161 T CB 0.812 69.782 68.868 0.171 0.000 0.976 161 T HN 0.473 nan 8.240 nan 0.000 0.441 162 H N 1.969 121.142 119.070 0.173 0.000 2.846 162 H HA 0.439 5.007 4.556 0.020 0.000 0.278 162 H C 0.036 175.534 175.328 0.283 0.000 1.117 162 H CA -0.391 55.796 56.048 0.231 0.000 1.406 162 H CB 0.672 30.553 29.762 0.199 0.000 1.445 162 H HN 0.673 nan 8.280 nan 0.000 0.469 163 A N 5.463 128.506 122.820 0.372 0.000 2.478 163 A HA 0.158 4.490 4.320 0.020 0.000 0.327 163 A C -0.379 177.430 177.584 0.374 0.000 1.431 163 A CA -0.562 51.681 52.037 0.344 0.000 1.014 163 A CB -0.608 18.599 19.000 0.347 0.000 1.143 163 A HN 0.628 nan 8.150 nan 0.000 0.532 164 F N 4.167 124.317 119.950 0.333 0.000 2.434 164 F HA 0.376 4.915 4.527 0.019 0.000 0.358 164 F C 0.011 176.011 175.800 0.332 0.000 1.136 164 F CA -0.056 58.155 58.000 0.351 0.000 1.157 164 F CB 0.747 40.028 39.000 0.470 0.000 1.167 164 F HN 0.263 nan 8.300 nan 0.000 0.539 165 V N 7.911 127.803 119.914 -0.035 0.000 2.389 165 V HA 0.091 4.223 4.120 0.020 0.000 0.264 165 V C 0.604 176.706 176.094 0.013 0.000 1.049 165 V CA -0.787 61.573 62.300 0.100 0.000 0.932 165 V CB 0.456 32.349 31.823 0.117 0.000 1.011 165 V HN 0.622 nan 8.190 nan 0.000 0.475 166 M N 3.688 123.464 119.600 0.293 0.000 2.250 166 M HA 0.035 4.527 4.480 0.020 0.000 0.337 166 M C 0.771 177.200 176.300 0.215 0.000 1.161 166 M CA 0.242 55.733 55.300 0.318 0.000 1.088 166 M CB -0.639 32.151 32.600 0.317 0.000 1.639 166 M HN 0.641 nan 8.290 nan 0.000 0.447 167 N N 5.225 124.027 118.700 0.170 0.000 2.971 167 N HA 0.278 5.030 4.740 0.020 0.000 0.294 167 N C -1.197 174.428 175.510 0.191 0.000 1.210 167 N CA 0.007 53.174 53.050 0.195 0.000 1.157 167 N CB -0.294 38.258 38.487 0.108 0.000 1.450 167 N HN 0.653 nan 8.380 nan 0.000 0.527 168 M N -1.080 118.658 119.600 0.230 0.000 2.523 168 M HA 0.389 4.881 4.480 0.020 0.000 0.287 168 M C -1.588 174.932 176.300 0.366 0.000 1.160 168 M CA -0.808 54.666 55.300 0.290 0.000 0.902 168 M CB 1.898 34.651 32.600 0.255 0.000 1.752 168 M HN -0.025 nan 8.290 nan 0.000 0.504 169 T N 0.624 115.409 114.554 0.385 0.000 3.012 169 T HA 0.307 4.669 4.350 0.020 0.000 0.330 169 T C -2.085 172.568 174.700 -0.079 0.000 1.321 169 T CA -0.409 61.822 62.100 0.217 0.000 1.067 169 T CB 2.485 71.410 68.868 0.095 0.000 1.235 169 T HN 0.888 nan 8.240 nan 0.000 0.479 170 Q N 3.767 123.203 119.800 -0.606 0.000 2.296 170 Q HA 0.436 4.788 4.340 0.020 0.000 0.257 170 Q C 0.142 175.870 176.000 -0.454 0.000 0.942 170 Q CA -0.635 54.577 