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 1gh0_1_U DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.229 176.300 -0.119 0.000 1.140 1 M CA 0.000 55.209 55.300 -0.151 0.000 0.988 1 M CB 0.000 32.503 32.600 -0.162 0.000 1.302 2 K N 3.429 123.759 120.400 -0.117 0.000 2.294 2 K HA 0.391 4.711 4.320 -0.000 0.000 0.288 2 K C -0.816 175.723 176.600 -0.103 0.000 1.072 2 K CA 0.486 56.715 56.287 -0.096 0.000 0.960 2 K CB 0.076 32.525 32.500 -0.085 0.000 1.043 2 K HN 0.785 nan 8.250 nan 0.000 0.455 3 T N 1.161 115.660 114.554 -0.091 0.000 2.896 3 T HA 0.396 4.746 4.350 -0.000 0.000 0.297 3 T C -2.274 172.375 174.700 -0.085 0.000 1.108 3 T CA -1.770 60.275 62.100 -0.092 0.000 1.004 3 T CB 1.857 70.666 68.868 -0.099 0.000 1.159 3 T HN 0.094 nan 8.240 nan 0.000 0.499 4 P HA 0.013 nan 4.420 nan 0.000 0.215 4 P C 1.763 178.997 177.300 -0.110 0.000 1.157 4 P CA 0.903 63.944 63.100 -0.099 0.000 0.868 4 P CB -0.015 31.612 31.700 -0.121 0.000 0.788 5 L N -1.573 119.569 121.223 -0.134 0.000 2.056 5 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 5 L C 2.365 179.189 176.870 -0.078 0.000 1.078 5 L CA 1.764 56.534 54.840 -0.115 0.000 0.749 5 L CB -1.543 40.444 42.059 -0.120 0.000 0.901 5 L HN 0.039 nan 8.230 nan 0.000 0.433 6 T N -0.960 113.548 114.554 -0.075 0.000 2.777 6 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 6 T C 1.776 176.441 174.700 -0.059 0.000 1.040 6 T CA 1.389 63.451 62.100 -0.064 0.000 1.141 6 T CB -0.007 68.819 68.868 -0.070 0.000 0.868 6 T HN 0.232 nan 8.240 nan 0.000 0.444 7 E N 1.039 121.202 120.200 -0.060 0.000 2.077 7 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 7 E C 2.211 178.784 176.600 -0.045 0.000 0.989 7 E CA 1.254 57.624 56.400 -0.050 0.000 0.800 7 E CB -0.359 29.312 29.700 -0.049 0.000 0.746 7 E HN 0.443 nan 8.360 nan 0.000 0.452 8 A N -0.114 122.676 122.820 -0.050 0.000 1.877 8 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 8 A C 2.476 180.036 177.584 -0.039 0.000 1.186 8 A CA 1.640 53.651 52.037 -0.044 0.000 0.620 8 A CB -0.811 18.158 19.000 -0.052 0.000 0.822 8 A HN 0.207 nan 8.150 nan 0.000 0.443 9 V N -0.060 119.828 119.914 -0.043 0.000 2.343 9 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 9 V C 2.816 178.883 176.094 -0.045 0.000 1.051 9 V CA 2.317 64.591 62.300 -0.043 0.000 1.036 9 V CB -0.758 31.039 31.823 -0.043 0.000 0.654 9 V HN 0.570 nan 8.190 nan 0.000 0.451 10 S N -0.142 115.533 115.700 -0.043 0.000 2.356 10 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 10 S C 2.009 176.588 174.600 -0.036 0.000 1.032 10 S CA 1.588 59.763 58.200 -0.041 0.000 1.005 10 S CB -0.248 62.928 63.200 -0.040 0.000 0.867 10 S HN 0.392 nan 8.310 nan 0.000 0.449 11 V N 1.970 121.864 119.914 -0.032 0.000 2.343 11 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 11 V C 2.623 178.701 176.094 -0.026 0.000 1.051 11 V CA 1.647 63.931 62.300 -0.026 0.000 1.036 11 V CB -1.219 30.591 31.823 -0.021 0.000 0.654 11 V HN 0.535 nan 8.190 nan 0.000 0.451 12 A N -0.039 122.763 122.820 -0.029 0.000 1.877 12 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 12 A C 2.092 179.649 177.584 -0.046 0.000 1.186 12 A CA 2.086 54.105 52.037 -0.030 0.000 0.620 12 A CB -0.696 18.286 19.000 -0.030 0.000 0.822 12 A HN 0.542 nan 8.150 nan 0.000 0.443 13 D N 0.102 120.469 120.400 -0.055 0.000 2.104 13 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 13 D C 2.379 178.649 176.300 -0.050 0.000 0.994 13 D CA 2.070 56.032 54.000 -0.064 0.000 0.830 13 D CB -0.172 40.591 40.800 -0.061 0.000 0.959 13 D HN 0.476 nan 8.370 nan 0.000 0.452 14 S N -0.620 115.057 115.700 -0.038 0.000 2.419 14 S HA -0.213 4.257 4.470 -0.000 0.000 0.235 14 S C 1.770 176.355 174.600 -0.025 0.000 1.019 14 S CA 1.068 59.250 58.200 -0.030 0.000 0.982 14 S CB -0.445 62.740 63.200 -0.024 0.000 0.789 14 S HN 0.387 nan 8.310 nan 0.000 0.490 15 Q N 0.395 120.180 119.800 -0.025 0.000 2.392 15 Q HA 0.351 4.691 4.340 -0.000 0.000 0.203 15 Q C 1.212 177.201 176.000 -0.020 0.000 0.917 15 Q CA 0.206 55.999 55.803 -0.016 0.000 0.939 15 Q CB 0.126 28.859 28.738 -0.008 0.000 1.063 15 Q HN 0.745 nan 8.270 nan 0.000 0.516 16 G N 1.869 110.647 108.800 -0.038 0.000 2.221 16 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.265 16 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.265 16 G C -0.243 174.627 174.900 -0.049 0.000 1.041 16 G CA 0.211 45.279 45.100 -0.053 0.000 0.807 16 G HN 0.200 nan 8.290 nan 0.000 0.502 17 R N -1.496 118.979 120.500 -0.042 0.000 2.787 17 R HA 0.704 5.044 4.340 -0.000 0.000 0.271 17 R C -0.134 176.149 176.300 -0.027 0.000 0.993 17 R CA -0.947 55.159 56.100 0.010 0.000 0.993 17 R CB 1.007 31.332 30.300 0.042 0.000 1.155 17 R HN 0.063 nan 8.270 nan 0.000 0.486 18 F N 1.047 120.990 119.950 -0.011 0.000 2.406 18 F HA 0.204 4.731 4.527 0.000 0.000 0.327 18 F C 0.837 176.628 175.800 -0.015 0.000 1.153 18 F CA -0.247 57.746 58.000 -0.012 0.000 1.218 18 F CB 0.603 39.597 39.000 -0.011 0.000 1.215 18 F HN 0.138 nan 8.300 nan 0.000 0.570 19 L N 1.979 123.308 121.223 0.178 0.000 2.483 19 L HA 0.195 4.535 4.340 -0.000 0.000 0.275 19 L C 0.400 177.322 176.870 0.088 0.000 1.220 19 L CA 0.138 55.031 54.840 0.087 0.000 0.833 19 L CB 0.371 42.462 42.059 0.053 0.000 1.102 19 L HN 0.780 nan 8.230 nan 0.000 0.490 20 S N -1.176 114.548 115.700 0.041 0.000 2.806 20 S HA 0.251 4.721 4.470 -0.000 0.000 0.306 20 S C 0.738 175.340 174.600 0.002 0.000 1.167 20 S CA -0.072 58.144 58.200 0.027 0.000 0.847 20 S CB 1.195 64.414 63.200 0.032 0.000 1.216 20 S HN 0.644 nan 8.310 nan 0.000 0.532 21 S N 0.170 115.874 115.700 0.006 0.000 2.440 21 S HA -0.123 4.347 