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 2i9l_1_F DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LAKPGASVKM ScKASGYTFT RYWMHWVKQR PGQGLEWIGY DATA SEQUENCE INPSTGYTEY NQKFKDKATL TADKSSSTVY MQLSSLTSED SAVYYcARTT DATA SEQUENCE VDGYDFAYWG QGTLVTVSAA KTTAPSVYPL APGSAAQTNS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSETVT DATA SEQUENCE cNVAHPASST KVDKKIVPR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.951 176.000 -0.082 0.000 1.003 1 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 1 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 2 V N 1.617 121.422 119.914 -0.181 0.000 2.637 2 V HA 0.282 4.401 4.120 -0.001 0.000 0.296 2 V C -0.197 175.765 176.094 -0.221 0.000 1.046 2 V CA 0.502 62.628 62.300 -0.291 0.000 1.066 2 V CB 1.052 32.311 31.823 -0.940 0.000 0.968 2 V HN 0.687 nan 8.190 nan 0.000 0.483 3 Q N 4.135 123.874 119.800 -0.102 0.000 2.353 3 Q HA 0.566 4.906 4.340 -0.001 0.000 0.275 3 Q C -2.098 173.899 176.000 -0.005 0.000 1.029 3 Q CA -0.741 55.033 55.803 -0.049 0.000 0.848 3 Q CB 2.189 30.904 28.738 -0.039 0.000 1.390 3 Q HN 0.695 nan 8.270 nan 0.000 0.401 4 L N 3.179 124.411 121.223 0.015 0.000 2.372 4 L HA 0.416 4.755 4.340 -0.001 0.000 0.273 4 L C -0.804 176.072 176.870 0.010 0.000 0.989 4 L CA -0.745 54.105 54.840 0.017 0.000 0.841 4 L CB 1.880 43.954 42.059 0.025 0.000 1.225 4 L HN 0.525 nan 8.230 nan 0.000 0.414 5 Q N 3.515 123.309 119.800 -0.010 0.000 2.398 5 Q HA 0.298 4.637 4.340 -0.001 0.000 0.251 5 Q C -0.882 175.117 176.000 -0.001 0.000 0.999 5 Q CA -0.118 55.683 55.803 -0.005 0.000 0.874 5 Q CB 1.010 29.738 28.738 -0.018 0.000 1.215 5 Q HN 0.460 nan 8.270 nan 0.000 0.470 6 Q N 1.579 121.390 119.800 0.017 0.000 2.259 6 Q HA 0.374 4.714 4.340 -0.001 0.000 0.246 6 Q C 0.084 176.110 176.000 0.043 0.000 0.920 6 Q CA -0.433 55.393 55.803 0.038 0.000 0.895 6 Q CB 1.220 29.986 28.738 0.046 0.000 1.220 6 Q HN 0.871 nan 8.270 nan 0.000 0.439 7 S N 0.696 116.434 115.700 0.064 0.000 2.592 7 S HA 0.219 4.688 4.470 -0.001 0.000 0.256 7 S C 0.632 175.252 174.600 0.034 0.000 1.369 7 S CA -0.374 57.856 58.200 0.050 0.000 0.984 7 S CB 0.271 63.512 63.200 0.068 0.000 0.919 7 S HN 0.704 nan 8.310 nan 0.000 0.576 8 G N -0.402 108.409 108.800 0.018 0.000 2.621 8 G HA2 0.535 4.495 3.960 -0.001 0.000 0.271 8 G HA3 0.535 4.495 3.960 -0.001 0.000 0.271 8 G C 0.340 175.242 174.900 0.003 0.000 1.236 8 G CA -0.556 44.545 45.100 0.002 0.000 0.958 8 G HN 1.220 nan 8.290 nan 0.000 0.512 9 A N -0.755 122.058 122.820 -0.011 0.000 2.433 9 A HA 0.525 4.844 4.320 -0.001 0.000 0.250 9 A C 0.296 177.872 177.584 -0.013 0.000 1.113 9 A CA 0.625 52.655 52.037 -0.012 0.000 0.794 9 A CB 0.403 19.387 19.000 -0.027 0.000 1.067 9 A HN 0.715 nan 8.150 nan 0.000 0.510 10 E N -1.141 119.053 120.200 -0.010 0.000 2.366 10 E HA 0.569 4.918 4.350 -0.001 0.000 0.278 10 E C -1.804 174.791 176.600 -0.009 0.000 0.923 10 E CA -0.493 55.901 56.400 -0.010 0.000 0.761 10 E CB 1.611 31.306 29.700 -0.008 0.000 1.231 10 E HN 0.541 nan 8.360 nan 0.000 0.443 11 L N 2.926 124.148 121.223 -0.002 0.000 2.406 11 L HA 0.925 5.264 4.340 -0.001 0.000 0.272 11 L C -1.539 175.352 176.870 0.036 0.000 0.980 11 L CA -0.420 54.429 54.840 0.016 0.000 0.831 11 L CB 1.104 43.177 42.059 0.022 0.000 1.253 11 L HN 0.735 nan 8.230 nan 0.000 0.406 12 A N 5.353 128.200 122.820 0.045 0.000 2.469 12 A HA 0.736 5.056 4.320 -0.001 0.000 0.299 12 A C -1.035 176.584 177.584 0.058 0.000 1.098 12 A CA -0.815 51.245 52.037 0.039 0.000 0.737 12 A CB 1.765 20.773 19.000 0.014 0.000 1.312 12 A HN 0.616 nan 8.150 nan 0.000 0.414 13 K N 0.860 121.288 120.400 0.047 0.000 2.237 13 K HA 0.378 4.697 4.320 -0.001 0.000 0.270 13 K C -2.680 173.944 176.600 0.040 0.000 1.015 13 K CA -1.762 54.555 56.287 0.050 0.000 0.949 13 K CB 0.180 32.702 32.500 0.036 0.000 0.976 13 K HN 0.341 nan 8.250 nan 0.000 0.472 14 P HA -0.048 nan 4.420 nan 0.000 0.267 14 P C 0.770 178.083 177.300 0.022 0.000 1.200 14 P CA 0.935 64.057 63.100 0.036 0.000 0.772 14 P CB 0.393 32.115 31.700 0.038 0.000 0.855 15 G N 0.787 109.597 108.800 0.017 0.000 2.267 15 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.257 15 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.257 15 G C 0.604 175.503 174.900 -0.001 0.000 0.998 15 G CA 0.246 45.350 45.100 0.007 0.000 0.620 15 G HN 0.848 nan 8.290 nan 0.000 0.529 16 A N -0.132 122.688 122.820 0.000 0.000 2.260 16 A HA 0.884 5.203 4.320 -0.001 0.000 0.278 16 A C 0.936 178.507 177.584 -0.022 0.000 1.269 16 A CA 1.173 53.204 52.037 -0.009 0.000 0.824 16 A CB 0.520 19.518 19.000 -0.003 0.000 1.238 16 A HN 2.087 nan 8.150 nan 0.000 0.507 17 S N -2.489 113.190 115.700 -0.034 0.000 2.704 17 S HA 0.766 5.235 4.470 -0.001 0.000 0.296 17 S C -0.830 173.732 174.600 -0.063 0.000 1.138 17 S CA -0.041 58.126 58.200 -0.056 0.000 0.875 17 S CB 1.186 64.346 63.200 -0.066 0.000 1.151 17 S HN 2.172 nan 8.310 nan 0.000 0.500 18 V N -0.086 119.773 119.914 -0.091 0.000 3.204 18 V HA 0.795 4.914 4.120 -0.001 0.000 0.298 18 V C -2.081 173.938 176.094 -0.125 0.000 1.328 18 V CA -0.667 61.577 62.300 -0.094 0.000 1.035 18 V CB 2.185 33.954 31.823 -0.090 0.000 1.095 18 V HN 1.219 nan 8.190 nan 0.000 0.442 19 K N 5.666 126.004 120.400 -0.103 0.000 2.640 19 K HA 0.620 4.939 4.320 -0.001 0.000 0.245 19 K C -0.816 175.761 176.600 -0.038 0.000 0.962 19 K CA -0.603 55.621 56.287 -0.105 0.000 0.896 19 K CB 1.457 33.892 32.500 -0.108 0.000 1.147 19 K HN 0.819 nan 8.250 nan 0.000 0.445 20 M N 1.525 121.092 119.600 -0.055 0.000 2.267 20 M HA 0.337 4.816 4.480 -0.001 0.000 0.303 20 M C 0.297 176.710 176.300 0.189 0.000 1.164 20 M CA -0.481 54.852 55.300 0.055 0.000 1.060 20 M CB 1.515 34.150 32.600 0.059 0.000 1.455 20 M HN 0.679 nan 8.290 nan 0.000 0.483 21 S N -0.501 115.340 115.700 0.236 0.000 2.661 21 S HA 0.769 5.239 4.470 -0.001 0.000 0.285 21 S C -1.415 173.295 174.600 0.183 0.000 1.138 21 S CA -0.956 57.350 58.200 0.177 0.000 0.855 21 S CB 2.051 65.310 63.200 0.098 0.000 1.136 21 S HN 0.938 nan 8.310 nan 0.000 0.484 22 c N 1.663 120.293 118.600 0.051 0.000 2.705 22 c HA 0.764 5.333 4.570 -0.001 0.000 0.369 22 c C -1.216 172.831 174.090 -0.071 0.000 1.069 22 c CA -0.429 55.905 56.329 0.007 0.000 1.260 22 c CB 0.514 43.012 42.510 -0.019 0.000 1.764 22 c HN 1.065 nan 8.230 nan 0.000 0.469 23 K N 4.309 124.662 120.400 -0.079 0.000 2.263 23 K HA 0.788 5.107 4.320 -0.001 0.000 0.272 23 K C -0.195 176.340 176.600 -0.108 0.000 1.033 23 K CA 0.037 56.245 56.287 -0.132 0.000 0.884 23 K CB 1.192 33.624 32.500 -0.113 0.000 1.107 23 K HN 0.874 nan 8.250 nan 0.000 0.460 24 A N 3.115 125.842 122.820 -0.155 0.000 2.312 24 A HA 0.774 5.093 4.320 -0.001 0.000 0.328 24 A C -0.878 176.551 177.584 -0.257 0.000 1.158 24 A CA -0.278 51.698 52.037 -0.102 0.000 0.821 24 A CB 0.671 19.730 19.000 0.098 0.000 1.170 24 A HN 0.945 nan 8.150 nan 0.000 0.490 25 S N -0.556 115.003 115.700 -0.235 0.000 2.567 25 S HA 0.682 5.151 4.470 -0.001 0.000 0.270 25 S C 0.192 174.671 174.600 -0.201 0.000 1.152 25 S CA 0.111 58.147 58.200 -0.272 0.000 0.835 25 S CB 0.936 64.035 63.200 -0.169 0.000 1.115 25 S HN 2.622 nan 8.310 nan 0.000 0.459 26 G N 0.070 108.762 108.800 -0.181 0.000 2.141 26 G HA2 0.004 3.963 3.960 -0.001 0.000 0.231 26 G HA3 0.004 3.963 3.960 -0.001 0.000 0.231 26 G C -0.324 174.595 174.900 0.032 0.000 0.984 26 G CA 0.805 45.866 45.100 -0.065 0.000 0.660 26 G HN 2.255 nan 8.290 nan 0.000 0.525 27 Y N -3.056 117.199 120.300 -0.076 0.000 2.732 27 Y HA 0.613 5.162 4.550 -0.001 0.000 0.342 27 Y C -0.078 175.845 175.900 0.039 0.000 1.203 27 Y CA -0.893 57.177 58.100 -0.050 0.000 