55.803 -0.985 0.000 0.939 170 Q CB 0.689 28.462 28.738 -1.608 0.000 1.198 170 Q HN 0.536 nan 8.270 nan 0.000 0.429 171 R N 1.917 122.225 120.500 -0.320 0.000 2.652 171 R HA 0.003 4.355 4.340 0.020 0.000 0.271 171 R C 1.071 177.270 176.300 -0.168 0.000 1.129 171 R CA -0.282 55.710 56.100 -0.180 0.000 1.200 171 R CB 0.358 30.592 30.300 -0.111 0.000 1.146 171 R HN 0.792 nan 8.270 nan 0.000 0.581 172 E N 1.017 121.151 120.200 -0.110 0.000 2.070 172 E HA -0.216 4.147 4.350 0.020 0.000 0.197 172 E C -0.196 176.351 176.600 -0.089 0.000 1.004 172 E CA 1.754 58.101 56.400 -0.088 0.000 0.805 172 E CB -0.141 29.523 29.700 -0.060 0.000 0.744 172 E HN 0.582 nan 8.360 nan 0.000 0.451 173 D N -1.218 119.135 120.400 -0.080 0.000 2.382 173 D HA 0.048 4.701 4.640 0.020 0.000 0.245 173 D C 0.926 177.158 176.300 -0.114 0.000 1.120 173 D CA 0.338 54.294 54.000 -0.074 0.000 0.890 173 D CB 1.113 41.885 40.800 -0.048 0.000 1.201 173 D HN 0.111 nan 8.370 nan 0.000 0.433 174 G N 1.228 109.964 108.800 -0.106 0.000 2.615 174 G HA2 -0.194 3.778 3.960 0.020 0.000 0.213 174 G HA3 -0.194 3.778 3.960 0.020 0.000 0.213 174 G C 0.489 175.269 174.900 -0.201 0.000 1.135 174 G CA 0.081 45.087 45.100 -0.156 0.000 0.772 174 G HN 0.430 nan 8.290 nan 0.000 0.542 175 Q N -0.362 119.359 119.800 -0.131 0.000 2.311 175 Q HA 0.080 4.432 4.340 0.020 0.000 0.272 175 Q C -0.666 175.259 176.000 -0.124 0.000 1.012 175 Q CA -0.046 55.725 55.803 -0.053 0.000 0.891 175 Q CB 0.801 29.540 28.738 0.001 0.000 1.201 175 Q HN 0.455 nan 8.270 nan 0.000 0.391 176 W N 3.360 124.676 121.300 0.026 0.000 2.311 176 W HA 0.242 4.913 4.660 0.018 0.000 0.310 176 W C 0.629 177.169 176.519 0.035 0.000 1.274 176 W CA -0.236 57.127 57.345 0.029 0.000 1.215 176 W CB 0.786 30.262 29.460 0.026 0.000 1.227 176 W HN 0.203 nan 8.180 nan 0.000 0.523 177 R N 1.975 122.620 120.500 0.242 0.000 2.867 177 R HA 0.700 5.052 4.340 0.020 0.000 0.268 177 R C -0.341 176.064 176.300 0.176 0.000 1.014 177 R CA -1.382 54.818 56.100 0.166 0.000 0.946 177 R CB 0.876 31.230 30.300 0.089 0.000 1.208 177 R HN 0.519 nan 8.270 nan 0.000 0.477 178 A N 1.214 124.118 122.820 0.140 0.000 2.466 178 A HA 0.206 4.539 4.320 0.020 0.000 0.238 178 A C -0.172 177.490 177.584 0.130 0.000 1.074 178 A CA -0.260 51.861 52.037 0.140 0.000 0.774 178 A CB 0.074 19.146 19.000 0.120 0.000 1.015 178 A HN 0.450 nan 8.150 nan 0.000 0.498 179 L N 1.429 122.745 121.223 0.155 0.000 2.360 179 L HA 0.211 4.563 4.340 0.020 0.000 0.276 179 L C 0.778 177.699 176.870 0.085 