4.470 -0.000 0.000 0.238 21 S C 1.543 176.145 174.600 0.002 0.000 1.010 21 S CA 1.971 60.174 58.200 0.005 0.000 0.972 21 S CB -1.475 61.742 63.200 0.029 0.000 0.774 21 S HN 0.744 nan 8.310 nan 0.000 0.501 22 T N 1.951 116.509 114.554 0.005 0.000 2.737 22 T HA -0.014 4.336 4.350 -0.000 0.000 0.265 22 T C 1.688 176.380 174.700 -0.014 0.000 1.038 22 T CA 1.793 63.896 62.100 0.005 0.000 1.144 22 T CB -0.414 68.459 68.868 0.008 0.000 0.866 22 T HN 0.557 nan 8.240 nan 0.000 0.434 23 E N 0.629 120.814 120.200 -0.024 0.000 2.152 23 E HA 0.086 4.436 4.350 -0.000 0.000 0.192 23 E C 2.010 178.559 176.600 -0.086 0.000 0.983 23 E CA 0.500 56.874 56.400 -0.043 0.000 0.818 23 E CB -0.266 29.416 29.700 -0.031 0.000 0.758 23 E HN 0.469 nan 8.360 nan 0.000 0.467 24 I N 0.706 121.206 120.570 -0.117 0.000 2.394 24 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 24 I C 2.116 178.013 176.117 -0.368 0.000 1.136 24 I CA 1.091 62.233 61.300 -0.262 0.000 1.425 24 I CB -0.108 37.728 38.000 -0.272 0.000 1.079 24 I HN 0.141 nan 8.210 nan 0.000 0.425 25 Q N -0.172 119.548 119.800 -0.133 0.000 2.230 25 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 25 Q C 2.390 178.414 176.000 0.040 0.000 0.963 25 Q CA 1.066 56.896 55.803 0.045 0.000 0.866 25 Q CB 0.096 28.897 28.738 0.105 0.000 0.931 25 Q HN 0.374 nan 8.270 nan 0.000 0.452 26 V N 0.731 120.628 119.914 -0.029 0.000 2.295 26 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 26 V C 2.228 178.280 176.094 -0.070 0.000 1.049 26 V CA 1.889 64.167 62.300 -0.036 0.000 1.024 26 V CB -0.840 30.950 31.823 -0.055 0.000 0.648 26 V HN 0.392 nan 8.190 nan 0.000 0.447 27 A N -0.515 122.235 122.820 -0.117 0.000 1.902 27 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 27 A C 2.045 179.650 177.584 0.035 0.000 1.181 27 A CA 1.644 53.590 52.037 -0.152 0.000 0.623 27 A CB -0.680 18.283 19.000 -0.062 0.000 0.818 27 A HN 0.432 nan 8.150 nan 0.000 0.443 28 F N 0.558 120.577 119.950 0.114 0.000 2.126 28 F HA -0.096 4.431 4.527 0.000 0.000 0.299 28 F C 2.642 178.491 175.800 0.083 0.000 1.096 28 F CA 0.731 58.820 58.000 0.148 0.000 1.255 28 F CB -1.275 37.779 39.000 0.091 0.000 0.997 28 F HN 0.267 nan 8.300 nan 0.000 0.479 29 G N -0.846 108.080 108.800 0.210 0.000 2.418 29 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 29 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 29 G C 1.782 176.697 174.900 0.023 0.000 1.158 29 G CA 0.979 46.137 45.100 0.096 0.000 0.771 29 G HN 0.231 nan 8.290 nan 0.000 0.545 30 R N 0.188 120.633 120.500 -0.091 0.000 2.066 30 R HA 0.031 4.371 4.340 -0.000 0.000 0.232 30 R C 2.098 178.295 176.300 -0.172 0.000 1.131 30 R CA 1.229 57.197 56.100 -0.219 0.000 0.955 30 R CB -0.957 29.066 30.300 -0.463 0.000 0.851 30 R HN 0.312 nan 8.270 nan 0.000 0.432 31 F N 0.761 120.757 119.950 0.077 0.000 2.365 31 F HA 0.118 4.645 4.527 0.000 0.000 0.300 31 F C 2.436 178.277 175.800 0.068 0.000 1.090 31 F CA 1.036 59.081 58.000 0.076 0.000 1.408 31 F CB -0.453 38.609 39.000 0.104 0.000 1.060 31 F HN 0.092 nan 8.300 nan 0.000 0.534 32 R N 0.417 121.046 120.500 0.216 0.000 2.075 32 R HA -0.150 4.190 4.340 -0.000 0.000 0.226 32 R C 2.065 178.418 176.300 0.089 0.000 1.114 32 R CA 1.297 57.476 56.100 0.132 0.000 0.972 32 R CB -0.321 30.036 30.300 0.096 0.000 0.869 32 R HN 0.207 nan 8.270 nan 0.000 0.437 33 Q N 0.337 120.177 119.800 0.068 0.000 2.369 33 Q HA 0.069 4.409 4.340 -0.000 0.000 0.206 33 Q C 1.598 177.631 176.000 0.055 0.000 0.963 33 Q CA 1.355 57.185 55.803 0.045 0.000 0.894 33 Q CB -0.050 28.702 28.738 0.024 0.000 0.965 33 Q HN 0.423 nan 8.270 nan 0.000 0.475 34 A N 0.511 123.378 122.820 0.078 0.000 1.972 34 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 34 A C 2.003 179.638 177.584 0.084 0.000 1.169 34 A CA 1.599 53.690 52.037 0.089 0.000 0.635 34 A CB -0.516 18.571 19.000 0.145 0.000 0.810 34 A HN 0.392 nan 8.150 nan 0.000 0.446 35 K N -0.242 120.207 120.400 0.081 0.000 2.032 35 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 35 K C 2.177 178.805 176.600 0.048 0.000 1.048 35 K CA 1.344 57.668 56.287 0.062 0.000 0.927 35 K CB -0.332 32.199 32.500 0.052 0.000 0.712 35 K HN 0.382 nan 8.250 nan 0.000 0.441 36 A N 0.639 123.485 122.820 0.043 0.000 1.873 36 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 36 A C 2.398 180.004 177.584 0.036 0.000 1.186 36 A CA 1.837 53.893 52.037 0.032 0.000 0.616 36 A CB -1.280 17.734 19.000 0.023 0.000 0.823 36 A HN 0.546 nan 8.150 nan 0.000 0.442 37 G N -0.279 108.551 108.800 0.050 0.000 2.442 37 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 37 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 37 G C 1.510 176.445 174.900 0.058 0.000 1.141 37 G CA 1.042 46.181 45.100 0.065 0.000 0.763 37 G HN 0.412 nan 8.290 nan 0.000 0.554 38 L N 0.566 121.821 121.223 0.054 0.000 2.109 38 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 38 L C 2.928 179.824 176.870 0.042 0.000 1.086 38 L CA 1.715 56.586 54.840 0.052 0.000 0.760 38 L CB -0.460 41.632 42.059 0.055 0.000 0.910 38 L HN 0.549 nan 8.230 nan 0.000 0.437 39 E N 0.758 120.979 120.200 0.036 0.000 2.158 39 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 39 E C 2.136 178.748 176.600 0.021 0.000 0.982 39 E CA 0.970 57.386 56.400 0.028 0.000 0.823 39 E CB -0.003 29.711 29.700 0.024 0.000 0.766 39 E HN 0.338 nan 8.360 nan 0.000 0.468 40 A N 1.716 124.547 122.820 0.018 0.000 1.898 40 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 40 A C 2.505 180.097 177.584 0.012 0.000 1.181 40 A CA 1.613 53.650 52.037 0.000 0.000 0.620 40 A CB -0.795 18.201 19.000 -0.007 0.000 0.819 40 A HN 0.432 nan 8.150 