1.092 27 Y CB 0.143 38.487 38.460 -0.193 0.000 1.345 27 Y HN 0.218 nan 8.280 nan 0.000 0.458 28 T N 4.010 118.715 114.554 0.252 0.000 2.765 28 T HA 0.014 4.363 4.350 -0.001 0.000 0.284 28 T C 0.654 175.520 174.700 0.277 0.000 0.946 28 T CA 0.181 62.396 62.100 0.191 0.000 1.185 28 T CB -0.121 68.879 68.868 0.219 0.000 0.887 28 T HN 0.614 nan 8.240 nan 0.000 0.532 29 F N 4.098 123.969 119.950 -0.132 0.000 2.115 29 F HA -0.196 4.330 4.527 -0.001 0.000 0.300 29 F C 2.513 178.397 175.800 0.140 0.000 1.092 29 F CA 2.098 60.055 58.000 -0.071 0.000 1.245 29 F CB -0.821 38.097 39.000 -0.135 0.000 0.995 29 F HN 0.620 nan 8.300 nan 0.000 0.481 30 T N -2.014 112.551 114.554 0.017 0.000 3.215 30 T HA 0.046 4.395 4.350 -0.001 0.000 0.254 30 T C 1.606 176.224 174.700 -0.137 0.000 1.149 30 T CA 0.120 62.140 62.100 -0.134 0.000 1.042 30 T CB -0.305 68.533 68.868 -0.050 0.000 0.966 30 T HN 0.143 nan 8.240 nan 0.000 0.534 31 R N -0.074 120.439 120.500 0.022 0.000 2.312 31 R HA 0.309 4.648 4.340 -0.001 0.000 0.205 31 R C -0.755 175.279 176.300 -0.444 0.000 0.904 31 R CA 0.134 56.147 56.100 -0.145 0.000 1.052 31 R CB 0.089 30.393 30.300 0.008 0.000 1.014 31 R HN 0.477 nan 8.270 nan 0.000 0.503 32 Y N -1.764 118.395 120.300 -0.234 0.000 2.588 32 Y HA 0.355 4.905 4.550 -0.001 0.000 0.343 32 Y C 0.091 175.852 175.900 -0.232 0.000 1.065 32 Y CA -1.701 56.275 58.100 -0.207 0.000 1.038 32 Y CB 0.910 39.303 38.460 -0.112 0.000 1.297 32 Y HN -0.156 nan 8.280 nan 0.000 0.467 33 W N 2.068 123.465 121.300 0.163 0.000 2.237 33 W HA 0.452 5.112 4.660 -0.001 0.000 0.335 33 W C -0.521 176.105 176.519 0.179 0.000 1.230 33 W CA -0.559 56.884 57.345 0.163 0.000 1.253 33 W CB 1.478 31.051 29.460 0.189 0.000 1.129 33 W HN 0.375 nan 8.180 nan 0.000 0.590 34 M N 2.408 122.225 119.600 0.362 0.000 2.085 34 M HA 0.275 4.754 4.480 -0.001 0.000 0.309 34 M C -0.654 175.734 176.300 0.146 0.000 0.947 34 M CA -0.044 55.371 55.300 0.192 0.000 0.918 34 M CB 0.646 33.326 32.600 0.132 0.000 1.504 34 M HN 0.243 nan 8.290 nan 0.000 0.420 35 H N 2.314 121.298 119.070 -0.142 0.000 2.502 35 H HA 0.420 4.975 4.556 -0.001 0.000 0.338 35 H C -1.410 173.670 175.328 -0.413 0.000 1.155 35 H CA -0.328 55.617 56.048 -0.171 0.000 1.237 35 H CB 1.308 30.791 29.762 -0.466 0.000 1.534 35 H HN 0.652 nan 8.280 nan 0.000 0.523 36 W N 1.012 122.205 121.300 -0.179 0.000 2.736 36 W HA 0.472 5.132 4.660 -0.001 0.000 0.335 36 W C -0.925 175.516 176.519 -0.131 0.000 1.059 36 W CA -0.411 56.846 57.345 -0.147 0.000 1.226 36 W CB 1.585 30.962 29.460 -0.138 0.000 1.416 36 W HN 0.151 nan 8.180 nan 0.000 0.505 37 V N 2.545 122.601 119.914 0.237 0.000 2.841 37 V HA 0.458 4.577 4.120 -0.001 0.000 0.310 37 V C -0.489 175.763 176.094 0.265 0.000 1.090 37 V CA -1.563 60.899 62.300 0.270 0.000 0.930 37 V CB 1.833 33.897 31.823 0.401 0.000 1.014 37 V HN 0.441 nan 8.190 nan 0.000 0.425 38 K N 2.950 123.419 120.400 0.115 0.000 2.156 38 K HA 0.736 5.055 4.320 -0.001 0.000 0.254 38 K C -0.872 175.729 176.600 0.001 0.000 0.950 38 K CA -0.584 55.622 56.287 -0.135 0.000 0.849 38 K CB 1.737 34.121 32.500 -0.195 0.000 1.100 38 K HN 0.764 nan 8.250 nan 0.000 0.434 39 Q N 3.609 123.339 119.800 -0.117 0.000 2.406 39 Q HA 0.210 4.549 4.340 -0.001 0.000 0.244 39 Q C -1.396 174.580 176.000 -0.041 0.000 0.884 39 Q CA -0.595 55.216 55.803 0.013 0.000 0.813 39 Q CB 1.114 29.941 28.738 0.148 0.000 1.368 39 Q HN 0.621 nan 8.270 nan 0.000 0.439 40 R N 3.159 123.658 120.500 -0.001 0.000 2.594 40 R HA 0.257 4.596 4.340 -0.001 0.000 0.272 40 R C -2.285 174.029 176.300 0.024 0.000 1.074 40 R CA -1.514 54.592 56.100 0.010 0.000 1.105 40 R CB 0.042 30.368 30.300 0.044 0.000 1.008 40 R HN 0.396 nan 8.270 nan 0.000 0.472 41 P HA -0.069 nan 4.420 nan 0.000 0.260 41 P C 0.296 177.619 177.300 0.038 0.000 1.185 41 P CA 1.212 64.330 63.100 0.031 0.000 0.763 41 P CB 0.396 32.119 31.700 0.039 0.000 0.776 42 G N 1.935 110.756 108.800 0.035 0.000 2.147 42 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.244 42 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.244 42 G C -0.047 174.875 174.900 0.036 0.000 1.005 42 G CA -0.254 44.866 45.100 0.033 0.000 0.713 42 G HN 0.561 nan 8.290 nan 0.000 0.515 43 Q N -1.220 118.605 119.800 0.042 0.000 2.587 43 Q HA 0.643 4.983 4.340 -0.001 0.000 0.293 43 Q C 0.731 176.764 176.000 0.056 0.000 1.083 43 Q CA -0.649 55.184 55.803 0.049 0.000 0.792 43 Q CB 1.531 30.303 28.738 0.057 0.000 1.484 43 Q HN 0.433 nan 8.270 nan 0.000 0.446 44 G N 0.090 108.929 108.800 0.065 0.000 2.621 44 G HA2 0.382 4.342 3.960 -0.001 0.000 0.271 44 G HA3 0.382 4.342 3.960 -0.001 0.000 0.271 44 G C -0.597 174.368 174.900 0.108 0.000 1.236 44 G CA -0.436 44.708 45.100 0.074 0.000 0.958 44 G HN 0.195 nan 8.290 nan 0.000 0.512 45 L N -0.215 121.082 121.223 0.124 0.000 2.452 45 L HA 0.423 4.763 4.340 -0.001 0.000 0.267 45 L C 0.542 177.555 176.870 0.239 0.000 1.188 45 L CA 0.093 55.047 54.840 0.189 0.000 0.821 45 L CB 1.073 43.254 42.059 0.205 0.000 1.102 45 L HN 0.704 nan 8.230 nan 0.000 0.470 46 E N 0.976 121.355 120.200 0.299 0.000 2.294 46 E HA 0.127 4.477 4.350 -0.001 0.000 0.272 46 E C -1.737 175.131 176.600 0.447 0.000 0.896 46 E CA -0.706 55.914 56.400 0.366 0.000 0.802 46 E CB 0.774 30.686 29.700 0.354 0.000 1.267 46 E HN 0.474 nan 8.360 nan 0.000 0.406 47 W N 6.110 127.612 121.300 0.337 0.000 2.210 47 W HA 0.182 4.842 4.660 -0.001 0.000 0.330 47 W C -0.277 176.478 176.519 0.393 0.000 1.334 47 W CA 0.109 57.664 57.345 0.350 0.000 1.227 47 W CB 0.521 30.197 29.460 0.360 0.000 1.178 47 W HN 0.677 nan 8.180 nan 0.000 0.560 48 I N 3.964 124.233 120.570 -0.502 0.000 3.132 48 I HA 0.523 4.692 4.170 -0.001 0.000 0.255 48 I C 1.380 176.956 176.117 -0.901 0.000 1.118 48 I CA 0.947 61.934 61.300 -0.521 0.000 1.463 48 I CB -0.789 36.893 38.000 -0.529 0.000 1.356 48 I HN 0.532 nan 8.210 nan 0.000 0.463 49 G N -1.024 107.026 108.800 -1.251 0.000 2.430 49 G HA2 0.496 4.456 3.960 -0.001 0.000 0.300 49 G HA3 0.496 4.456 3.960 -0.001 0.000 0.300 49 G C -2.089 172.533 174.900 -0.464 0.000 1.330 49 G CA -0.297 44.157 45.100 -1.077 0.000 0.813 49 G HN 0.138 nan 8.290 nan 0.000 0.487 50 Y N -1.241 118.802 120.300 -0.429 0.000 2.625 50 Y HA 0.875 5.424 4.550 -0.001 0.000 0.338 50 Y C -1.284 174.471 175.900 -0.241 0.000 1.123 50 Y CA -1.588 56.285 58.100 -0.379 0.000 1.046 50 Y CB 1.916 39.884 38.460 -0.819 0.000 1.299 50 Y HN 0.880 nan 8.280 nan 0.000 0.464 51 I N 2.393 122.978 120.570 0.026 0.000 2.827 51 I HA 0.392 4.561 4.170 -0.001 0.000 0.298 51 I C -1.793 174.477 176.117 0.256 0.000 1.235 51 I CA -0.848 60.444 61.300 -0.013 0.000 1.021 51 I CB 2.129 40.110 38.000 -0.031 0.000 1.259 51 I HN 0.876 nan 8.210 nan 0.000 0.427 52 N N 7.791 126.627 118.700 0.226 0.000 2.500 52 N HA 0.356 5.096 4.740 -0.001 0.000 0.236 52 N C -2.173 173.302 175.510 -0.057 0.000 1.022 52 N CA -2.134 50.976 53.050 0.100 0.000 0.935 52 N CB 1.630 40.238 38.487 0.201 0.000 1.147 52 N HN 0.347 nan 8.380 nan 0.000 0.512 53 P HA -0.175 nan 4.420 nan 0.000 0.216 53 P C 1.378 178.572 177.300 -0.177 0.000 1.154 53 P CA 1.211 64.127 63.100 -0.306 0.000 0.865 53 P CB 0.346 31.479 31.700 -0.946 0.000 0.789 54 S N -1.787 113.790 115.700 -0.205 0.000 2.402 54 S HA -0.104 4.365 4.470 -0.001 0.000 0.229 54 S C 1.691 176.270 174.600 -0.035 0.000 1.021 54 S CA 1.948 60.081 58.200 -0.112 0.000 0.974 54 S CB -0.886 62.221 63.200 -0.154 0.000 0.800 54 S HN 0.345 nan 8.310 nan 0.000 0.484 55 T N -4.149 110.400 114.554 -0.008 0.000 2.975 55 T HA 0.466 4.815 4.350 -0.001 0.000 0.261 55 T C 1.442 176.190 174.700 0.081 0.000 0.984 55 T CA 0.888 63.016 