0.000 1.121 179 L CA 0.447 55.359 54.840 0.120 0.000 0.845 179 L CB 0.483 42.632 42.059 0.150 0.000 1.143 179 L HN 0.689 nan 8.230 nan 0.000 0.452 180 K N 3.737 124.160 120.400 0.039 0.000 2.292 180 K HA 0.064 4.396 4.320 0.020 0.000 0.290 180 K C 0.816 177.395 176.600 -0.034 0.000 1.083 180 K CA -0.180 56.116 56.287 0.015 0.000 0.918 180 K CB 0.266 32.770 32.500 0.007 0.000 1.089 180 K HN 0.733 nan 8.250 nan 0.000 0.473 181 N N 3.219 121.883 118.700 -0.061 0.000 2.412 181 N HA -0.100 4.653 4.740 0.020 0.000 0.184 181 N C 0.056 175.477 175.510 -0.148 0.000 1.101 181 N CA 0.559 53.488 53.050 -0.201 0.000 0.881 181 N CB 0.275 38.530 38.487 -0.386 0.000 0.969 181 N HN 0.525 nan 8.380 nan 0.000 0.459 182 D N 1.322 121.678 120.400 -0.072 0.000 2.127 182 D HA -0.190 4.462 4.640 0.020 0.000 0.190 182 D C 1.571 177.834 176.300 -0.061 0.000 1.000 182 D CA 1.573 55.542 54.000 -0.052 0.000 0.839 182 D CB -0.077 40.706 40.800 -0.029 0.000 0.955 182 D HN 0.262 nan 8.370 nan 0.000 0.446 183 E N -0.177 119.986 120.200 -0.060 0.000 2.204 183 E HA -0.102 4.260 4.350 0.020 0.000 0.194 183 E C 2.106 178.668 176.600 -0.064 0.000 0.989 183 E CA 0.121 56.488 56.400 -0.055 0.000 0.824 183 E CB -0.307 29.364 29.700 -0.049 0.000 0.756 183 E HN 0.227 nan 8.360 nan 0.000 0.477 184 L N 0.850 122.015 121.223 -0.096 0.000 2.012 184 L HA -0.178 4.174 4.340 0.020 0.000 0.210 184 L C 2.087 178.903 176.870 -0.089 0.000 1.073 184 L CA 1.718 56.492 54.840 -0.109 0.000 0.748 184 L CB -0.567 41.364 42.059 -0.214 0.000 0.891 184 L HN 0.046 nan 8.230 nan 0.000 0.431 185 M N -1.079 118.460 119.600 -0.102 0.000 2.132 185 M HA -0.158 4.334 4.480 0.020 0.000 0.263 185 M C 2.421 178.702 176.300 -0.033 0.000 1.065 185 M CA 1.424 56.686 55.300 -0.064 0.000 1.122 185 M CB -1.482 31.085 32.600 -0.054 0.000 1.365 185 M HN 0.262 nan 8.290 nan 0.000 0.411 186 R N 0.564 121.044 120.500 -0.032 0.000 2.193 186 R HA -0.043 4.309 4.340 0.020 0.000 0.229 186 R C 0.670 176.967 176.300 -0.005 0.000 1.110 186 R CA 0.793 56.883 56.100 -0.018 0.000 0.988 186 R CB 0.031 30.317 30.300 -0.023 0.000 0.871 186 R HN 0.469 nan 8.270 nan 0.000 0.458 187 N N 0.380 119.079 118.700 -0.002 0.000 2.328 187 N HA -0.033 4.719 4.740 0.020 0.000 0.247 187 N C 0.606 176.164 175.510 0.079 0.000 1.165 187 N CA -0.034 53.035 53.050 0.033 0.000 0.873 187 N CB 0.814 39.298 38.487 -0.005 0.000 1.125 187 N HN 0.198 nan 8.380 nan 0.000 0.513 188 K N 1.227 121.650 120.400 0.039 0.000 2.063 188 K HA -0.105 4.227 4.320 0.020 0.000 