nan 0.000 0.442 41 A N -0.395 122.444 122.820 0.032 0.000 1.933 41 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 41 A C 2.090 179.695 177.584 0.036 0.000 1.175 41 A CA 2.115 54.176 52.037 0.039 0.000 0.628 41 A CB -0.387 18.646 19.000 0.055 0.000 0.814 41 A HN 0.511 nan 8.150 nan 0.000 0.444 42 K N -0.331 120.089 120.400 0.034 0.000 2.025 42 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 42 K C 2.190 178.808 176.600 0.029 0.000 1.049 42 K CA 1.175 57.481 56.287 0.033 0.000 0.933 42 K CB -0.351 32.167 32.500 0.031 0.000 0.714 42 K HN 0.372 nan 8.250 nan 0.000 0.438 43 A N 1.072 123.907 122.820 0.025 0.000 1.851 43 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 43 A C 2.124 179.727 177.584 0.033 0.000 1.195 43 A CA 1.677 53.730 52.037 0.026 0.000 0.622 43 A CB -0.961 18.050 19.000 0.019 0.000 0.831 43 A HN 0.299 nan 8.150 nan 0.000 0.444 44 L N -0.677 120.564 121.223 0.029 0.000 2.013 44 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 44 L C 2.772 179.666 176.870 0.040 0.000 1.073 44 L CA 1.967 56.832 54.840 0.041 0.000 0.753 44 L CB -1.078 41.002 42.059 0.034 0.000 0.890 44 L HN 0.388 nan 8.230 nan 0.000 0.432 45 T N -1.219 113.354 114.554 0.032 0.000 2.849 45 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 45 T C 2.122 176.842 174.700 0.033 0.000 1.066 45 T CA 1.514 63.632 62.100 0.030 0.000 1.130 45 T CB -0.048 68.838 68.868 0.031 0.000 0.864 45 T HN 0.283 nan 8.240 nan 0.000 0.481 46 S N 0.667 116.387 115.700 0.034 0.000 2.362 46 S HA 0.063 4.533 4.470 -0.000 0.000 0.221 46 S C 1.664 176.286 174.600 0.037 0.000 1.032 46 S CA 0.736 58.956 58.200 0.033 0.000 0.973 46 S CB -0.017 63.202 63.200 0.031 0.000 0.849 46 S HN 0.432 nan 8.310 nan 0.000 0.465 47 K N 1.345 121.772 120.400 0.045 0.000 2.520 47 K HA 0.332 4.652 4.320 -0.000 0.000 0.205 47 K C 1.531 178.167 176.600 0.060 0.000 1.035 47 K CA 0.056 56.375 56.287 0.053 0.000 1.188 47 K CB 0.111 32.648 32.500 0.061 0.000 0.894 47 K HN 0.264 nan 8.250 nan 0.000 0.497 48 A N 1.709 124.559 122.820 0.051 0.000 1.845 48 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 48 A C 1.665 179.278 177.584 0.049 0.000 1.195 48 A CA 1.653 53.721 52.037 0.052 0.000 0.616 48 A CB -0.229 18.794 19.000 0.039 0.000 0.832 48 A HN 0.212 nan 8.150 nan 0.000 0.443 49 D N -0.388 120.035 120.400 0.038 0.000 2.117 49 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 49 D C 2.426 178.745 176.300 0.032 0.000 0.987 49 D CA 1.844 55.862 54.000 0.029 0.000 0.829 49 D CB -0.259 40.554 40.800 0.023 0.000 0.961 49 D HN 0.541 nan 8.370 nan 0.000 0.460 50 S N -0.246 115.481 115.700 0.045 0.000 2.428 50 S HA -0.081 4.389 4.470 -0.000 0.000 0.230 50 S C 1.927 176.582 174.600 0.092 0.000 1.014 50 S CA 0.233 58.467 58.200 0.056 0.000 0.957 50 S CB -0.077 63.158 63.200 0.058 0.000 0.784 50 S HN 0.033 nan 8.310 nan 0.000 0.499 51 L N 1.507 122.794 121.223 0.107 0.000 2.044 51 L HA 0.271 4.611 4.340 -0.000 0.000 0.205 51 L C 2.306 179.253 176.870 0.130 0.000 1.075 51 L CA 1.406 56.349 54.840 0.172 0.000 0.747 51 L CB -0.902 41.243 42.059 0.143 0.000 0.903 51 L HN 0.362 nan 8.230 nan 0.000 0.435 52 I N -1.633 118.973 120.570 0.060 0.000 2.226 52 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 52 I C 2.484 178.560 176.117 -0.069 0.000 1.100 52 I CA 1.141 62.444 61.300 0.004 0.000 1.374 52 I CB -0.345 37.658 38.000 0.006 0.000 1.057 52 I HN 0.143 nan 8.210 nan 0.000 0.413 53 S N 0.507 116.177 115.700 -0.051 0.000 2.353 53 S HA -0.154 4.316 4.470 -0.000 0.000 0.222 53 S C 2.131 176.622 174.600 -0.182 0.000 1.035 53 S CA 1.566 59.715 58.200 -0.086 0.000 1.025 53 S CB -0.756 62.422 63.200 -0.035 0.000 0.902 53 S HN 0.646 nan 8.310 nan 0.000 0.440 54 G N 0.911 109.603 108.800 -0.179 0.000 2.422 54 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.218 54 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.218 54 G C 1.524 175.761 174.900 -1.106 0.000 1.146 54 G CA 0.977 45.803 45.100 -0.455 0.000 0.769 54 G HN 0.576 nan 8.290 nan 0.000 0.547 55 A N 1.223 123.561 122.820 -0.804 0.000 1.898 55 A HA 0.309 4.629 4.320 -0.000 0.000 0.216 55 A C 2.839 180.103 177.584 -0.532 0.000 1.181 55 A CA 2.131 53.779 52.037 -0.649 0.000 0.620 55 A CB -0.844 18.051 19.000 -0.175 0.000 0.819 55 A HN 0.768 nan 8.150 nan 0.000 0.442 56 A N -1.219 121.319 122.820 -0.470 0.000 1.892 56 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 56 A C 2.159 179.234 177.584 -0.848 0.000 1.188 56 A CA 1.928 53.575 52.037 -0.651 0.000 0.631 56 A CB -0.531 18.204 19.000 -0.441 0.000 0.822 56 A HN 0.454 nan 8.150 nan 0.000 0.447 57 Q N -0.645 118.858 119.800 -0.496 0.000 2.050 57 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 57 Q C 2.473 178.294 176.000 -0.299 0.000 0.980 57 Q CA 1.718 57.345 55.803 -0.292 0.000 0.840 57 Q CB -0.917 27.703 28.738 -0.196 0.000 0.898 57 Q HN 0.641 nan 8.270 nan 0.000 0.424 58 A N 0.074 122.651 122.820 -0.405 0.000 1.917 58 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 58 A C 2.405 179.863 177.584 -0.209 0.000 1.182 58 A CA 1.882 53.752 52.037 -0.278 0.000 0.633 58 A CB -0.714 18.099 19.000 -0.310 0.000 0.819 58 A HN 0.227 nan 8.150 nan 0.000 0.448 59 V N -1.401 118.341 119.914 -0.286 0.000 2.244 59 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 59 V C 2.341 178.376 176.094 -0.097 0.000 1.042 59 V CA 1.821 64.018 62.300 -0.172 0.000 1.006 59 V CB -1.247 30.370 31.823 -0.343 0.000 0.641 59 V HN 0.629 nan 8.190 nan 0.000 0.446 60 Y N 1.110 121.303 120.300 -0.177 0.000 2.365 60 Y HA -0.163 4.387 4.550 0.000 0.000 0.287 60 Y C 2.375 178.173 175.900 -0.170 0.000 1.162 60 Y CA 