62.100 0.047 0.000 0.911 55 T CB 0.315 69.228 68.868 0.074 0.000 1.127 55 T HN 0.777 nan 8.240 nan 0.000 0.514 56 G N 1.107 109.949 108.800 0.071 0.000 2.179 56 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.260 56 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.260 56 G C -0.080 174.854 174.900 0.057 0.000 0.977 56 G CA 0.170 45.306 45.100 0.061 0.000 0.641 56 G HN 0.848 nan 8.290 nan 0.000 0.533 57 Y N 2.857 123.158 120.300 0.002 0.000 2.610 57 Y HA 0.425 4.975 4.550 -0.001 0.000 0.332 57 Y C 0.945 176.767 175.900 -0.129 0.000 1.201 57 Y CA 0.883 58.974 58.100 -0.014 0.000 1.465 57 Y CB 0.666 39.156 38.460 0.050 0.000 1.283 57 Y HN 0.509 nan 8.280 nan 0.000 0.563 58 T N 3.322 117.272 114.554 -1.008 0.000 2.896 58 T HA 0.563 4.912 4.350 -0.001 0.000 0.297 58 T C -1.239 172.797 174.700 -1.106 0.000 1.108 58 T CA -1.129 60.375 62.100 -0.993 0.000 1.004 58 T CB 2.147 70.636 68.868 -0.633 0.000 1.159 58 T HN 0.740 nan 8.240 nan 0.000 0.499 59 E N 0.590 120.156 120.200 -1.057 0.000 2.304 59 E HA 0.492 4.842 4.350 -0.001 0.000 0.277 59 E C -1.837 174.505 176.600 -0.430 0.000 0.898 59 E CA -0.761 55.351 56.400 -0.479 0.000 0.764 59 E CB 1.752 31.363 29.700 -0.149 0.000 1.216 59 E HN 0.746 nan 8.360 nan 0.000 0.419 60 Y N 1.232 121.522 120.300 -0.017 0.000 2.587 60 Y HA 0.337 4.887 4.550 -0.001 0.000 0.337 60 Y C 0.607 176.596 175.900 0.149 0.000 1.065 60 Y CA -1.233 56.835 58.100 -0.053 0.000 1.126 60 Y CB 1.006 39.428 38.460 -0.063 0.000 1.279 60 Y HN 0.458 nan 8.280 nan 0.000 0.489 61 N N 1.573 120.437 118.700 0.274 0.000 2.497 61 N HA -0.067 4.672 4.740 -0.001 0.000 0.268 61 N C 0.815 176.493 175.510 0.280 0.000 1.171 61 N CA 0.239 53.553 53.050 0.440 0.000 0.948 61 N CB 1.412 40.206 38.487 0.513 0.000 1.069 61 N HN 0.762 nan 8.380 nan 0.000 0.460 62 Q N 3.668 123.597 119.800 0.214 0.000 2.173 62 Q HA -0.223 4.116 4.340 -0.001 0.000 0.208 62 Q C 1.541 177.548 176.000 0.011 0.000 0.989 62 Q CA 1.871 57.738 55.803 0.107 0.000 0.872 62 Q CB -0.131 28.658 28.738 0.085 0.000 0.909 62 Q HN 0.772 nan 8.270 nan 0.000 0.420 63 K N -1.468 118.886 120.400 -0.077 0.000 2.209 63 K HA -0.131 4.188 4.320 -0.001 0.000 0.204 63 K C 0.567 176.894 176.600 -0.455 0.000 1.048 63 K CA 1.172 57.270 56.287 -0.315 0.000 0.940 63 K CB -0.021 32.171 32.500 -0.513 0.000 0.729 63 K HN 0.230 nan 8.250 nan 0.000 0.451 64 F N 0.296 120.274 119.950 0.047 0.000 2.682 64 F HA 0.250 4.776 4.527 -0.001 0.000 0.308 64 F C 1.672 177.424 175.800 -0.080 0.000 1.093 64 F CA -0.272 57.731 58.000 0.005 0.000 1.244 64 F CB 0.163 39.179 39.000 0.027 0.000 1.052 64 F HN -0.096 nan 8.300 nan 0.000 0.573 65 K N 0.789 121.212 120.400 0.040 0.000 2.127 65 K HA -0.247 4.073 4.320 -0.001 0.000 0.212 65 K C 0.843 177.308 176.600 -0.225 0.000 1.050 65 K CA 2.341 58.546 56.287 -0.136 0.000 0.929 65 K CB -0.093 32.367 32.500 -0.066 0.000 0.715 65 K HN 0.127 nan 8.250 nan 0.000 0.457 66 D N -1.110 119.222 120.400 -0.114 0.000 2.369 66 D HA -0.000 4.639 4.640 -0.001 0.000 0.211 66 D C 1.269 177.519 176.300 -0.084 0.000 1.077 66 D CA 0.432 54.365 54.000 -0.111 0.000 0.842 66 D CB 0.618 41.376 40.800 -0.070 0.000 0.947 66 D HN 0.271 nan 8.370 nan 0.000 0.509 67 K N 0.491 120.867 120.400 -0.040 0.000 2.240 67 K HA 0.237 4.557 4.320 -0.001 0.000 0.202 67 K C 0.526 177.082 176.600 -0.073 0.000 1.053 67 K CA 0.211 56.494 56.287 -0.006 0.000 0.973 67 K CB 0.632 33.210 32.500 0.130 0.000 0.924 67 K HN -0.057 nan 8.250 nan 0.000 0.477 68 A N 0.385 123.151 122.820 -0.090 0.000 2.306 68 A HA 0.598 4.917 4.320 -0.001 0.000 0.330 68 A C -1.026 176.446 177.584 -0.187 0.000 1.146 68 A CA -0.503 51.444 52.037 -0.150 0.000 0.827 68 A CB 1.345 20.270 19.000 -0.126 0.000 1.178 68 A HN 0.222 nan 8.150 nan 0.000 0.490 69 T N 2.268 116.741 114.554 -0.134 0.000 3.031 69 T HA 0.470 4.820 4.350 -0.001 0.000 0.305 69 T C -1.054 173.613 174.700 -0.056 0.000 0.985 69 T CA -0.316 61.753 62.100 -0.051 0.000 1.008 69 T CB 0.699 69.498 68.868 -0.116 0.000 1.005 69 T HN 0.344 nan 8.240 nan 0.000 0.444 70 L N 3.802 125.051 121.223 0.043 0.000 2.307 70 L HA 0.806 5.146 4.340 -0.001 0.000 0.282 70 L C 0.847 177.712 176.870 -0.007 0.000 1.051 70 L CA -0.037 54.743 54.840 -0.100 0.000 0.804 70 L CB 1.387 43.331 42.059 -0.191 0.000 1.197 70 L HN 0.935 nan 8.230 nan 0.000 0.431 71 T N -0.170 114.414 114.554 0.051 0.000 2.864 71 T HA 0.975 5.324 4.350 -0.001 0.000 0.299 71 T C -0.971 173.858 174.700 0.216 0.000 1.166 71 T CA -0.694 61.479 62.100 0.122 0.000 1.007 71 T CB 2.066 71.005 68.868 0.119 0.000 1.219 71 T HN 0.812 nan 8.240 nan 0.000 0.506 72 A N 0.781 123.736 122.820 0.224 0.000 2.520 72 A HA 0.717 5.036 4.320 -0.001 0.000 0.298 72 A C -1.730 176.018 177.584 0.274 0.000 1.051 72 A CA -0.754 51.448 52.037 0.275 0.000 0.690 72 A CB 1.893 21.050 19.000 0.263 0.000 1.281 72 A HN 0.943 nan 8.150 nan 0.000 0.402 73 D N 1.290 121.850 120.400 0.266 0.000 2.461 73 D HA 0.380 5.019 4.640 -0.001 0.000 0.240 73 D C 0.755 177.139 176.300 0.140 0.000 1.094 73 D CA -0.304 53.810 54.000 0.190 0.000 0.868 73 D CB 0.991 41.906 40.800 0.191 0.000 1.062 73 D HN 0.427 nan 8.370 nan 0.000 0.530 74 K N 1.037 121.560 120.400 0.206 0.000 2.152 74 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 74 K C 1.839 178.459 176.600 0.034 0.000 1.048 74 K CA 1.413 57.835 56.287 0.225 0.000 0.933 74 K CB 0.078 32.702 32.500 0.206 0.000 0.721 74 K HN 0.511 nan 8.250 nan 0.000 0.447 75 S N 0.255 115.962 115.700 0.011 0.000 2.423 75 S HA -0.113 4.356 4.470 -0.001 0.000 0.231 75 S C 1.891 176.437 174.600 -0.089 0.000 1.014 75 S CA 1.404 59.588 58.200 -0.027 0.000 0.965 75 S CB -0.110 63.087 63.200 -0.004 0.000 0.785 75 S HN 0.285 nan 8.310 nan 0.000 0.495 76 S N -0.228 115.395 115.700 -0.130 0.000 2.539 76 S HA 0.326 4.795 4.470 -0.001 0.000 0.221 76 S C 0.562 174.930 174.600 -0.387 0.000 0.987 76 S CA 0.230 58.319 58.200 -0.184 0.000 0.929 76 S CB -0.323 62.819 63.200 -0.096 0.000 0.832 76 S HN 0.402 nan 8.310 nan 0.000 0.492 77 S N 0.777 116.080 115.700 -0.662 0.000 3.614 77 S HA -0.129 4.341 4.470 -0.001 0.000 0.360 77 S C -0.044 173.813 174.600 -1.239 0.000 1.023 77 S CA 1.041 58.335 58.200 -1.511 0.000 1.114 77 S CB -2.241 60.377 63.200 -0.971 0.000 0.907 77 S HN 0.911 nan 8.310 nan 0.000 0.470 78 T N 0.095 114.196 114.554 -0.755 0.000 2.900 78 T HA 0.648 4.998 4.350 -0.001 0.000 0.295 78 T C -0.552 173.999 174.700 -0.248 0.000 1.044 78 T CA -0.480 61.363 62.100 -0.429 0.000 0.995 78 T CB 1.560 70.163 68.868 -0.442 0.000 1.072 78 T HN 0.093 nan 8.240 nan 0.000 0.473 79 V N 4.740 124.577 119.914 -0.129 0.000 2.555 79 V HA 0.564 4.684 4.120 -0.001 0.000 0.302 79 V C -1.217 174.833 176.094 -0.074 0.000 1.038 79 V CA -0.733 61.598 62.300 0.052 0.000 0.887 79 V CB 1.310 33.346 31.823 0.355 0.000 0.991 79 V HN 0.868 nan 8.190 nan 0.000 0.434 80 Y N 3.572 123.972 120.300 0.168 0.000 2.446 80 Y HA 0.703 5.252 4.550 -0.001 0.000 0.338 80 Y C 0.203 175.933 175.900 -0.283 0.000 1.055 80 Y CA -0.939 57.164 58.100 0.004 0.000 1.101 80 Y CB 1.784 40.223 38.460 -0.035 0.000 1.221 80 Y HN 0.371 nan 8.280 nan 0.000 0.460 81 M N 3.248 122.599 119.600 -0.415 0.000 2.204 81 M HA 0.282 4.761 4.480 -0.001 0.000 0.293 81 M C -1.605 174.409 176.300 -0.477 0.000 0.994 81 M CA -0.473 54.329 55.300 -0.830 0.000 0.925 81 M CB 2.085 33.516 32.600 -1.949 0.000 1.577 81 M HN 0.899 nan 8.290 nan 0.000 0.439 82 Q N 5.173 124.763 119.800 -0.350 0.000 2.331 82 Q HA 0.658 4.997 4.340 -0.001 0.000 0.267 82 Q C -2.053 173.794 176.000 -0.256 0.000 1.006 82 Q CA -0.608 55.040 55.803 -0.258 0.000 0.818 82 Q CB 2.009 30.639 28.738 -0.179 0.000 1.276 82 Q HN 0.785 nan 8.270 nan 0.000 0.450 83 L N 2.849 123.923 121.223 -0.248 0.000 2.317 83 L HA 0.578 4.917 4.340 -0.001 0.000 0.281 83 L C -0.237 176.554 176.870 -0.132 0.000 1.024 83 L CA -0.631 54.085 54.840 -0.206 0.000 0.810 83 L CB 1.910 43.813 42.059 -0.261 0.000 1.240 83 L HN 0.774 nan 8.230 nan 0.000 0.427 84 S N -0.208 115.435 115.700 -0.094 0.000 2.638 84 S HA 0.517 4.987 4.470 -0.001 0.000 0.302 84 S C -0.030 174.547 174.600 -0.037 0.000 1.096 84 S CA -0.772 57.388 58.200 -0.067 0.000 0.953 84 S CB 1.741 64.898 63.200 -0.072 0.000 1.107 84 S HN 0.562 nan 8.310 nan 0.000 0.503 85 S N 0.413 116.096 115.700 -0.028 0.000 3.405 85 S HA -0.123 4.346 4.470 -0.001 0.000 0.373 85 S C 0.205 174.807 174.600 0.004 0.000 0.939 85 S CA 0.196 58.389 58.200 -0.011 0.000 1.295 85 S CB -1.950 61.243 63.200 -0.011 0.000 0.919 85 S HN 0.610 nan 8.310 nan 0.000 0.535 86 L N 1.142 122.368 121.223 0.005 0.000 2.467 86 L HA 0.474 4.813 4.340 -0.001 0.000 0.270 86 L C 1.116 178.009 176.870 0.038 0.000 1.205 86 L CA 0.380 55.234 54.840 0.024 0.000 0.828 86 L CB 0.528 42.599 42.059 0.019 0.000 1.101 86 L HN 0.627 nan 8.230 nan 0.000 0.479 87 T N -3.133 111.456 114.554 0.057 0.000 2.816 87 T HA 0.186 4.535 4.350 -0.001 0.000 0.299 87 T C 0.759 175.505 174.700 0.076 0.000 1.230 87 T CA -0.129 62.007 62.100 0.060 0.000 1.007 87 T CB 1.383 70.284 68.868 0.056 0.000 1.289 87 T HN 0.600 nan 8.240 nan 0.000 0.508 88 S N 0.033 115.777 115.700 0.073 0.000 2.419 88 S HA -0.132 4.337 4.470 -0.001 0.000 0.235 88 S C 1.400 176.054 174.600 0.091 0.000 1.019 88 S CA 1.195 59.445 58.200 0.083 0.000 0.982 88 S CB -0.711 62.533 63.200 0.074 0.000 0.789 88 S HN 0.704 nan 8.310 nan 0.000 0.490 89 E N 1.316 121.570 120.200 0.089 0.000 2.338 89 E HA -0.049 4.300 4.350 -0.001 0.000 0.197 89 E C 0.875 177.558 176.600 0.138 0.000 1.007 89 E CA 0.668 57.130 56.400 0.102 0.000 0.849 89 E CB -0.289 29.467 29.700 0.092 0.000 0.774 89 E HN 0.677 nan 8.360 nan 0.000 0.506 90 D N 0.145 120.634 120.400 0.148 0.000 2.349 90 D HA 0.010 4.649 4.640 -0.001 0.000 0.215 90 D C -0.003 176.434 176.300 0.228 0.000 1.016 90 D CA 0.179 54.304 54.000 0.208 0.000 0.870 90 D CB 0.257 41.157 40.800 0.166 0.000 0.917 90 D HN -0.132 nan 8.370 nan 0.000 0.524 91 S N 0.868 116.661 115.700 0.155 0.000 2.466 91 S HA 0.462 4.931 4.470 -0.001 0.000 0.286 91 S C 0.271 174.926 174.600 0.091 0.000 1.221 91 S CA -0.296 57.984 58.200 0.133 0.000 1.091 91 S CB 0.838 64.101 63.200 0.104 0.000 0.956 91 S HN 0.333 nan 8.310 nan 0.000 0.501 92 A N 2.680 125.544 122.820 0.074 0.000 2.483 92 A HA 0.644 4.963 4.320 -0.001 0.000 0.294 92 A C -0.817 176.666 177.584 -0.168 0.000 1.077 92 A CA -0.773 51.205 52.037 -0.098 0.000 0.633 92 A CB 0.383 19.237 19.000 -0.243 0.000 1.318 92 A HN 1.071 nan 8.150 nan 0.000 0.455 93 V N -1.417 118.333 119.914 -0.272 0.000 2.427 93 V HA 0.813 4.932 4.120 -0.001 0.000 0.286 93 V C -1.036 174.764 176.094 -0.490 0.000 1.034 93 V CA -0.581 61.555 62.300 -0.273 0.000 0.893 93 V CB 0.605 32.259 31.823 -0.282 0.000 0.982 93 V HN 0.738 nan 8.190 nan 0.000 0.452 94 Y N 3.840 124.041 120.300 -0.166 0.000 2.341 94 Y HA 0.709 5.259 4.550 -0.001 0.000 0.337 94 Y C -0.460 175.390 175.900 -0.085 0.000 1.014 94 Y CA -0.468 57.625 58.100 -0.010 0.000 1.111 94 Y CB 1.769 40.320 38.460 0.152 0.000 1.194 94 Y HN 0.673 nan 8.280 nan 0.000 0.462 95 Y N 1.674 122.120 120.300 0.243 0.000 2.409 95 Y HA 0.565 5.114 4.550 -0.001 0.000 0.339 95 Y C 0.081 175.786 175.900 -0.325 0.000 1.033 95 Y CA -1.350 56.797 58.100 0.079 0.000 1.094 95 Y CB 1.346 39.997 38.460 0.319 0.000 1.210 95 Y HN 0.684 nan 8.280 nan 0.000 0.456 96 c N 0.644 118.941 118.600 -0.505 0.000 2.391 96 c HA 1.016 5.585 4.570 -0.001 0.000 0.339 96 c C -0.114 173.598 174.090 -0.628 0.000 1.205 96 c CA -0.904 54.776 56.329 -1.081 0.000 1.937 96 c CB 0.302 41.948 42.510 -1.440 0.000 2.341 96 c HN 1.004 nan 8.230 nan 0.000 0.516 97 A N 2.651 125.036 122.820 -0.725 0.000 2.486 97 A HA 0.804 5.124 4.320 -0.001 0.000 0.300 97 A C -0.687 176.652 177.584 -0.407 0.000 1.048 97 A CA -0.558 51.029 52.037 -0.751 0.000 0.696 97 A CB 1.160 19.224 19.000 -1.561 0.000 1.278 97 A HN 0.967 nan 8.150 nan 0.000 0.405 98 R N 1.265 121.640 120.500 -0.209 0.000 2.349 98 R HA 0.497 4.837 4.340 -0.001 0.000 0.299 98 R C 0.484 176.807 176.300 0.039 0.000 1.027 98 R CA 0.295 56.362 56.100 -0.054 0.000 0.958 98 R CB 0.956 31.164 30.300 -0.153 0.000 1.047 98 R HN 0.943 nan 8.270 nan 0.000 0.468 99 T N 0.143 114.821 114.554 0.206 0.000 2.754 99 T HA 0.132 4.481 4.350 -0.001 0.000 0.286 99 T C 0.923 175.785 174.700 0.269 0.000 0.997 99 T CA -0.548 61.708 62.100 0.259 0.000 0.982 99 T CB 0.890 69.966 68.868 0.346 0.000 1.027 99 T HN 0.656 nan 8.240 nan 0.000 0.529 100 T N -1.253 113.415 114.554 0.189 0.000 2.729 100 T HA 0.234 4.583 4.350 -0.001 0.000 0.298 100 T C 1.694 176.552 174.700 0.264 0.000 1.013 100 T CA -0.289 61.919 62.100 0.180 0.000 0.957 100 T CB -0.011 68.902 68.868 0.075 0.000 1.130 100 T HN 0.408 nan 8.240 nan 0.000 0.526 101 V N 1.732 121.764 119.914 0.196 0.000 2.343 101 V HA -0.146 3.973 4.120 -0.001 0.000 0.247 101 V C 2.530 178.677 176.094 0.088 0.000 1.051 101 V CA 2.320 64.665 62.300 0.073 0.000 1.036 101 V CB -1.456 30.397 31.823 0.050 0.000 0.654 101 V HN 1.055 nan 8.190 nan 0.000 0.451 102 D N 0.590 121.057 120.400 0.113 0.000 2.310 102 D HA 0.113 4.753 4.640 -0.001 0.000 0.212 102 D C 1.613 177.922 176.300 0.015 0.000 0.965 102 D CA 1.065 55.141 54.000 0.127 0.000 0.879 102 D CB -0.270 40.642 40.800 0.186 0.000 0.921 102 D HN 0.532 nan 8.370 nan 0.000 0.510 103 G N -0.940 107.884 108.800 0.040 0.000 2.136 103 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.242 103 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.242 103 G C 0.393 174.957 174.900 -0.560 0.000 0.989 103 G CA 0.510 45.494 45.100 -0.193 0.000 0.682 103 G HN 0.403 nan 8.290 nan 0.000 0.522 104 Y N 0.443 120.609 120.300 -0.223 0.000 2.535 104 Y HA 0.294 4.844 4.550 -0.001 0.000 0.266 104 Y C 1.279 176.917 175.900 -0.437 0.000 1.088 104 Y CA 0.507 58.413 58.100 -0.324 0.000 1.285 104 Y CB 0.674 38.971 38.460 -0.271 0.000 1.166 104 Y HN 0.222 nan 8.280 nan 0.000 0.525 105 D N -0.703 119.570 120.400 -0.211 0.000 2.419 105 D HA 0.251 4.890 4.640 -0.001 0.000 0.234 105 D C -1.278 174.896 176.300 -0.210 0.000 1.014 105 D CA -0.514 53.237 54.000 -0.414 0.000 0.919 105 D CB 1.769 42.421 40.800 -0.247 0.000 1.366 105 D HN -0.237 nan 8.370 nan 0.000 0.490 106 F N 1.039 120.890 119.950 -0.164 0.000 2.368 106 F HA 0.346 4.872 4.527 -0.001 0.000 0.362 106 F C 1.228 176.956 175.800 -0.120 0.000 1.137 106 F CA -1.125 56.729 58.000 -0.243 0.000 1.161 106 F CB 0.454 39.186 39.000 -0.446 0.000 1.265 106 F HN 0.393 nan 8.300 nan 0.000 0.530 107 A N 3.014 125.820 122.820 -0.024 0.000 1.935 107 A HA 0.066 4.386 4.320 -0.001 0.000 0.214 107 A C -0.161 177.153 177.584 -0.450 0.000 1.178 107 A CA 1.039 52.909 52.037 -0.279 0.000 0.640 107 A CB -0.268 18.467 19.000 -0.442 0.000 0.825 107 A HN 0.539 nan 8.150 nan 0.000 0.447 108 Y N -2.815 117.496 120.300 0.017 0.000 2.462 108 Y HA 0.531 5.080 4.550 -0.001 0.000 0.346 108 Y C -0.901 174.989 175.900 -0.018 0.000 0.976 108 Y CA -1.180 56.961 58.100 0.069 0.000 1.044 108 Y CB 1.194 39.626 38.460 -0.047 0.000 1.230 108 Y HN 0.293 nan 8.280 nan 0.000 0.455 109 W N 0.501 121.871 121.300 0.116 0.000 2.799 109 W HA 0.731 5.391 4.660 -0.001 0.000 0.349 109 W C 0.335 176.888 176.519 0.056 0.000 1.100 109 W CA -1.218 56.147 57.345 0.033 0.000 1.174 109 W CB 1.338 30.776 29.460 -0.038 0.000 