0.208 188 K C 1.905 178.541 176.600 0.059 0.000 1.048 188 K CA 1.049 57.353 56.287 0.028 0.000 0.928 188 K CB 0.078 32.572 32.500 -0.012 0.000 0.713 188 K HN 0.119 nan 8.250 nan 0.000 0.442 189 M N -0.009 119.632 119.600 0.069 0.000 2.117 189 M HA -0.228 4.265 4.480 0.020 0.000 0.262 189 M C 2.109 178.478 176.300 0.116 0.000 1.065 189 M CA 2.053 57.400 55.300 0.079 0.000 1.114 189 M CB -0.301 32.340 32.600 0.068 0.000 1.361 189 M HN 0.346 nan 8.290 nan 0.000 0.408 190 H N 0.202 119.303 119.070 0.052 0.000 2.319 190 H HA -0.153 4.415 4.556 0.020 0.000 0.299 190 H C 1.720 177.108 175.328 0.099 0.000 1.092 190 H CA 2.473 58.560 56.048 0.065 0.000 1.302 190 H CB -0.221 29.570 29.762 0.048 0.000 1.373 190 H HN 0.412 nan 8.280 nan 0.000 0.497 191 L N -0.589 120.762 121.223 0.213 0.000 2.083 191 L HA -0.085 4.267 4.340 0.020 0.000 0.209 191 L C 2.882 179.911 176.870 0.265 0.000 1.083 191 L CA 1.034 56.008 54.840 0.224 0.000 0.752 191 L CB -0.769 41.439 42.059 0.249 0.000 0.899 191 L HN 0.512 nan 8.230 nan 0.000 0.433 192 G N -0.429 108.487 108.800 0.193 0.000 2.422 192 G HA2 -0.250 3.722 3.960 0.020 0.000 0.218 192 G HA3 -0.250 3.722 3.960 0.020 0.000 0.218 192 G C 1.162 176.213 174.900 0.252 0.000 1.146 192 G CA 0.852 46.095 45.100 0.239 0.000 0.769 192 G HN 0.294 nan 8.290 nan 0.000 0.547 193 D N -0.025 120.445 120.400 0.116 0.000 2.183 193 D HA -0.027 4.625 4.640 0.020 0.000 0.203 193 D C 2.762 179.076 176.300 0.023 0.000 0.969 193 D CA 0.296 54.333 54.000 0.062 0.000 0.842 193 D CB -0.083 40.710 40.800 -0.011 0.000 0.957 193 D HN 0.203 nan 8.370 nan 0.000 0.484 194 V N 0.859 120.762 119.914 -0.019 0.000 2.295 194 V HA -0.279 3.853 4.120 0.020 0.000 0.246 194 V C 2.241 178.365 176.094 0.050 0.000 1.049 194 V CA 1.489 63.776 62.300 -0.022 0.000 1.024 194 V CB -0.721 31.089 31.823 -0.021 0.000 0.648 194 V HN 0.187 nan 8.190 nan 0.000 0.447 195 Y N 1.412 121.732 120.300 0.034 0.000 2.097 195 Y HA -0.300 4.262 4.550 0.021 0.000 0.282 195 Y C 2.669 178.619 175.900 0.084 0.000 1.152 195 Y CA 2.442 60.551 58.100 0.014 0.000 1.136 195 Y CB -0.363 38.187 38.460 0.149 0.000 0.975 195 Y HN 0.151 nan 8.280 nan 0.000 0.498 196 K N -0.018 120.412 120.400 0.050 0.000 2.032 196 K HA -0.274 4.058 4.320 0.020 0.000 0.209 196 K C 2.116 178.729 176.600 0.021 0.000 1.048 196 K CA 2.205 58.530 56.287 0.063 0.000 0.927 196 K CB -0.250 32.381 32.500 0.218 0.000 0.712 196 K HN 0.537 nan 8.250 nan 0.000 0.441 197 Q N -0.059 119.735 119.800 -0.011 0.000 2.084 197 Q HA -0.138 4.215 4.340 0.020 0.000 0.202 197 Q C 2.041 177.967 176.000 -0.123 0.000 0.978 197 Q CA 1.262 57.028 55.803 -0.061 0.000 0.844 197 Q CB 0.077 28.791 28.738 -0.040 0.000 0.898 197 Q HN 0.304 nan 8.270 nan 0.000 0.426 198 E N 0.598 120.721 120.200 -0.129 0.000 2.106 198 E HA -0.153 4.209 4.350 0.020 0.000 0.192 198 E C 2.025 178.516 176.600 -0.181 0.000 0.984 198 E CA 0.564 56.880 56.400 -0.139 0.000 0.806 198 E CB -0.178 29.450 29.700 -0.120 0.000 0.750 198 E HN 0.203 nan 8.360 nan 0.000 0.458 199 L N 1.198 122.265 121.223 -0.259 0.000 2.012 199 L HA -0.135 4.218 4.340 0.020 0.000 0.210 199 L C 2.225 178.961 176.870 -0.224 0.000 1.073 199 L CA 2.209 56.920 54.840 -0.216 0.000 0.748 199 L CB -0.895 41.005 42.059 -0.265 0.000 0.891 199 L HN 0.043 nan 8.230 nan 0.000 0.431 200 A N -0.728 121.817 122.820 -0.458 0.000 1.902 200 A HA -0.175 4.157 4.320 0.020 0.000 0.217 200 A C 2.287 179.667 177.584 -0.340 0.000 1.181 200 A CA 1.980 53.541 52.037 -0.795 0.000 0.623 200 A CB -0.893 17.455 19.000 -1.087 0.000 0.818 200 A HN 0.509 nan 8.150 nan 0.000 0.443 201 L N -0.650 120.445 121.223 -0.214 0.000 2.046 201 L HA -0.179 4.173 4.340 0.020 0.000 0.208 201 L C 2.704 179.526 176.870 -0.080 0.000 1.077 201 L CA 1.353 56.123 54.840 -0.116 0.000 0.747 201 L CB -0.498 41.507 42.059 -0.091 0.000 0.896 201 L HN 0.354 nan 8.230 nan 0.000 0.432 202 E N 0.125 120.276 120.200 -0.082 0.000 2.072 202 E HA -0.164 4.198 4.350 0.020 0.000 0.191 202 E C 2.362 178.967 176.600 0.010 0.000 0.985 202 E CA 1.087 57.465 56.400 -0.036 0.000 0.801 202 E CB -0.217 29.458 29.700 -0.042 0.000 0.750 202 E HN 0.486 nan 8.360 nan 0.000 0.452 203 L N 0.676 121.893 121.223 -0.009 0.000 2.056 203 L HA -0.151 4.201 4.340 0.020 0.000 0.207 203 L C 2.556 179.512 176.870 0.144 0.000 1.078 203 L CA 1.341 56.233 54.840 0.087 0.000 0.749 203 L CB -0.681 41.376 42.059 -0.003 0.000 0.901 203 L HN 0.109 nan 8.230 nan 0.000 0.433 204 T N -0.455 114.115 114.554 0.027 0.000 2.708 204 T HA -0.212 4.150 4.350 0.020 0.000 0.266 204 T C 1.926 176.643 174.700 0.029 0.000 1.037 204 T CA 1.286 63.404 62.100 0.030 0.000 1.146 204 T CB -0.113 68.752 68.868 -0.004 0.000 0.865 204 T HN 0.243 nan 8.240 nan 0.000 0.435 205 K N 0.967 121.376 120.400 0.015 0.000 2.103 205 K HA -0.012 4.320 4.320 0.020 0.000 0.207 205 K C 2.370 178.978 176.600 0.015 0.000 1.048 205 K CA 1.242 57.533 56.287 0.008 0.000 0.930 205 K CB -0.212 32.288 32.500 0.000 0.000 0.716 205 K HN 0.293 nan 8.250 nan 0.000 0.444 206 A N -0.032 122.822 122.820 0.056 0.000 2.206 206 A HA 0.135 4.467 4.320 0.020 0.000 0.211 206 A C 1.322 178.853 177.584 -0.089 0.000 1.158 206 A CA 1.011 53.074 52.037 0.043 0.000 0.761 206 A CB -0.177 18.939 19.000 0.195 0.000 0.801 206 A HN 0.443 nan 8.150 nan 0.000 0.473 207 G N -2.623 106.140 108.800 -0.061 0.000 2.144 207 G HA2 -0.243 3.730 3.960 0.020 0.000 0.218 207 G HA3 -0.243 3.730 3.960 0.020 0.000 0.218 207 G C -0.117 174.672 174.900 -0.185 0.000 0.988 207 G CA 0.024 45.044 45.100 -0.133 0.000 0.659 207 G HN 0.378 nan 8.290 nan 0.000 0.522 208 Y N 1.195 121.496 120.300 0.000 0.000 2.309 208 Y HA 0.477 5.039 4.550 0.020 0.000 0.327 208 Y C 0.959 176.865 175.900 0.009 0.000 1.172 208 Y CA -0.421 57.684 58.100 0.008 0.000 1.280 208 Y CB 0.694 39.164 38.460 0.016 0.000 1.234 208 Y HN 0.048 nan 8.280 nan 0.000 0.512 209 E N 4.028 124.329 120.200 0.169 0.000 2.223 209 E HA 0.241 4.603 4.350 0.020 0.000 0.282 209 E C -0.870 175.792 176.600 0.103 0.000 1.046 209 E CA -0.115 56.351 56.400 0.110 0.000 0.857 209 E CB 0.804 30.553 29.700 0.081 0.000 1.055 209 E HN 0.538 nan 8.360 nan 0.000 0.409 210 L N 2.569 123.826 121.223 0.056 0.000 2.334 210 L HA 0.495 4.847 4.340 0.020 0.000 0.276 210 L C 0.527 177.347 176.870 -0.082 0.000 1.014 210 L CA -0.842 53.971 54.840 -0.044 0.000 0.815 210 L CB 1.777 43.693 42.059 -0.239 0.000 1.268 210 L HN 0.225 nan 8.230 nan 0.000 0.428 211 R N 1.691 122.134 120.500 -0.095 0.000 2.255 211 R HA 0.397 4.749 4.340 0.020 0.000 0.326 211 R C -1.646 174.593 176.300 -0.103 0.000 0.986 211 R CA -0.442 55.638 56.100 -0.033 0.000 0.847 211 R CB 0.804 31.108 30.300 0.006 0.000 1.111 211 R HN 0.410 nan 8.270 nan 0.000 0.452 212 Y N 2.536 122.897 120.300 0.101 0.000 2.330 212 Y HA 0.209 4.771 4.550 0.020 0.000 0.336 212 Y C 0.468 176.412 175.900 0.074 0.000 1.036 212 Y CA -0.561 57.604 58.100 0.107 0.000 1.125 212 Y CB 1.425 39.932 38.460 0.078 0.000 1.194 212 Y HN 0.515 nan 8.280 nan 0.000 0.469 213 N N 1.595 120.423 118.700 0.213 0.000 2.485 213 N HA 0.032 4.785 4.740 0.020 0.000 0.243 213 N C 0.539 176.129 175.510 0.132 0.000 0.987 213 N CA 0.073 53.200 53.050 0.130 0.000 0.940 213 N CB 1.216 39.751 38.487 0.079 0.000 1.122 213 N HN 0.796 nan 8.380 nan 0.000 0.509 214 S N 3.507 119.271 115.700 0.106 0.000 2.406 214 S HA -0.118 4.364 4.470 0.020 0.000 0.228 214 S C 1.718 176.354 174.600 0.060 0.000 1.020 214 S CA 0.641 58.889 58.200 0.080 0.000 0.965 214 S CB -0.026 63.208 63.200 0.056 0.000 0.798 214 S HN 0.663 nan 8.310 