0.975 58.954 58.100 -0.203 0.000 1.260 60 Y CB -1.108 37.238 38.460 -0.190 0.000 0.976 60 Y HN 0.359 nan 8.280 nan 0.000 0.548 61 N N -0.370 118.316 118.700 -0.024 0.000 2.305 61 N HA -0.062 4.678 4.740 -0.000 0.000 0.179 61 N C 1.765 177.189 175.510 -0.144 0.000 1.019 61 N CA 0.846 53.853 53.050 -0.070 0.000 0.869 61 N CB -0.229 38.213 38.487 -0.075 0.000 1.000 61 N HN 0.271 nan 8.380 nan 0.000 0.431 62 K N -0.598 119.651 120.400 -0.252 0.000 2.366 62 K HA 0.075 4.395 4.320 -0.000 0.000 0.198 62 K C -0.585 175.565 176.600 -0.751 0.000 1.044 62 K CA 0.659 56.636 56.287 -0.517 0.000 0.973 62 K CB 0.181 32.260 32.500 -0.701 0.000 0.767 62 K HN 0.020 nan 8.250 nan 0.000 0.475 63 F N 0.407 120.295 119.950 -0.105 0.000 2.646 63 F HA 0.293 4.820 4.527 0.000 0.000 0.336 63 F C -2.007 173.547 175.800 -0.411 0.000 1.437 63 F CA -2.381 55.466 58.000 -0.255 0.000 1.142 63 F CB 1.505 40.232 39.000 -0.456 0.000 1.530 63 F HN -0.092 nan 8.300 nan 0.000 0.591 64 P HA -0.274 nan 4.420 nan 0.000 0.217 64 P C 1.620 178.849 177.300 -0.118 0.000 1.151 64 P CA 1.825 64.881 63.100 -0.073 0.000 0.849 64 P CB -0.269 31.429 31.700 -0.003 0.000 0.787 65 Y N 0.266 120.538 120.300 -0.046 0.000 2.384 65 Y HA -0.142 4.408 4.550 0.000 0.000 0.289 65 Y C 2.081 177.810 175.900 -0.284 0.000 1.152 65 Y CA 1.456 59.471 58.100 -0.140 0.000 1.258 65 Y CB -2.597 35.805 38.460 -0.098 0.000 0.979 65 Y HN -0.002 nan 8.280 nan 0.000 0.549 66 T N -2.747 111.388 114.554 -0.699 0.000 3.025 66 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 66 T C 1.357 175.820 174.700 -0.395 0.000 1.126 66 T CA 1.389 63.129 62.100 -0.600 0.000 1.105 66 T CB -0.903 67.490 68.868 -0.792 0.000 0.884 66 T HN 0.649 nan 8.240 nan 0.000 0.522 67 T N -2.230 112.108 114.554 -0.361 0.000 2.990 67 T HA 0.285 4.635 4.350 -0.000 0.000 0.250 67 T C 1.785 176.351 174.700 -0.224 0.000 1.041 67 T CA -0.257 61.640 62.100 -0.338 0.000 1.010 67 T CB 0.116 68.749 68.868 -0.391 0.000 1.003 67 T HN 0.398 nan 8.240 nan 0.000 0.499 68 Q N 0.524 120.208 119.800 -0.193 0.000 2.123 68 Q HA 0.399 4.739 4.340 -0.000 0.000 0.193 68 Q C 0.587 176.501 176.000 -0.143 0.000 0.981 68 Q CA 0.124 55.847 55.803 -0.132 0.000 0.833 68 Q CB -0.076 28.613 28.738 -0.082 0.000 0.914 68 Q HN 0.371 nan 8.270 nan 0.000 0.484 69 M N 2.053 121.524 119.600 -0.215 0.000 2.240 69 M HA -0.123 4.357 4.480 -0.000 0.000 0.346 69 M C -0.226 175.990 176.300 -0.140 0.000 1.236 69 M CA 0.784 55.932 55.300 -0.253 0.000 0.986 69 M CB 0.386 32.658 32.600 -0.546 0.000 1.786 69 M HN 0.202 nan 8.290 nan 0.000 0.457 70 Q N 1.369 121.175 119.800 0.010 0.000 2.260 70 Q HA 0.706 5.046 4.340 -0.000 0.000 0.238 70 Q C 0.077 176.245 176.000 0.280 0.000 0.948 70 Q CA -0.294 55.574 55.803 0.107 0.000 0.895 70 Q CB 1.631 30.409 28.738 0.067 0.000 1.218 70 Q HN 0.904 nan 8.270 nan 0.000 0.470 71 G N 0.832 109.783 108.800 0.251 0.000 2.312 71 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.347 71 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.347 71 G C -2.647 172.340 174.900 0.145 0.000 1.564 71 G CA -0.884 44.358 45.100 0.237 0.000 0.981 71 G HN 0.416 nan 8.290 nan 0.000 0.678 72 P HA 0.004 nan 4.420 nan 0.000 0.229 72 P C 1.071 178.383 177.300 0.020 0.000 1.160 72 P CA 1.025 64.157 63.100 0.054 0.000 0.777 72 P CB 0.072 31.814 31.700 0.070 0.000 0.814 73 N N -1.455 117.193 118.700 -0.086 0.000 2.322 73 N HA -0.037 4.703 4.740 -0.000 0.000 0.194 73 N C -0.134 175.238 175.510 -0.229 0.000 1.126 73 N CA 0.006 52.977 53.050 -0.131 0.000 0.845 73 N CB -0.472 37.906 38.487 -0.182 0.000 0.976 73 N HN 0.139 nan 8.380 nan 0.000 0.475 74 Y N -0.003 120.344 120.300 0.078 0.000 2.621 74 Y HA 0.649 5.199 4.550 -0.000 0.000 0.334 74 Y C 0.490 176.332 175.900 -0.095 0.000 1.074 74 Y CA -1.712 56.361 58.100 -0.045 0.000 1.149 74 Y CB 1.319 39.762 38.460 -0.029 0.000 1.302 74 Y HN 0.028 nan 8.280 nan 0.000 0.501 75 A N 0.139 122.963 122.820 0.007 0.000 3.003 75 A HA 0.576 4.896 4.320 -0.000 0.000 0.301 75 A C 1.245 178.711 177.584 -0.196 0.000 1.280 75 A CA 0.335 52.297 52.037 -0.126 0.000 0.973 75 A CB -1.067 17.794 19.000 -0.232 0.000 1.110 75 A HN 0.787 nan 8.150 nan 0.000 0.590 76 A N 0.287 123.051 122.820 -0.093 0.000 2.014 76 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 76 A C 1.041 178.566 177.584 -0.100 0.000 1.163 76 A CA 1.294 53.264 52.037 -0.112 0.000 0.652 76 A CB -0.181 18.786 19.000 -0.054 0.000 0.808 76 A HN 0.634 nan 8.150 nan 0.000 0.449 77 D N -2.940 117.420 120.400 -0.067 0.000 2.592 77 D HA 0.347 4.987 4.640 -0.000 0.000 0.259 77 D C 0.729 176.990 176.300 -0.064 0.000 1.144 77 D CA -0.616 53.351 54.000 -0.056 0.000 1.080 77 D CB 0.232 41.018 40.800 -0.024 0.000 1.225 77 D HN -0.113 nan 8.370 nan 0.000 0.619 78 Q N -0.221 119.551 119.800 -0.046 0.000 2.046 78 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 78 Q C 2.095 178.078 176.000 -0.027 0.000 0.975 78 Q CA 1.705 57.484 55.803 -0.040 0.000 0.836 78 Q CB -0.331 28.390 28.738 -0.028 0.000 0.896 78 Q HN 0.579 nan 8.270 nan 0.000 0.428 79 R N -0.806 119.683 120.500 -0.018 0.000 2.113 79 R HA -0.180 4.160 4.340 -0.000 0.000 0.244 79 R C 1.989 178.284 176.300 -0.008 0.000 1.142 79 R CA 1.861 57.955 56.100 -0.010 0.000 0.953 79 R CB -0.837 29.462 30.300 -0.002 0.000 0.860 79 R HN 0.426 nan 8.270 nan 0.000 0.438 80 G N 0.290 109.085 108.800 -0.010 0.000 2.421 80 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 80 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 80 G C 1.371 176.269 174.900 -0.003 0.000 1.143 80 G CA 0.531 45.629 45.100 -0.003 0.000 0.784 80 G HN 0.317 nan 8.290 nan 0.000 