1.427 109 W HN 0.698 nan 8.180 nan 0.000 0.547 110 G N 0.663 109.640 108.800 0.296 0.000 2.543 110 G HA2 0.287 4.246 3.960 -0.001 0.000 0.290 110 G HA3 0.287 4.246 3.960 -0.001 0.000 0.290 110 G C 0.512 175.590 174.900 0.296 0.000 1.310 110 G CA -0.396 44.822 45.100 0.197 0.000 1.025 110 G HN 0.488 nan 8.290 nan 0.000 0.502 111 Q N -0.542 119.369 119.800 0.186 0.000 2.432 111 Q HA 0.262 4.602 4.340 -0.001 0.000 0.205 111 Q C 0.872 176.963 176.000 0.151 0.000 0.945 111 Q CA 0.920 56.830 55.803 0.179 0.000 0.924 111 Q CB -0.127 28.665 28.738 0.090 0.000 1.016 111 Q HN 1.766 nan 8.270 nan 0.000 0.503 112 G N 0.074 108.911 108.800 0.063 0.000 2.663 112 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.686 112 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.686 112 G C -1.027 173.807 174.900 -0.110 0.000 1.246 112 G CA -0.322 44.627 45.100 -0.250 0.000 0.795 112 G HN 0.167 nan 8.290 nan 0.000 0.627 113 T N 1.515 116.020 114.554 -0.082 0.000 2.890 113 T HA 0.535 4.885 4.350 -0.001 0.000 0.295 113 T C 0.235 174.967 174.700 0.053 0.000 0.993 113 T CA -0.470 61.647 62.100 0.027 0.000 0.979 113 T CB 1.285 70.223 68.868 0.116 0.000 0.967 113 T HN 0.735 nan 8.240 nan 0.000 0.441 114 L N 4.748 125.979 121.223 0.013 0.000 2.349 114 L HA 0.676 5.015 4.340 -0.001 0.000 0.275 114 L C -0.891 176.019 176.870 0.067 0.000 1.115 114 L CA -0.345 54.509 54.840 0.023 0.000 0.820 114 L CB 0.650 42.694 42.059 -0.024 0.000 1.135 114 L HN 0.356 nan 8.230 nan 0.000 0.445 115 V N 3.350 123.338 119.914 0.123 0.000 2.588 115 V HA 0.427 4.546 4.120 -0.001 0.000 0.304 115 V C -0.239 175.904 176.094 0.082 0.000 1.042 115 V CA -0.534 61.829 62.300 0.105 0.000 0.877 115 V CB 2.108 34.019 31.823 0.146 0.000 0.996 115 V HN 0.794 nan 8.190 nan 0.000 0.425 116 T N 3.876 118.452 114.554 0.037 0.000 2.792 116 T HA 0.519 4.869 4.350 -0.001 0.000 0.280 116 T C -0.402 174.336 174.700 0.064 0.000 0.990 116 T CA -0.414 61.706 62.100 0.033 0.000 0.960 116 T CB 1.608 70.441 68.868 -0.058 0.000 0.939 116 T HN 0.335 nan 8.240 nan 0.000 0.439 117 V N 3.325 123.295 119.914 0.094 0.000 2.294 117 V HA 0.682 4.801 4.120 -0.001 0.000 0.272 117 V C 0.089 176.264 176.094 0.134 0.000 1.027 117 V CA -0.326 62.033 62.300 0.099 0.000 0.823 117 V CB 0.811 32.686 31.823 0.087 0.000 1.030 117 V HN 0.921 nan 8.190 nan 0.000 0.457 118 S N 3.012 118.812 115.700 0.166 0.000 2.537 118 S HA 0.677 5.146 4.470 -0.001 0.000 0.270 118 S C 0.714 175.413 174.600 0.165 0.000 1.142 118 S CA 0.251 58.576 58.200 0.209 0.000 0.870 118 S CB 2.099 65.553 63.200 0.423 0.000 1.112 118 S HN 0.821 nan 8.310 nan 0.000 0.466 119 A N 2.437 125.315 122.820 0.096 0.000 2.167 119 A HA 0.588 4.908 4.320 -0.001 0.000 0.214 119 A C 1.201 178.803 177.584 0.030 0.000 1.151 119 A CA 0.891 52.960 52.037 0.053 0.000 0.735 119 A CB -0.844 18.168 19.000 0.021 0.000 0.802 119 A HN 1.287 nan 8.150 nan 0.000 0.467 120 A N 0.929 123.749 122.820 -0.001 0.000 2.492 120 A HA 0.405 4.725 4.320 -0.001 0.000 0.236 120 A C 0.505 178.083 177.584 -0.010 0.000 1.078 120 A CA 0.156 52.084 52.037 -0.183 0.000 0.773 120 A CB 0.056 18.603 19.000 -0.754 0.000 1.023 120 A HN 0.574 nan 8.150 nan 0.000 0.504 121 K N 1.119 121.482 120.400 -0.062 0.000 2.164 121 K HA 0.494 4.814 4.320 -0.001 0.000 0.258 121 K C -0.536 176.185 176.600 0.200 0.000 0.951 121 K CA -0.466 55.871 56.287 0.084 0.000 0.844 121 K CB 0.831 33.353 32.500 0.036 0.000 1.099 121 K HN 0.490 nan 8.250 nan 0.000 0.435 122 T N 1.856 116.573 114.554 0.272 0.000 2.908 122 T HA 0.049 4.398 4.350 -0.001 0.000 0.325 122 T C -0.291 174.565 174.700 0.260 0.000 1.092 122 T CA 0.345 62.638 62.100 0.322 0.000 1.125 122 T CB 0.264 69.248 68.868 0.193 0.000 1.016 122 T HN 0.667 nan 8.240 nan 0.000 0.550 123 T N 1.409 116.161 114.554 0.331 0.000 3.435 123 T HA 0.528 4.877 4.350 -0.001 0.000 0.344 123 T C -0.342 174.543 174.700 0.309 0.000 1.211 123 T CA -0.734 61.515 62.100 0.248 0.000 1.104 123 T CB 1.194 70.171 68.868 0.182 0.000 1.196 123 T HN 0.837 nan 8.240 nan 0.000 0.471 124 A N 5.043 128.000 122.820 0.227 0.000 2.445 124 A HA 0.676 4.996 4.320 -0.001 0.000 0.242 124 A C -2.010 175.652 177.584 0.130 0.000 1.075 124 A CA -0.861 51.307 52.037 0.218 0.000 0.777 124 A CB -0.209 18.871 19.000 0.134 0.000 1.013 124 A HN 0.533 nan 8.150 nan 0.000 0.493 125 P HA 0.362 nan 4.420 nan 0.000 0.279 125 P C -0.718 176.537 177.300 -0.076 0.000 1.276 125 P CA -0.429 62.667 63.100 -0.007 0.000 0.801 125 P CB 1.219 32.795 31.700 -0.206 0.000 1.127 126 S N -0.447 115.155 115.700 -0.163 0.000 2.519 126 S HA 0.388 4.857 4.470 -0.001 0.000 0.309 126 S C -0.386 173.865 174.600 -0.581 0.000 1.100 126 S CA -0.611 57.376 58.200 -0.356 0.000 1.059 126 S CB 1.096 64.054 63.200 -0.403 0.000 1.008 126 S HN 0.187 nan 8.310 nan 0.000 0.478 127 V N 4.574 124.205 119.914 -0.471 0.000 2.328 127 V HA 0.416 4.535 4.120 -0.001 0.000 0.278 127 V C -1.299 174.618 176.094 -0.296 0.000 1.021 127 V CA -0.581 61.505 62.300 -0.356 0.000 0.838 127 V CB -0.098 31.613 31.823 -0.187 0.000 0.999 127 V HN 0.759 nan 8.190 nan 0.000 0.447 128 Y N 5.545 125.861 120.300 0.027 0.000 2.409 128 Y HA 0.614 5.164 4.550 -0.001 0.000 0.339 128 Y C -2.362 173.568 175.900 0.050 0.000 1.033 128 Y CA -3.443 54.680 58.100 0.038 0.000 1.094 128 Y CB 1.438 39.922 38.460 0.040 0.000 1.210 128 Y HN 0.436 nan 8.280 nan 0.000 0.456 129 P HA 0.372 nan 4.420 nan 0.000 0.282 129 P C -1.031 176.364 177.300 0.158 0.000 1.249 129 P CA -0.415 62.791 63.100 0.178 0.000 0.806 129 P CB 0.975 32.774 31.700 0.166 0.000 0.984 130 L N 1.939 123.245 121.223 0.138 0.000 2.318 130 L HA 0.687 5.026 4.340 -0.001 0.000 0.277 130 L C 0.102 177.000 176.870 0.047 0.000 1.008 130 L CA -0.698 54.197 54.840 0.091 0.000 0.846 130 L CB 1.257 43.366 42.059 0.083 0.000 1.220 130 L HN 0.355 nan 8.230 nan 0.000 0.423 131 A N 4.537 127.398 122.820 0.069 0.000 2.320 131 A HA 0.900 5.219 4.320 -0.001 0.000 0.334 131 A C -2.425 175.203 177.584 0.073 0.000 1.147 131 A CA -1.546 50.541 52.037 0.084 0.000 0.820 131 A CB 0.656 19.782 19.000 0.210 0.000 1.218 131 A HN 0.443 nan 8.150 nan 0.000 0.482 132 P HA 0.125 nan 4.420 nan 0.000 0.267 132 P C 1.329 178.674 177.300 0.075 0.000 1.201 132 P CA 0.743 63.886 63.100 0.071 0.000 0.775 132 P CB 0.473 32.237 31.700 0.107 0.000 0.854 133 G N 0.807 109.637 108.800 0.050 0.000 2.988 133 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.204 133 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.204 133 G C 0.990 175.919 174.900 0.048 0.000 1.378 133 G CA 1.798 46.922 45.100 0.041 0.000 0.781 133 G HN 0.541 nan 8.290 nan 0.000 0.738 134 S N -2.231 113.496 115.700 0.044 0.000 2.842 134 S HA 0.306 4.776 4.470 -0.001 0.000 0.240 134 S C 0.982 175.602 174.600 0.034 0.000 0.987 134 S CA 0.429 58.653 58.200 0.040 0.000 1.166 134 S CB -0.336 62.881 63.200 0.028 0.000 0.942 134 S HN 0.950 nan 8.310 nan 0.000 0.403 135 A N 2.215 125.053 122.820 0.029 0.000 3.030 135 A HA 0.623 4.942 4.320 -0.001 0.000 0.273 135 A C 1.415 179.018 177.584 0.031 0.000 1.841 135 A CA 0.640 52.692 52.037 0.024 0.000 1.479 135 A CB -0.859 18.152 19.000 0.019 0.000 1.048 135 A HN 0.607 nan 8.150 nan 0.000 0.612 136 A N 1.033 123.874 122.820 0.036 0.000 2.139 136 A HA -0.182 4.138 4.320 -0.001 0.000 0.221 136 A C 1.568 179.173 177.584 0.035 0.000 1.159 136 A CA 1.380 53.445 52.037 0.047 0.000 0.662 136 A CB -0.327 18.698 19.000 0.042 0.000 0.796 136 A HN 0.781 nan 8.150 nan 0.000 0.463 137 Q N 1.478 121.293 119.800 0.024 0.000 3.107 137 Q HA 0.112 4.451 4.340 -0.001 0.000 0.268 137 Q C -0.869 175.142 176.000 0.018 0.000 1.382 137 Q