nan 0.000 0.488 215 K N 1.744 122.176 120.400 0.052 0.000 2.032 215 K HA -0.088 4.244 4.320 0.020 0.000 0.209 215 K C 1.157 177.784 176.600 0.045 0.000 1.048 215 K CA 1.704 58.015 56.287 0.041 0.000 0.927 215 K CB -0.205 32.315 32.500 0.034 0.000 0.712 215 K HN 0.322 nan 8.250 nan 0.000 0.441 216 N N 0.701 119.434 118.700 0.054 0.000 2.254 216 N HA -0.065 4.687 4.740 0.020 0.000 0.190 216 N C -0.300 175.255 175.510 0.075 0.000 1.107 216 N CA 0.280 53.363 53.050 0.055 0.000 0.869 216 N CB 0.179 38.694 38.487 0.047 0.000 0.983 216 N HN 0.248 nan 8.380 nan 0.000 0.487 217 N N 0.849 119.605 118.700 0.093 0.000 2.740 217 N HA -0.158 4.594 4.740 0.020 0.000 0.248 217 N C -0.778 174.836 175.510 0.173 0.000 1.062 217 N CA 1.054 54.176 53.050 0.121 0.000 0.704 217 N CB -1.281 37.258 38.487 0.085 0.000 0.968 217 N HN 0.435 nan 8.380 nan 0.000 0.547 218 T N -2.941 111.725 114.554 0.187 0.000 2.883 218 T HA 0.817 5.179 4.350 0.020 0.000 0.284 218 T C -0.132 174.728 174.700 0.267 0.000 1.041 218 T CA -0.501 61.718 62.100 0.198 0.000 1.007 218 T CB 1.796 70.706 68.868 0.070 0.000 1.220 218 T HN 0.487 nan 8.240 nan 0.000 0.552 219 F N -1.251 118.679 119.950 -0.033 0.000 2.662 219 F HA 0.905 5.444 4.527 0.020 0.000 0.312 219 F C -1.596 174.110 175.800 -0.157 0.000 1.113 219 F CA -0.973 56.905 58.000 -0.204 0.000 0.951 219 F CB 1.512 40.239 39.000 -0.455 0.000 1.344 219 F HN 0.726 nan 8.300 nan 0.000 0.462 220 D N 0.667 120.912 120.400 -0.259 0.000 2.759 220 D HA 0.381 5.033 4.640 0.020 0.000 0.321 220 D C -1.011 175.261 176.300 -0.047 0.000 1.267 220 D CA -0.460 53.352 54.000 -0.313 0.000 0.933 220 D CB 2.165 42.829 40.800 -0.227 0.000 1.431 220 D HN 0.561 nan 8.370 nan 0.000 0.504 221 M N 1.361 120.933 119.600 -0.046 0.000 2.239 221 M HA 0.267 4.759 4.480 0.020 0.000 0.348 221 M C 1.147 177.459 176.300 0.020 0.000 1.239 221 M CA -0.036 55.273 55.300 0.016 0.000 1.114 221 M CB 0.527 33.129 32.600 0.002 0.000 1.641 221 M HN 0.577 nan 8.290 nan 0.000 0.453 222 A N 2.817 125.666 122.820 0.047 0.000 1.930 222 A HA 0.001 4.333 4.320 0.020 0.000 0.217 222 A C 1.360 178.970 177.584 0.045 0.000 1.175 222 A CA 1.957 54.020 52.037 0.044 0.000 0.627 222 A CB -1.224 17.810 19.000 0.058 0.000 0.815 222 A HN 0.944 nan 8.150 nan 0.000 0.443 223 H N 0.000 119.106 119.070 0.060 0.000 2.539 223 H HA 0.000 4.568 4.556 0.020 0.000 0.296 223 H CA 0.000 56.084 56.048 0.060 0.000 1.023 223 H CB 0.000 29.807 29.762 0.075 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496