0.541 81 K N 0.126 120.512 120.400 -0.022 0.000 2.062 81 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 81 K C 2.110 178.734 176.600 0.040 0.000 1.051 81 K CA 1.197 57.497 56.287 0.021 0.000 0.941 81 K CB -0.005 32.473 32.500 -0.037 0.000 0.719 81 K HN 0.072 nan 8.250 nan 0.000 0.440 82 D N 0.741 121.143 120.400 0.004 0.000 2.117 82 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 82 D C 1.731 178.017 176.300 -0.024 0.000 0.987 82 D CA 1.123 55.117 54.000 -0.010 0.000 0.829 82 D CB 0.055 40.846 40.800 -0.015 0.000 0.961 82 D HN 0.073 nan 8.370 nan 0.000 0.460 83 K N 0.291 120.680 120.400 -0.017 0.000 2.032 83 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 83 K C 2.360 178.952 176.600 -0.014 0.000 1.048 83 K CA 0.618 56.889 56.287 -0.027 0.000 0.927 83 K CB -0.846 31.647 32.500 -0.011 0.000 0.712 83 K HN 0.224 nan 8.250 nan 0.000 0.441 84 C N 1.078 120.390 119.300 0.020 0.000 2.413 84 C HA -0.122 4.338 4.460 -0.000 0.000 0.276 84 C C 2.923 177.900 174.990 -0.022 0.000 1.236 84 C CA 1.310 60.340 59.018 0.021 0.000 1.735 84 C CB -0.940 26.824 27.740 0.041 0.000 2.031 84 C HN 0.546 nan 8.230 nan 0.000 0.474 85 A N 0.147 122.948 122.820 -0.032 0.000 1.933 85 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 85 A C 2.397 179.928 177.584 -0.087 0.000 1.175 85 A CA 1.701 53.703 52.037 -0.058 0.000 0.628 85 A CB -0.803 18.175 19.000 -0.037 0.000 0.814 85 A HN 0.736 nan 8.150 nan 0.000 0.444 86 R N -0.237 120.183 120.500 -0.134 0.000 2.080 86 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 86 R C 1.502 177.518 176.300 -0.472 0.000 1.137 86 R CA 2.104 58.023 56.100 -0.301 0.000 0.943 86 R CB -0.492 29.622 30.300 -0.309 0.000 0.846 86 R HN 0.445 nan 8.270 nan 0.000 0.431 87 D N 0.459 120.716 120.400 -0.239 0.000 2.104 87 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 87 D C 1.908 178.353 176.300 0.242 0.000 0.994 87 D CA 1.421 55.423 54.000 0.003 0.000 0.830 87 D CB -0.219 40.784 40.800 0.339 0.000 0.959 87 D HN 0.346 nan 8.370 nan 0.000 0.452 88 I N 0.465 121.136 120.570 0.168 0.000 2.361 88 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 88 I C 2.440 178.666 176.117 0.182 0.000 1.133 88 I CA 1.156 62.565 61.300 0.183 0.000 1.413 88 I CB -0.461 37.554 38.000 0.025 0.000 1.073 88 I HN 0.023 nan 8.210 nan 0.000 0.424 89 G N 0.142 108.981 108.800 0.065 0.000 2.422 89 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 89 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 89 G C 1.464 176.481 174.900 0.195 0.000 1.140 89 G CA 0.411 45.555 45.100 0.073 0.000 0.775 89 G HN 0.219 nan 8.290 nan 0.000 0.545 90 Y N -0.132 120.223 120.300 0.091 0.000 2.200 90 Y HA -0.015 4.535 4.550 -0.000 0.000 0.290 90 Y C 2.550 178.447 175.900 -0.006 0.000 1.137 90 Y CA 0.025 58.132 58.100 0.011 0.000 1.163 90 Y CB -1.072 37.380 38.460 -0.013 0.000 0.988 90 Y HN 0.272 nan 8.280 nan 0.000 0.518 91 Y N -1.024 119.394 120.300 0.197 0.000 2.181 91 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 91 Y C 2.454 178.405 175.900 0.086 0.000 1.146 91 Y CA 1.249 59.429 58.100 0.134 0.000 1.164 91 Y CB -0.714 37.837 38.460 0.153 0.000 0.982 91 Y HN 0.057 nan 8.280 nan 0.000 0.515 92 L N 0.475 121.839 121.223 0.235 0.000 2.027 92 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 92 L C 2.488 179.365 176.870 0.012 0.000 1.074 92 L CA 1.746 56.663 54.840 0.129 0.000 0.745 92 L CB -0.759 41.366 42.059 0.110 0.000 0.898 92 L HN 0.103 nan 8.230 nan 0.000 0.433 93 R N -1.417 119.052 120.500 -0.051 0.000 2.105 93 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 93 R C 2.061 178.047 176.300 -0.524 0.000 1.135 93 R CA 1.657 57.583 56.100 -0.291 0.000 0.967 93 R CB -0.106 30.034 30.300 -0.268 0.000 0.861 93 R HN 0.281 nan 8.270 nan 0.000 0.442 94 M N -0.127 119.319 119.600 -0.255 0.000 2.229 94 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 94 M C 2.185 178.443 176.300 -0.070 0.000 1.063 94 M CA 1.047 56.268 55.300 -0.131 0.000 1.114 94 M CB -0.460 32.124 32.600 -0.027 0.000 1.387 94 M HN 0.071 nan 8.290 nan 0.000 0.420 95 V N 0.553 120.450 119.914 -0.029 0.000 2.427 95 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 95 V C 2.638 178.714 176.094 -0.030 0.000 1.051 95 V CA 2.175 64.482 62.300 0.013 0.000 1.048 95 V CB -1.361 30.534 31.823 0.120 0.000 0.666 95 V HN 0.603 nan 8.190 nan 0.000 0.456 96 T N -2.529 111.992 114.554 -0.055 0.000 2.867 96 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 96 T C 1.868 176.604 174.700 0.061 0.000 1.057 96 T CA 1.283 63.373 62.100 -0.016 0.000 1.136 96 T CB -0.477 68.367 68.868 -0.040 0.000 0.874 96 T HN 0.381 nan 8.240 nan 0.000 0.466 97 Y N 1.047 121.323 120.300 -0.040 0.000 2.242 97 Y HA 0.078 4.628 4.550 -0.000 0.000 0.291 97 Y C 3.106 178.920 175.900 -0.144 0.000 1.137 97 Y CA -0.910 57.159 58.100 -0.052 0.000 1.181 97 Y CB -1.285 37.172 38.460 -0.005 0.000 0.989 97 Y HN 0.360 nan 8.280 nan 0.000 0.527 98 C N -0.505 118.728 119.300 -0.112 0.000 2.440 98 C HA -0.115 4.345 4.460 -0.000 0.000 0.278 98 C C 2.841 177.588 174.990 -0.404 0.000 1.295 98 C CA 0.532 59.259 59.018 -0.485 0.000 1.738 98 C CB -1.405 25.697 27.740 -1.063 0.000 1.987 98 C HN 0.452 nan 8.230 nan 0.000 0.492 99 L N 0.167 121.299 121.223 -0.151 0.000 2.109 99 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 99 L C 2.291 179.186 176.870 0.042 0.000 1.086 99 L CA 1.424 56.299 54.840 0.059 0.000 0.760 99 L CB -0.420 41.702 42.059 0.105 0.000 0.910 99 L HN 0.276 nan 8.230 nan 0.000 0.437 100 I N -0.287 120.303 120.570 0.034 0.000 2.439 100 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 100 I C 2.578 178.699 176.117 