CA 0.597 56.411 55.803 0.018 0.000 0.927 137 Q CB -0.694 28.051 28.738 0.012 0.000 1.755 137 Q HN 0.443 nan 8.270 nan 0.000 0.545 138 T N 0.236 114.803 114.554 0.022 0.000 3.223 138 T HA 0.309 4.658 4.350 -0.001 0.000 0.334 138 T C -0.767 173.945 174.700 0.019 0.000 0.940 138 T CA -0.995 61.117 62.100 0.019 0.000 1.272 138 T CB 0.320 69.200 68.868 0.020 0.000 0.982 138 T HN 0.599 nan 8.240 nan 0.000 0.512 139 N N 0.759 119.468 118.700 0.015 0.000 6.799 139 N HA -0.178 4.562 4.740 -0.001 0.000 0.418 139 N C 0.147 175.667 175.510 0.016 0.000 0.942 139 N CA 0.885 53.943 53.050 0.013 0.000 1.476 139 N CB -1.225 37.267 38.487 0.009 0.000 0.802 139 N HN 1.074 nan 8.380 nan 0.000 0.350 140 S N -0.529 115.178 115.700 0.012 0.000 2.669 140 S HA 0.727 5.196 4.470 -0.001 0.000 0.270 140 S C 0.866 175.472 174.600 0.010 0.000 1.225 140 S CA 0.221 58.428 58.200 0.012 0.000 0.991 140 S CB 1.095 64.299 63.200 0.007 0.000 0.987 140 S HN 1.323 nan 8.310 nan 0.000 0.552 141 M N -1.777 117.830 119.600 0.011 0.000 7.319 141 M HA -0.102 4.377 4.480 -0.001 0.000 0.145 141 M C -0.828 175.476 176.300 0.006 0.000 0.480 141 M CA 0.066 55.365 55.300 -0.001 0.000 1.311 141 M CB -1.838 30.749 32.600 -0.021 0.000 0.421 141 M HN 1.677 nan 8.290 nan 0.000 0.362 142 V N -0.047 119.847 119.914 -0.032 0.000 2.885 142 V HA 0.579 4.698 4.120 -0.001 0.000 0.254 142 V C -0.866 175.141 176.094 -0.146 0.000 1.772 142 V CA 0.296 62.566 62.300 -0.050 0.000 0.915 142 V CB 2.006 33.840 31.823 0.018 0.000 1.342 142 V HN 1.734 nan 8.190 nan 0.000 0.459 143 T N 4.803 119.263 114.554 -0.156 0.000 2.823 143 T HA 0.886 5.236 4.350 -0.001 0.000 0.279 143 T C -0.850 173.687 174.700 -0.272 0.000 0.998 143 T CA -0.584 61.386 62.100 -0.216 0.000 0.994 143 T CB 1.654 70.437 68.868 -0.143 0.000 0.960 143 T HN 0.626 nan 8.240 nan 0.000 0.448 144 L N 1.612 122.611 121.223 -0.373 0.000 2.260 144 L HA 1.003 5.343 4.340 -0.001 0.000 0.265 144 L C 0.801 177.550 176.870 -0.201 0.000 1.015 144 L CA -0.371 54.246 54.840 -0.372 0.000 0.826 144 L CB 1.713 43.408 42.059 -0.606 0.000 1.373 144 L HN 1.156 nan 8.230 nan 0.000 0.450 145 G N -1.760 107.021 108.800 -0.031 0.000 2.721 145 G HA2 0.581 4.541 3.960 -0.001 0.000 0.296 145 G HA3 0.581 4.541 3.960 -0.001 0.000 0.296 145 G C -2.110 173.004 174.900 0.357 0.000 1.383 145 G CA -0.431 44.773 45.100 0.173 0.000 0.788 145 G HN 0.659 nan 8.290 nan 0.000 0.500 146 c N -0.037 118.751 118.600 0.313 0.000 2.924 146 c HA 0.578 5.147 4.570 -0.001 0.000 0.400 146 c C -1.501 172.671 174.090 0.136 0.000 1.032 146 c CA -0.696 55.755 56.329 0.203 0.000 1.236 146 c CB 0.115 42.676 42.510 0.085 0.000 1.660 146 c HN 0.892 nan 8.230 nan 0.000 0.510 147 L N 6.923 128.216 121.223 0.116 0.000 2.296 147 L HA 0.803 5.142 4.340 -0.001 0.000 0.286 147 L C -0.657 176.223 176.870 0.017 0.000 1.023 147 L CA 0.044 54.946 54.840 0.103 0.000 0.812 147 L CB 1.675 43.835 42.059 0.169 0.000 1.223 147 L HN 0.502 nan 8.230 nan 0.000 0.421 148 V N 5.835 125.765 119.914 0.026 0.000 2.275 148 V HA 0.423 4.543 4.120 -0.001 0.000 0.272 148 V C -0.009 176.146 176.094 0.102 0.000 1.028 148 V CA -0.679 61.606 62.300 -0.024 0.000 0.810 148 V CB 0.749 32.535 31.823 -0.062 0.000 1.043 148 V HN 0.757 nan 8.190 nan 0.000 0.453 149 K N 3.279 123.698 120.400 0.030 0.000 2.164 149 K HA 0.655 4.974 4.320 -0.001 0.000 0.258 149 K C 0.558 177.230 176.600 0.120 0.000 0.951 149 K CA 0.162 56.513 56.287 0.107 0.000 0.844 149 K CB 1.635 34.210 32.500 0.124 0.000 1.099 149 K HN 0.932 nan 8.250 nan 0.000 0.435 150 G N 3.870 112.740 108.800 0.116 0.000 2.462 150 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.283 150 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.283 150 G C -0.883 174.115 174.900 0.162 0.000 1.043 150 G CA 0.774 45.923 45.100 0.081 0.000 1.300 150 G HN 0.676 nan 8.290 nan 0.000 0.518 151 Y N -1.246 119.091 120.300 0.061 0.000 2.857 151 Y HA 0.919 5.468 4.550 -0.001 0.000 0.318 151 Y C -0.425 175.658 175.900 0.305 0.000 1.313 151 Y CA -3.002 55.128 58.100 0.050 0.000 1.117 151 Y CB 1.275 39.571 38.460 -0.274 0.000 1.344 151 Y HN 0.830 nan 8.280 nan 0.000 0.525 152 F N 1.164 121.321 119.950 0.344 0.000 2.648 152 F HA 0.388 4.914 4.527 -0.001 0.000 0.312 152 F C -3.043 173.020 175.800 0.439 0.000 1.028 152 F CA -1.391 56.826 58.000 0.361 0.000 1.035 152 F CB 1.327 40.438 39.000 0.184 0.000 1.278 152 F HN 0.471 nan 8.300 nan 0.000 0.508 153 P HA 0.125 nan 4.420 nan 0.000 0.293 153 P C -0.004 177.253 177.300 -0.071 0.000 1.298 153 P CA 0.194 62.983 63.100 -0.519 0.000 0.757 153 P CB 0.792 32.244 31.700 -0.413 0.000 1.262 154 E N -0.609 119.380 120.200 -0.353 0.000 2.409 154 E HA -0.010 4.339 4.350 -0.001 0.000 0.198 154 E C -1.566 174.954 176.600 -0.134 0.000 1.024 154 E CA 0.418 56.486 56.400 -0.553 0.000 0.861 154 E CB -2.131 27.110 29.700 -0.765 0.000 0.788 154 E HN 0.324 nan 8.360 nan 0.000 0.521 155 P HA 0.119 nan 4.420 nan 0.000 0.287 155 P C -1.257 176.072 177.300 0.048 0.000 1.307 155 P CA -0.271 62.829 63.100 -0.000 0.000 0.777 155 P CB 1.343 33.033 31.700 -0.017 0.000 0.883 156 V N 0.754 120.646 119.914 -0.037 0.000 3.049 156 V HA 0.936 5.056 4.120 -0.001 0.000 0.309 156 V C -0.661 175.376 176.094 -0.096 0.000 1.148 156 V CA -0.864 61.366 62.300 -0.117 0.000 0.990 156 V CB 2.197 33.792 31.823 -0.380 0.000 1.039 156 V HN 0.535 nan 8.190 nan 0.000 0.430 157 T N -0.057 114.433 114.554 -0.106 0.000 2.886 157 T HA 0.817 5.166 4.350 -0.001 0.000 0.292 157 T C -1.026 173.598 174.700 -0.127 0.000 1.012 157 T CA -0.701 61.345 62.100 -0.091 0.000 0.982 157 T CB 1.559 70.385 68.868 -0.068 0.000 1.018 157 T HN 1.114 nan 8.240 nan 0.000 0.451 158 V N 3.590 123.427 119.914 -0.129 0.000 2.483 158 V HA 0.769 4.888 4.120 -0.001 0.000 0.297 158 V C 0.298 176.261 176.094 -0.219 0.000 1.027 158 V CA -0.458 61.716 62.300 -0.209 0.000 0.855 158 V CB 1.708 33.410 31.823 -0.201 0.000 0.995 158 V HN 1.323 nan 8.190 nan 0.000 0.424 159 T N 0.594 114.971 114.554 -0.295 0.000 2.907 159 T HA 0.722 5.071 4.350 -0.001 0.000 0.290 159 T C -1.428 173.042 174.700 -0.384 0.000 1.066 159 T CA -0.727 61.248 62.100 -0.208 0.000 1.012 159 T CB 1.934 70.753 68.868 -0.081 0.000 1.184 159 T HN 0.412 nan 8.240 nan 0.000 0.522 160 W N 1.324 122.620 121.300 -0.008 0.000 2.411 160 W HA 0.548 5.207 4.660 -0.001 0.000 0.317 160 W C -0.002 176.516 176.519 -0.001 0.000 1.030 160 W CA -0.451 56.889 57.345 -0.008 0.000 1.239 160 W CB 0.792 30.241 29.460 -0.019 0.000 1.304 160 W HN 0.806 nan 8.180 nan 0.000 0.437 161 N N 2.394 121.208 118.700 0.191 0.000 2.708 161 N HA -0.221 4.518 4.740 -0.001 0.000 0.255 161 N C 0.127 175.682 175.510 0.076 0.000 1.046 161 N CA 1.454 54.580 53.050 0.126 0.000 0.715 161 N CB -1.600 36.973 38.487 0.143 0.000 0.895 161 N HN 0.566 nan 8.380 nan 0.000 0.545 162 S N -1.790 113.931 115.700 0.034 0.000 3.462 162 S HA -0.187 4.282 4.470 -0.001 0.000 0.370 162 S C 1.497 176.113 174.600 0.027 0.000 1.028 162 S CA 2.119 60.327 58.200 0.013 0.000 1.119 162 S CB -1.385 61.822 63.200 0.011 0.000 0.906 162 S HN 1.432 nan 8.310 nan 0.000 0.471 163 G N -0.433 108.397 108.800 0.049 0.000 2.284 163 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.230 163 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.230 163 G C 1.121 176.061 174.900 0.067 0.000 1.021 163 G CA 0.861 45.994 45.100 0.056 0.000 0.619 163 G HN 1.579 nan 8.290 nan 0.000 0.510 164 S N -0.099 115.640 115.700 0.066 0.000 2.374 164 S HA 0.072 4.542 4.470 -0.001 0.000 0.227 164 S C 1.308 175.949 174.600 0.067 0.000 1.037 164 S CA 1.452 59.688 58.200 0.059 0.000 1.024 164 S CB -0.037 63.197 63.200 0.057 0.000 0.861 164 S HN 1.312 nan 8.310 nan 0.000 0.456 165 L N 2.171 123.454 121.223 0.101 0.000 2.259 165 L HA 0.436 4.775 4.340 -0.001 0.000 0.288 165 L C 0.685 177.622 176.870 0.112 0.000 1.051 165 L CA 0.129 55.023 54.840 0.090 0.000 0.824 165 L CB 1.304 43.423 42.059 0.099 0.000 1.206 165 L HN 0.429 nan 8.230 nan 0.000 0.429 166 S N 0.493 116.230 115.700 0.061 0.000 2.628 166 S HA 0.120 4.590 4.470 -0.001 0.000 0.246 166 S C 0.694 175.310 174.600 0.026 0.000 1.062 166 S CA -0.090 58.150 58.200 0.066 0.000 1.028 166 S CB 0.265 63.498 63.200 0.055 0.000 0.985 166 S HN 0.536 nan 8.310 nan 0.000 0.551 167 S N 1.207 116.903 115.700 -0.007 0.000 2.580 167 S HA 0.487 4.956 4.470 -0.001 0.000 0.274 167 S C 1.223 175.774 174.600 -0.081 0.000 1.329 167 S CA 0.612 58.794 58.200 -0.030 0.000 1.036 167 S CB 0.021 63.202 63.200 -0.031 0.000 0.919 167 S HN 1.625 nan 8.310 nan 0.000 0.515 168 G N 2.232 110.980 108.800 -0.086 0.000 2.341 168 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.292 168 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.292 168 G C -0.151 174.592 174.900 -0.262 0.000 1.021 168 G CA 0.415 45.411 45.100 -0.172 0.000 0.905 168 G HN 0.945 nan 8.290 nan 0.000 0.508 169 V N 0.880 120.708 119.914 -0.143 0.000 2.555 169 V HA 0.664 4.784 4.120 -0.001 0.000 0.302 169 V C -0.411 175.746 176.094 0.104 0.000 1.038 169 V CA -1.055 61.196 62.300 -0.082 0.000 0.887 169 V CB 1.958 33.821 31.823 0.065 0.000 0.991 169 V HN 0.393 nan 8.190 nan 0.000 0.434 170 H N 1.478 120.523 119.070 -0.042 0.000 2.970 170 H HA 0.457 5.012 4.556 -0.001 0.000 0.315 170 H C -0.289 174.900 175.328 -0.232 0.000 0.992 170 H CA -0.693 55.222 56.048 -0.222 0.000 1.363 170 H CB 1.674 31.200 29.762 -0.393 0.000 1.532 170 H HN 0.543 nan 8.280 nan 0.000 0.514 171 T N 4.811 119.324 114.554 -0.067 0.000 2.744 171 T HA 0.308 4.658 4.350 -0.001 0.000 0.291 171 T C 0.209 174.831 174.700 -0.130 0.000 0.957 171 T CA -0.454 61.660 62.100 0.023 0.000 1.002 171 T CB -0.077 68.827 68.868 0.060 0.000 0.919 171 T HN 0.157 nan 8.240 nan 0.000 0.468 172 F N 3.990 124.001 119.950 0.101 0.000 2.412 172 F HA 0.370 4.897 4.527 -0.001 0.000 0.348 172 F C -1.758 174.081 175.800 0.065 0.000 1.102 172 F CA -2.657 55.388 58.000 0.074 0.000 1.196 172 F CB -0.049 38.999 39.000 0.080 0.000 1.144 172 F HN 0.328 nan 8.300 nan 0.000 0.541 173 P HA 0.084 nan 4.420 nan 0.000 0.265 173 P C -0.695 176.702 177.300 0.162 0.000 1.193 173 P CA -0.088 63.092 63.100 0.133 0.000 0.765 173 P CB 0.431 32.191 31.700 0.099 0.000 0.823 174 A N 3.357 126.259 122.820 0.137 0.000 2.520 174 A HA 0.244 4.564 4.320 -0.001 0.000 0.235 174 A C -0.079 177.628 177.584 0.205 0.000 1.065 174 A CA 0.183 52.323 52.037 0.171 0.000 0.764 174 A CB -0.040 19.018 19.000 0.097 0.000 1.002 174 A HN 0.394 nan 8.150 nan 0.000 0.502 175 V N 3.935 123.968 119.914 0.197 0.000 2.444 175 V HA 0.279 4.399 4.120 -0.001 0.000 0.294 175 V C -0.114 176.022 176.094 0.070 0.000 1.022 175 V CA -0.567 61.815 62.300 0.138 0.000 0.850 175 V CB 1.243 33.113 31.823 0.077 0.000 0.992 175 V HN 0.856 nan 8.190 nan 0.000 0.426 176 L N 4.445 125.665 121.223 -0.005 0.000 2.439 176 L HA 0.587 4.926 4.340 -0.001 0.000 0.269 176 L C -0.192 176.572 176.870 -0.177 0.000 1.179 176 L CA 0.736 55.397 54.840 -0.299 0.000 0.828 176 L CB 1.035 42.895 42.059 -0.332 0.000 1.106 176 L HN 0.842 nan 8.230 nan 0.000 0.467 177 Q N 2.382 122.053 119.800 -0.215 0.000 2.476 177 Q HA 0.303 4.642 4.340 -0.001 0.000 0.236 177 Q C -0.480 175.434 176.000 -0.142 0.000 0.844 177 Q CA 0.257 55.982 55.803 -0.130 0.000 0.972 177 Q CB 1.015 29.703 28.738 -0.082 0.000 1.498 177 Q HN 0.661 nan 8.270 nan 0.000 0.454 178 S N 4.125 119.749 115.700 -0.126 0.000 3.682 178 S HA -0.166 4.304 4.470 -0.001 0.000 0.354 178 S C -0.396 174.096 174.600 -0.181 0.000 1.034 178 S CA 1.148 59.273 58.200 -0.125 0.000 1.084 178 S CB -1.253 61.891 63.200 -0.093 0.000 0.903 178 S HN 0.898 nan 8.310 nan 0.000 0.470 179 D N -1.155 119.103 120.400 -0.236 0.000 2.945 179 D HA -0.197 4.442 4.640 -0.001 0.000 0.225 179 D C -0.288 175.801 176.300 -0.351 0.000 1.158 179 D CA 1.349 55.131 54.000 -0.363 0.000 0.805 179 D CB -1.085 39.452 40.800 -0.439 0.000 1.098 179 D HN 0.620 nan 8.370 nan 0.000 0.426 180 L N 0.452 121.505 121.223 -0.283 0.000 2.476 180 L HA 0.346 4.686 4.340 -0.001 0.000 0.269 180 L C -0.239 176.435 176.870 -0.327 0.000 0.965 180 L CA -0.900 53.816 54.840 -0.207 0.000 0.845 180 L CB 1.465 43.456 42.059 -0.113 0.000 1.259 180 L HN -0.162 nan 8.230 nan 0.000 0.403 181 Y N 1.168 121.249 120.300 -0.365 0.000 2.304 181 Y HA 0.443 4.992 4.550 -0.001 0.000 0.327 181 Y C 0.611 176.202 175.900 -0.515 0.000 1.209 181 Y CA 0.064 57.821 58.100 -0.572 0.000 1.299 181 Y CB 1.652 39.476 38.460 -1.060 0.000 1.249 181 Y HN 0.370 nan 8.280 nan 0.000 0.519 182 T N 4.674 119.208 114.554 -0.034 0.000 2.928 182 T HA 0.527 4.876 4.350 -0.001 0.000 0.296 182 T C -1.433 173.369 174.700 0.170 0.000 1.000 182 T CA -0.686 61.469 62.100 0.092 0.000 0.989 182 T CB 0.870 69.774 68.868 0.060 0.000 1.005 182 T HN 0.548 nan 8.240 nan 0.000 0.442 183 L N 2.805 124.175 121.223 0.246 0.000 2.371 183 L HA 0.926 5.266 4.340 -0.001 0.000 0.262 183 L C -0.777 176.201 176.870 0.181 0.000 1.006 183 L CA -0.440 54.536 54.840 0.227 0.000 0.818 183 L CB 2.037 44.258 42.059 0.270 0.000 1.354 183 L HN 0.790 nan 8.230 nan 0.000 0.415 184 S N 1.735 117.564 115.700 0.215 0.000 2.618 184 S HA 0.804 5.274 4.470 -0.001 0.000 0.277 184 S C -1.039 173.804 174.600 0.404 0.000 1.138 184 S CA -0.596 57.734 58.200 0.217 0.000 0.844 184 S CB 1.865 65.121 63.200 0.093 0.000 1.127 184 S HN 0.784 nan 8.310 nan 0.000 0.474 185 S N 0.489 116.429 115.700 0.400 0.000 2.546 185 S HA 0.802 5.272 4.470 -0.001 0.000 0.274 185 S C -1.101 173.814 174.600 0.525 0.000 1.121 185 S CA -0.245 58.263 58.200 0.513 0.000 0.887 185 S CB 1.455 64.912 63.200 0.429 0.000 1.094 185 S HN 1.694 nan 8.310 nan 0.000 0.474 186 S N 2.279 118.248 115.700 0.449 0.000 2.526 186 S HA 0.831 5.300 4.470 -0.001 0.000 0.293 186 S C -1.125 173.398 174.600 -0.129 0.000 1.092 186 S CA -0.674 57.633 58.200 0.178 0.000 0.980 186 S CB 1.481 64.821 63.200 0.234 0.000 1.048 186 S HN 1.188 nan 8.310 nan 0.000 0.483 187 V N 2.282 121.942 119.914 -0.422 0.000 2.760 187 V HA 0.772 4.892 4.120 -0.001 0.000 0.309 187 V C -0.913 174.893 176.094 -0.480 0.000 1.077 187 V CA -0.040 61.887 62.300 -0.621 0.000 0.910 187 V CB 2.185 33.263 31.823 -1.241 0.000 1.008 187 V HN 1.138 nan 8.190 nan 0.000 0.424 188 T N 5.880 120.210 114.554 -0.374 0.000 2.856 188 T HA 0.815 5.165 4.350 -0.001 0.000 0.283 188 T C -0.553 174.011 174.700 -0.227 0.000 1.008 188 T CA -0.203 61.733 62.100 -0.272 0.000 0.997 188 T CB 1.523 70.268 68.868 -0.206 0.000 0.992 188 T HN 1.282 nan 8.240 nan 0.000 0.454 189 V N 0.423 120.232 119.914 -0.174 0.000 3.226 189 V HA 0.777 4.896 4.120 -0.001 0.000 0.304 189 V C -3.263 172.803 176.094 -0.047 0.000 1.336 189 V CA -3.120 59.115 62.300 -0.108 0.000 1.066 189 V CB 1.575 33.333 31.823 -0.109 0.000 1.087 189 V HN 0.518 nan 8.190 nan 0.000 0.451 190 P HA 0.382 nan 4.420 nan 0.000 0.275 190 P C 0.777 178.106 177.300 0.048 0.000 1.227 190 P CA 0.182 63.289 63.100 0.012 0.000 0.781 190 P CB 1.253 32.960 31.700 0.012 0.000 0.906 191 S N 1.945 117.674 115.700 0.048 0.000 2.378 191 S HA -0.249 4.220 4.470 -0.001 0.000 0.229 191 S C 1.965 176.613 174.600 0.080 0.000 1.052 191 S CA 2.422 60.666 58.200 0.073 0.000 1.084 191 S CB -1.207 62.021 63.200 0.047 0.000 0.950 191 S HN 0.733 nan 8.310 nan 0.000 0.440 192 S N 1.796 117.526 115.700 0.051 