0.006 0.000 1.139 100 I CA 1.165 62.489 61.300 0.040 0.000 1.438 100 I CB -0.292 37.748 38.000 0.067 0.000 1.085 100 I HN 0.156 nan 8.210 nan 0.000 0.427 101 A N -0.176 122.625 122.820 -0.031 0.000 2.021 101 A HA 0.291 4.611 4.320 -0.000 0.000 0.216 101 A C 1.964 179.510 177.584 -0.064 0.000 1.163 101 A CA 0.905 52.905 52.037 -0.062 0.000 0.676 101 A CB -0.545 18.396 19.000 -0.098 0.000 0.818 101 A HN 0.520 nan 8.150 nan 0.000 0.453 102 G N -2.571 106.204 108.800 -0.042 0.000 2.132 102 G HA2 0.233 4.193 3.960 -0.000 0.000 0.234 102 G HA3 0.233 4.193 3.960 -0.000 0.000 0.234 102 G C 0.577 175.487 174.900 0.018 0.000 0.989 102 G CA 0.349 45.455 45.100 0.008 0.000 0.676 102 G HN 1.811 nan 8.290 nan 0.000 0.522 103 G N -2.229 106.529 108.800 -0.070 0.000 2.608 103 G HA2 0.696 4.656 3.960 -0.000 0.000 0.291 103 G HA3 0.696 4.656 3.960 -0.000 0.000 0.291 103 G C 0.570 175.303 174.900 -0.278 0.000 1.425 103 G CA 0.799 45.848 45.100 -0.084 0.000 0.787 103 G HN 1.248 nan 8.290 nan 0.000 0.484 104 T N -1.926 112.473 114.554 -0.258 0.000 3.148 104 T HA 0.219 4.569 4.350 -0.000 0.000 0.253 104 T C 2.211 176.756 174.700 -0.259 0.000 1.134 104 T CA 1.393 63.262 62.100 -0.385 0.000 1.051 104 T CB 0.054 68.507 68.868 -0.692 0.000 0.959 104 T HN 1.055 nan 8.240 nan 0.000 0.525 105 G N 2.993 111.663 108.800 -0.217 0.000 2.631 105 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 105 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 105 G C -0.569 174.174 174.900 -0.261 0.000 1.214 105 G CA 1.022 46.000 45.100 -0.203 0.000 0.785 105 G HN 0.462 nan 8.290 nan 0.000 0.596 106 P HA -0.153 nan 4.420 nan 0.000 0.215 106 P C 2.097 179.279 177.300 -0.197 0.000 1.157 106 P CA 1.503 64.436 63.100 -0.279 0.000 0.874 106 P CB -0.172 31.531 31.700 0.005 0.000 0.790 107 M N -0.875 118.673 119.600 -0.087 0.000 2.132 107 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 107 M C 1.395 177.681 176.300 -0.023 0.000 1.065 107 M CA 1.885 57.176 55.300 -0.013 0.000 1.122 107 M CB -0.488 32.133 32.600 0.035 0.000 1.365 107 M HN -0.197 nan 8.290 nan 0.000 0.411 108 D N 0.486 120.863 120.400 -0.039 0.000 2.106 108 D HA -0.197 4.443 4.640 -0.000 0.000 0.191 108 D C 1.957 178.205 176.300 -0.087 0.000 0.997 108 D CA 1.599 55.592 54.000 -0.013 0.000 0.834 108 D CB -0.425 40.361 40.800 -0.025 0.000 0.956 108 D HN 0.498 nan 8.370 nan 0.000 0.448 109 E N -0.220 119.846 120.200 -0.224 0.000 2.072 109 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 109 E C 2.116 178.632 176.600 -0.139 0.000 0.985 109 E CA 0.798 57.034 56.400 -0.273 0.000 0.801 109 E CB -0.283 29.099 29.700 -0.530 0.000 0.750 109 E HN 0.458 nan 8.360 nan 0.000 0.452 110 Y N -0.339 119.930 120.300 -0.051 0.000 2.517 110 Y HA 0.186 4.736 4.550 -0.000 0.000 0.281 110 Y C 2.015 177.849 175.900 -0.110 0.000 1.125 110 Y CA 0.156 58.210 58.100 -0.076 0.000 1.283 110 Y CB 0.016 38.439 38.460 -0.062 0.000 1.042 110 Y HN -0.013 nan 8.280 nan 0.000 0.547 111 L N -2.211 119.026 121.223 0.023 0.000 2.688 111 L HA 0.147 4.487 4.340 -0.000 0.000 0.216 111 L C 1.714 178.537 176.870 -0.079 0.000 1.036 111 L CA 0.304 55.095 54.840 -0.081 0.000 0.906 111 L CB -0.074 41.868 42.059 -0.196 0.000 1.501 111 L HN -0.181 nan 8.230 nan 0.000 0.489 112 I N 1.751 122.297 120.570 -0.041 0.000 2.202 112 I HA -0.097 4.073 4.170 -0.000 0.000 0.242 112 I C 1.446 177.554 176.117 -0.014 0.000 1.091 112 I CA 0.984 62.273 61.300 -0.017 0.000 1.368 112 I CB -1.177 36.843 38.000 0.033 0.000 1.058 112 I HN 0.274 nan 8.210 nan 0.000 0.410 113 A N 1.215 124.029 122.820 -0.010 0.000 2.500 113 A HA 0.368 4.688 4.320 -0.000 0.000 0.285 113 A C 1.365 178.946 177.584 -0.005 0.000 1.183 113 A CA 0.835 52.867 52.037 -0.008 0.000 0.851 113 A CB -0.940 18.052 19.000 -0.012 0.000 1.091 113 A HN 0.793 nan 8.150 nan 0.000 0.521 114 G N 1.975 110.773 108.800 -0.004 0.000 2.144 114 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 114 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 114 G C 0.734 175.637 174.900 0.006 0.000 0.988 114 G CA 0.402 45.503 45.100 0.003 0.000 0.659 114 G HN 1.080 nan 8.290 nan 0.000 0.522 115 I N 1.071 121.637 120.570 -0.007 0.000 2.394 115 I HA 0.061 4.231 4.170 -0.000 0.000 0.251 115 I C 2.099 178.214 176.117 -0.003 0.000 1.136 115 I CA 2.165 63.458 61.300 -0.013 0.000 1.425 115 I CB -0.045 37.936 38.000 -0.032 0.000 1.079 115 I HN 0.176 nan 8.210 nan 0.000 0.425 116 D N 0.534 120.930 120.400 -0.007 0.000 2.123 116 D HA -0.207 4.433 4.640 -0.000 0.000 0.196 116 D C 2.064 178.363 176.300 -0.002 0.000 0.992 116 D CA 1.354 55.349 54.000 -0.009 0.000 0.833 116 D CB -0.185 40.607 40.800 -0.014 0.000 0.954 116 D HN 0.429 nan 8.370 nan 0.000 0.455 117 E N -0.011 120.193 120.200 0.006 0.000 2.072 117 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 117 E C 2.065 178.687 176.600 0.035 0.000 0.982 117 E CA 0.253 56.657 56.400 0.006 0.000 0.803 117 E CB -0.098 29.605 29.700 0.006 0.000 0.755 117 E HN 0.158 nan 8.360 nan 0.000 0.453 118 I N 1.468 122.093 120.570 0.090 0.000 2.226 118 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 118 I C 1.667 177.936 176.117 0.254 0.000 1.100 118 I CA 1.260 62.696 61.300 0.228 0.000 1.374 118 I CB -0.589 37.519 38.000 0.179 0.000 1.057 118 I HN 0.087 nan 8.210 nan 0.000 0.413 119 N N -0.008 118.759 118.700 0.112 0.000 2.142 119 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 119 N C 2.031 177.563 175.510 0.035 0.000 1.023 119 N CA 0.888 53.982 53.050 0.074 0.000 0.852 119 N CB -0.327 38.160 38.487 0.001 0.000 0.998 119 N HN 0.287 nan 8.380 nan 0.000 0.424 120 R N 0.421 120.921 120.500 -0.000 0.000 2.070 120 R HA -0.054 4.286 4.340 -0.000 0.000 0.233 120 R C 1.672 177.930 176.300 -0.071 0.000 1.137 120 R CA 1.641 57.718 56.100 -0.038 0.000 0.945 120 R CB -0.467 29.807 30.300 -0.043 0.000 0.845 120 R HN 0.197 nan 8.270 nan 0.000 0.430 121 T N 0.391 114.872 114.554 -0.122 0.000 2.684 121 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 121 T C 1.106 175.553 174.700 -0.420 0.000 1.036 121 T CA 1.522 63.423 62.100 -0.332 0.000 1.148 121 T CB -0.220 68.327 68.868 -0.535 0.000 0.863 121 T HN 0.197 nan 8.240 nan 0.000 0.436 122 F N 1.437 121.383 119.950 -0.007 0.000 2.645 122 F HA 0.280 4.807 4.527 0.000 0.000 0.300 122 F C 0.679 176.468 175.800 -0.020 0.000 1.115 122 F CA -0.428 57.572 58.000 -0.001 0.000 1.355 122 F CB -0.575 38.441 39.000 0.026 0.000 1.026 122 F HN 0.127 nan 8.300 nan 0.000 0.536 123 E N 0.490 120.730 120.200 0.066 0.000 2.328 123 E HA -0.245 4.105 4.350 -0.000 0.000 0.233 123 E C -0.553 176.019 176.600 -0.046 0.000 1.219 123 E CA 0.199 56.595 56.400 -0.006 0.000 0.717 123 E CB -2.182 27.509 29.700 -0.016 0.000 1.210 123 E HN 0.455 nan 8.360 nan 0.000 0.381 124 L N 0.686 121.893 121.223 -0.028 0.000 2.289 124 L HA 0.315 4.655 4.340 -0.000 0.000 0.285 124 L C 0.763 177.340 176.870 -0.489 0.000 1.049 124 L CA -0.493 54.270 54.840 -0.128 0.000 0.804 124 L CB 1.627 43.819 42.059 0.222 0.000 1.195 124 L HN -0.013 nan 8.230 nan 0.000 0.428 125 S N 3.378 118.234 115.700 -1.408 0.000 2.513 125 S HA 0.321 4.791 4.470 -0.000 0.000 0.276 125 S C -1.595 172.642 174.600 -0.605 0.000 1.254 125 S CA -1.370 56.127 58.200 -1.171 0.000 1.053 125 S CB 1.194 63.303 63.200 -1.819 0.000 0.958 125 S HN 0.381 nan 8.310 nan 0.000 0.491 126 P HA -0.017 nan 4.420 nan 0.000 0.220 126 P C 1.235 178.539 177.300 0.007 0.000 1.148 126 P CA 0.806 63.904 63.100 -0.002 0.000 0.803 126 P CB 0.081 31.764 31.700 -0.028 0.000 0.782 127 S N -1.574 114.038 115.700 -0.148 0.000 2.402 127 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 127 S C 1.444 176.083 174.600 0.066 0.000 1.021 127 S CA 0.834 59.020 58.200 -0.024 0.000 0.974 127 S CB -0.829 62.346 63.200 -0.043 0.000 0.800 127 S HN 0.223 nan 8.310 nan 0.000 0.484 128 W N 0.882 122.008 121.300 -0.291 0.000 2.358 128 W HA 0.004 4.664 4.660 -0.000 0.000 0.303 128 W C 1.841 178.172 176.519 -0.314 0.000 1.208 128 W CA 0.184 57.300 57.345 -0.382 0.000 1.274 128 W CB -1.567 27.545 29.460 -0.581 0.000 1.138 128 W HN 0.415 nan 8.180 nan 0.000 0.515 129 Y N -0.378 119.970 120.300 0.079 0.000 2.395 129 Y HA -0.042 4.508 4.550 -0.000 0.000 0.293 129 Y C 2.468 178.298 175.900 -0.117 0.000 1.123 129 Y CA 0.878 58.902 58.100 -0.127 0.000 1.227 129 Y CB -0.979 37.329 38.460 -0.252 0.000 1.012 129 Y HN -0.166 nan 8.280 nan 0.000 0.552 130 I N -0.229 120.418 120.570 0.127 0.000 2.394 130 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 130 I C 2.327 178.511 176.117 0.111 0.000 1.136 130 I CA 1.331 62.694 61.300 0.105 0.000 1.425 130 I CB -0.080 37.988 38.000 0.114 0.000 1.079 130 I HN 0.167 nan 8.210 nan 0.000 0.425 131 E N 1.497 121.789 120.200 0.154 0.000 2.072 131 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 131 E C 2.111 178.764 176.600 0.088 0.000 0.985 131 E CA 1.608 58.097 56.400 0.149 0.000 0.801 131 E CB -0.105 29.745 29.700 0.250 0.000 0.750 131 E HN 0.393 nan 8.360 nan 0.000 0.452 132 A N 0.404 123.243 122.820 0.031 0.000 1.902 132 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 132 A C 2.292 179.923 177.584 0.078 0.000 1.181 132 A CA 1.379 53.416 52.037 -0.001 0.000 0.623 132 A CB -0.738 18.205 19.000 -0.094 0.000 0.818 132 A HN 0.334 nan 8.150 nan 0.000 0.443 133 L N -0.602 120.653 121.223 0.052 0.000 2.083 133 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 133 L C 2.562 179.497 176.870 0.110 0.000 1.083 133 L CA 1.586 56.480 54.840 0.091 0.000 0.752 133 L CB -0.414 41.695 42.059 0.083 0.000 0.899 133 L HN 0.339 nan 8.230 nan 0.000 0.433 134 K N -0.808 119.652 120.400 0.100 0.000 2.097 134 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 134 K C 2.139 178.781 176.600 0.070 0.000 1.049 134 K CA 1.674 58.008 56.287 0.079 0.000 0.933 134 K CB -0.306 32.240 32.500 0.076 0.000 0.717 134 K HN 0.237 nan 8.250 nan 0.000 0.442 135 Y N 1.792 122.085 120.300 -0.012 0.000 2.163 135 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 135 Y C 1.905 177.789 175.900 -0.027 0.000 1.136 135 Y CA 1.308 59.390 58.100 -0.030 0.000 1.147 135 Y CB -0.134 38.302 38.460 -0.041 0.000 0.987 135 Y HN -0.079 nan 8.280 nan 0.000 0.509 136 I N 0.427 121.076 120.570 0.132 0.000 2.264 136 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 136 I C 2.424 178.526 176.117 -0.024 0.000 1.111 136 I CA 1.753 63.100 61.300 0.078 0.000 1.382 136 I CB -0.496 37.612 38.000 0.181 0.000 1.060 136 I HN 0.211 nan 8.210 nan 0.000 0.418 137 K N 1.335 121.726 120.400 -0.014 0.000 2.148 137 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 137 K C 1.944 178.336 176.600 -0.348 0.000 1.050 137 K CA 1.361 57.617 56.287 -0.051 0.000 0.942 137 K CB 0.005 32.520 32.500 0.025 0.000 0.724 137 K HN 0.305 nan 8.250 nan 0.000 0.446 138 A N 0.105 122.728 122.820 -0.329 0.000 2.238 138 A HA 0.102 4.422 4.320 -0.000 0.000 0.210 138 A C 0.966 178.283 177.584 -0.445 0.000 1.179 138 A CA 0.280 52.102 52.037 -0.358 0.000 0.827 138 A CB 0.077 18.923 19.000 -0.256 0.000 0.856 138 A HN 0.323 nan 8.150 nan 0.000 0.488 139 N N -0.791 117.599 118.700 -0.517 0.000 2.159 139 N HA 0.001 4.741 4.740 -0.000 0.000 0.217 139 N C 0.905 176.283 175.510 -0.220 0.000 1.223 139 N CA 0.583 53.385 53.050 -0.413 0.000 0.896 139 N CB 0.108 38.235 