0.000 2.383 192 S HA -0.179 4.290 4.470 -0.001 0.000 0.229 192 S C 1.952 176.585 174.600 0.055 0.000 1.030 192 S CA 1.718 59.941 58.200 0.039 0.000 1.002 192 S CB -1.434 61.781 63.200 0.024 0.000 0.829 192 S HN 0.758 nan 8.310 nan 0.000 0.467 193 T N -4.209 110.393 114.554 0.081 0.000 3.113 193 T HA 0.097 4.446 4.350 -0.001 0.000 0.263 193 T C -0.081 174.743 174.700 0.208 0.000 1.143 193 T CA 0.133 62.297 62.100 0.107 0.000 1.090 193 T CB -0.514 68.405 68.868 0.085 0.000 0.922 193 T HN 0.641 nan 8.240 nan 0.000 0.521 194 W N 0.647 121.936 121.300 -0.018 0.000 3.372 194 W HA 0.481 5.140 4.660 -0.001 0.000 0.315 194 W C -2.816 173.696 176.519 -0.010 0.000 1.223 194 W CA -2.198 55.139 57.345 -0.015 0.000 1.202 194 W CB 1.621 31.065 29.460 -0.026 0.000 1.367 194 W HN -0.218 nan 8.180 nan 0.000 0.531 195 P HA -0.086 nan 4.420 nan 0.000 0.242 195 P C 1.548 178.534 177.300 -0.523 0.000 1.197 195 P CA 1.531 63.824 63.100 -1.346 0.000 0.765 195 P CB 0.175 31.108 31.700 -1.278 0.000 0.936 196 S N -1.001 114.564 115.700 -0.224 0.000 2.365 196 S HA -0.168 4.301 4.470 -0.001 0.000 0.225 196 S C 0.993 175.575 174.600 -0.030 0.000 1.039 196 S CA 1.085 59.228 58.200 -0.095 0.000 1.033 196 S CB -0.723 62.457 63.200 -0.033 0.000 0.887 196 S HN 0.118 nan 8.310 nan 0.000 0.447 197 E N 2.283 122.515 120.200 0.054 0.000 2.277 197 E HA 0.301 4.650 4.350 -0.001 0.000 0.274 197 E C -0.412 176.305 176.600 0.196 0.000 1.022 197 E CA -0.126 56.343 56.400 0.115 0.000 0.853 197 E CB 1.316 31.099 29.700 0.138 0.000 1.086 197 E HN 0.549 nan 8.360 nan 0.000 0.397 198 T N -1.437 113.213 114.554 0.160 0.000 2.782 198 T HA 0.302 4.652 4.350 -0.001 0.000 0.298 198 T C 0.178 175.017 174.700 0.232 0.000 0.944 198 T CA -0.745 61.473 62.100 0.197 0.000 1.001 198 T CB -0.027 68.916 68.868 0.125 0.000 0.932 198 T HN 0.065 nan 8.240 nan 0.000 0.524 199 V N 4.689 124.797 119.914 0.324 0.000 2.320 199 V HA 0.414 4.533 4.120 -0.001 0.000 0.265 199 V C 0.844 177.120 176.094 0.303 0.000 1.048 199 V CA -0.494 61.956 62.300 0.250 0.000 0.865 199 V CB 0.658 32.518 31.823 0.063 0.000 1.043 199 V HN 1.060 nan 8.190 nan 0.000 0.474 200 T N 4.514 119.237 114.554 0.282 0.000 2.859 200 T HA 0.307 4.656 4.350 -0.001 0.000 0.281 200 T C -0.346 174.452 174.700 0.163 0.000 1.005 200 T CA -0.489 61.741 62.100 0.217 0.000 1.025 200 T CB 1.096 70.037 68.868 0.122 0.000 0.977 200 T HN 0.732 nan 8.240 nan 0.000 0.458 201 c N 5.949 124.522 118.600 -0.046 0.000 2.223 201 c HA 0.558 5.127 4.570 -0.001 0.000 0.324 201 c C 0.107 173.982 174.090 -0.358 0.000 1.196 201 c CA -0.804 55.206 56.329 -0.532 0.000 1.628 201 c CB -2.107 39.984 42.510 -0.699 0.000 2.229 201 c HN 0.967 nan 8.230 nan 0.000 0.486 202 N N 3.771 122.265 118.700 -0.343 0.000 2.419 202 N HA 0.531 5.270 4.740 -0.001 0.000 0.264 202 N C -0.901 174.463 175.510 -0.243 0.000 1.031 202 N CA -0.278 52.642 53.050 -0.217 0.000 0.951 202 N CB 1.444 39.847 38.487 -0.141 0.000 1.101 202 N HN 0.518 nan 8.380 nan 0.000 0.488 203 V N 1.267 121.065 119.914 -0.193 0.000 2.604 203 V HA 0.846 4.966 4.120 -0.001 0.000 0.305 203 V C -0.370 175.643 176.094 -0.134 0.000 1.043 203 V CA -0.757 61.431 62.300 -0.186 0.000 0.888 203 V CB 1.540 33.241 31.823 -0.203 0.000 0.995 203 V HN 0.738 nan 8.190 nan 0.000 0.429 204 A N 2.468 125.213 122.820 -0.124 0.000 2.414 204 A HA 0.787 5.107 4.320 -0.001 0.000 0.306 204 A C -0.846 176.709 177.584 -0.049 0.000 1.054 204 A CA -0.466 51.524 52.037 -0.080 0.000 0.724 204 A CB 1.332 20.289 19.000 -0.071 0.000 1.267 204 A HN 1.038 nan 8.150 nan 0.000 0.418 205 H N 3.494 122.471 119.070 -0.155 0.000 2.538 205 H HA 0.262 4.818 4.556 -0.001 0.000 0.239 205 H C -2.423 172.849 175.328 -0.093 0.000 1.401 205 H CA -1.603 54.346 56.048 -0.165 0.000 1.499 205 H CB 1.437 31.066 29.762 -0.222 0.000 1.624 205 H HN 0.375 nan 8.280 nan 0.000 0.524 206 P HA -0.188 nan 4.420 nan 0.000 0.217 206 P C 1.528 178.641 177.300 -0.311 0.000 1.148 206 P CA 1.996 64.974 63.100 -0.203 0.000 0.834 206 P CB 0.131 31.759 31.700 -0.120 0.000 0.783 207 A N -0.359 122.154 122.820 -0.513 0.000 2.093 207 A HA -0.182 4.137 4.320 -0.001 0.000 0.222 207 A C 1.741 179.115 177.584 -0.350 0.000 1.162 207 A CA 2.225 54.005 52.037 -0.429 0.000 0.655 207 A CB -1.096 17.659 19.000 -0.408 0.000 0.805 207 A HN 0.376 nan 8.150 nan 0.000 0.461 208 S N -2.938 112.493 115.700 -0.448 0.000 2.977 208 S HA 0.364 4.833 4.470 -0.001 0.000 0.250 208 S C 0.347 174.886 174.600 -0.101 0.000 1.005 208 S CA 0.597 58.701 58.200 -0.161 0.000 1.081 208 S CB -0.432 62.762 63.200 -0.009 0.000 1.018 208 S HN 0.819 nan 8.310 nan 0.000 0.539 209 S N 0.832 116.457 115.700 -0.125 0.000 3.364 209 S HA -0.167 4.303 4.470 -0.001 0.000 0.361 209 S C 0.376 174.947 174.600 -0.048 0.000 1.107 209 S CA 1.344 59.499 58.200 -0.074 0.000 1.029 209 S CB -2.352 60.821 63.200 -0.046 0.000 0.912 209 S HN 0.823 nan 8.310 nan 0.000 0.513 210 T N 1.930 116.458 114.554 -0.044 0.000 2.817 210 T HA 0.538 4.887 4.350 -0.001 0.000 0.293 210 T C -0.001 174.687 174.700 -0.021 0.000 0.964 210 T CA -0.354 61.744 62.100 -0.002 0.000 1.085 210 T CB 1.268 70.175 68.868 0.065 0.000 0.921 210 T HN 0.340 nan 8.240 nan 0.000 0.502 211 K N 2.527 122.910 120.400 -0.029 0.000 2.581 211 K HA 0.661 4.980 4.320 -0.001 0.000 0.249 211 K C -1.937 174.637 176.600 -0.042 0.000 0.966 211 K CA -0.758 55.504 56.287 -0.042 0.000 0.811 211 K CB 1.485 33.962 32.500 -0.039 0.000 1.223 211 K HN 0.424 nan 8.250 nan 0.000 0.438 212 V N 2.662 122.540 119.914 -0.059 0.000 3.087 212 V HA 0.644 4.763 4.120 -0.001 0.000 0.306 212 V C -1.857 174.195 176.094 -0.070 0.000 1.187 212 V CA -0.521 61.746 62.300 -0.055 0.000 0.999 212 V CB 2.479 34.268 31.823 -0.055 0.000 1.049 212 V HN 0.955 nan 8.190 nan 0.000 0.431 213 D N 3.126 123.496 120.400 -0.050 0.000 2.481 213 D HA 0.710 5.349 4.640 -0.001 0.000 0.244 213 D C -1.344 174.939 176.300 -0.027 0.000 1.057 213 D CA -0.439 53.529 54.000 -0.053 0.000 0.848 213 D CB 1.964 42.747 40.800 -0.029 0.000 1.388 213 D HN 0.418 nan 8.370 nan 0.000 0.475 214 K N 1.264 121.648 120.400 -0.026 0.000 2.579 214 K HA 0.270 4.589 4.320 -0.001 0.000 0.250 214 K C -1.051 175.594 176.600 0.075 0.000 0.952 214 K CA -0.726 55.574 56.287 0.022 0.000 0.857 214 K CB 1.141 33.649 32.500 0.014 0.000 1.123 214 K HN 0.236 nan 8.250 nan 0.000 0.433 215 K N 4.000 124.460 120.400 0.100 0.000 2.295 215 K HA 0.205 4.525 4.320 -0.001 0.000 0.270 215 K C -0.315 176.403 176.600 0.195 0.000 1.011 215 K CA -0.351 56.027 56.287 0.151 0.000 0.953 215 K CB 0.516 33.094 32.500 0.129 0.000 0.956 215 K HN 0.482 nan 8.250 nan 0.000 0.477 216 I N 6.388 127.123 120.570 0.274 0.000 2.310 216 I HA 0.085 4.254 4.170 -0.001 0.000 0.287 216 I C -0.006 176.395 176.117 0.474 0.000 1.073 216 I CA -0.579 60.913 61.300 0.320 0.000 1.216 216 I CB 0.295 38.439 38.000 0.241 0.000 1.415 216 I HN 0.328 nan 8.210 nan 0.000 0.480 217 V N 6.408 126.515 119.914 0.321 0.000 2.567 217 V HA 0.623 4.742 4.120 -0.001 0.000 0.289 217 V C -1.916 174.340 176.094 0.271 0.000 1.049 217 V CA -1.532 60.914 62.300 0.242 0.000 0.969 217 V CB 0.860 32.756 31.823 0.123 0.000 0.995 217 V HN 0.500 nan 8.190 nan 0.000 0.471 218 P HA 0.247 nan 4.420 nan 0.000 0.272 218 P C -0.401 176.963 177.300 0.107 0.000 1.254 218 P CA -0.305 62.884 63.100 0.148 0.000 0.795 218 P CB 0.716 32.343 31.700 -0.121 0.000 1.022 219 R N 0.000 120.563 120.500 0.105 0.000 2.786 219 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 219 R CA 0.000 56.142 56.100 0.069 0.000 0.921 219 R CB 0.000 30.343 30.300 0.072 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535