38.487 -0.600 0.000 1.064 139 N HN 0.776 nan 8.380 nan 0.000 0.518 140 H N 0.373 119.393 119.070 -0.083 0.000 2.457 140 H HA 0.136 4.692 4.556 -0.000 0.000 0.294 140 H C 1.489 176.804 175.328 -0.022 0.000 1.064 140 H CA 1.191 57.222 56.048 -0.027 0.000 1.330 140 H CB -0.663 29.099 29.762 0.001 0.000 1.395 140 H HN 0.107 nan 8.280 nan 0.000 0.541 141 G N 0.330 109.214 108.800 0.139 0.000 2.198 141 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 141 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 141 G C -0.042 174.987 174.900 0.215 0.000 1.025 141 G CA 0.449 45.626 45.100 0.129 0.000 0.769 141 G HN 0.476 nan 8.290 nan 0.000 0.507 142 L N -0.222 121.253 121.223 0.421 0.000 2.456 142 L HA 0.704 5.044 4.340 -0.000 0.000 0.257 142 L C 0.866 177.800 176.870 0.106 0.000 1.162 142 L CA -0.338 54.574 54.840 0.120 0.000 0.808 142 L CB 1.603 43.566 42.059 -0.161 0.000 1.136 142 L HN 0.189 nan 8.230 nan 0.000 0.466 143 S N -0.841 114.885 115.700 0.043 0.000 2.632 143 S HA 0.798 5.268 4.470 -0.000 0.000 0.289 143 S C 0.026 174.637 174.600 0.017 0.000 1.115 143 S CA 0.192 58.415 58.200 0.037 0.000 0.889 143 S CB 1.680 64.898 63.200 0.030 0.000 1.116 143 S HN 1.074 nan 8.310 nan 0.000 0.486 144 G N 2.577 111.387 108.800 0.016 0.000 2.564 144 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.273 144 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.273 144 G C 0.171 175.071 174.900 0.000 0.000 1.242 144 G CA 0.712 45.817 45.100 0.008 0.000 0.951 144 G HN 0.683 nan 8.290 nan 0.000 0.564 145 D N 0.419 120.818 120.400 -0.002 0.000 2.149 145 D HA 0.027 4.667 4.640 -0.000 0.000 0.198 145 D C 2.803 179.092 176.300 -0.019 0.000 0.990 145 D CA 2.392 56.387 54.000 -0.010 0.000 0.839 145 D CB -0.815 39.983 40.800 -0.002 0.000 0.948 145 D HN 0.882 nan 8.370 nan 0.000 0.460 146 A N 1.122 123.933 122.820 -0.016 0.000 1.892 146 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 146 A C 2.348 179.889 177.584 -0.072 0.000 1.188 146 A CA 2.706 54.725 52.037 -0.030 0.000 0.631 146 A CB -0.881 18.104 19.000 -0.025 0.000 0.822 146 A HN 0.265 nan 8.150 nan 0.000 0.447 147 A N -0.712 122.069 122.820 -0.064 0.000 1.902 147 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 147 A C 2.229 179.786 177.584 -0.045 0.000 1.181 147 A CA 1.809 53.801 52.037 -0.074 0.000 0.623 147 A CB -0.994 18.034 19.000 0.046 0.000 0.818 147 A HN 0.481 nan 8.150 nan 0.000 0.443 148 V N -0.040 119.855 119.914 -0.032 0.000 2.332 148 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 148 V C 2.470 178.503 176.094 -0.102 0.000 1.055 148 V CA 2.318 64.591 62.300 -0.044 0.000 1.038 148 V CB -0.754 31.047 31.823 -0.037 0.000 0.651 148 V HN 0.681 nan 8.190 nan 0.000 0.450 149 E N -0.050 120.079 120.200 -0.119 0.000 2.046 149 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 149 E C 2.353 178.781 176.600 -0.286 0.000 0.982 149 E CA 1.102 57.369 56.400 -0.221 0.000 0.800 149 E CB -0.183 29.457 29.700 -0.100 0.000 0.756 149 E HN 0.549 nan 8.360 nan 0.000 0.449 150 A N 1.642 124.401 122.820 -0.101 0.000 1.883 150 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 150 A C 1.890 179.476 177.584 0.003 0.000 1.186 150 A CA 1.802 53.836 52.037 -0.005 0.000 0.624 150 A CB -0.708 18.207 19.000 -0.141 0.000 0.822 150 A HN 0.227 nan 8.150 nan 0.000 0.444 151 N N 0.371 119.063 118.700 -0.014 0.000 2.223 151 N HA -0.143 4.596 4.740 -0.000 0.000 0.185 151 N C 2.045 177.555 175.510 -0.000 0.000 1.016 151 N CA 1.718 54.802 53.050 0.056 0.000 0.863 151 N CB -0.485 38.048 38.487 0.078 0.000 0.983 151 N HN 0.676 nan 8.380 nan 0.000 0.429 152 S N -0.268 115.345 115.700 -0.147 0.000 2.382 152 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 152 S C 1.806 176.332 174.600 -0.123 0.000 1.027 152 S CA 0.728 58.809 58.200 -0.200 0.000 0.991 152 S CB -0.510 62.458 63.200 -0.386 0.000 0.823 152 S HN 0.275 nan 8.310 nan 0.000 0.469 153 Y N 1.108 121.459 120.300 0.086 0.000 2.286 153 Y HA 0.248 4.798 4.550 -0.000 0.000 0.293 153 Y C 2.415 178.434 175.900 0.199 0.000 1.124 153 Y CA -0.215 57.956 58.100 0.118 0.000 1.178 153 Y CB -0.813 37.682 38.460 0.059 0.000 1.010 153 Y HN 0.208 nan 8.280 nan 0.000 0.536 154 L N 0.352 121.748 121.223 0.289 0.000 2.012 154 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 154 L C 1.756 178.754 176.870 0.214 0.000 1.073 154 L CA 1.861 56.848 54.840 0.245 0.000 0.748 154 L CB -1.223 40.955 42.059 0.198 0.000 0.891 154 L HN 0.188 nan 8.230 nan 0.000 0.431 155 D N -2.079 118.426 120.400 0.174 0.000 2.219 155 D HA -0.223 4.417 4.640 -0.000 0.000 0.205 155 D C 2.059 178.460 176.300 0.168 0.000 0.970 155 D CA 0.757 54.840 54.000 0.138 0.000 0.851 155 D CB -0.034 40.824 40.800 0.097 0.000 0.943 155 D HN 0.361 nan 8.370 nan 0.000 0.488 156 Y N 1.472 121.835 120.300 0.106 0.000 2.200 156 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 156 Y C 2.213 178.186 175.900 0.121 0.000 1.137 156 Y CA 1.728 59.895 58.100 0.113 0.000 1.163 156 Y CB -0.281 38.277 38.460 0.163 0.000 0.988 156 Y HN -0.053 nan 8.280 nan 0.000 0.518 157 A N 0.319 123.270 122.820 0.218 0.000 1.898 157 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 157 A C 2.292 179.929 177.584 0.089 0.000 1.181 157 A CA 1.794 53.927 52.037 0.160 0.000 0.620 157 A CB -1.092 18.106 19.000 0.330 0.000 0.819 157 A HN 0.573 nan 8.150 nan 0.000 0.442 158 I N 0.069 120.697 120.570 0.098 0.000 2.286 158 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 158 I C 2.090 178.219 176.117 0.019 0.000 1.115 158 I CA 1.074 62.416 61.300 0.069 0.000 1.392 158 I CB -0.348 37.699 38.000 0.078 0.000 1.065 158 I HN 0.383 nan 8.210 nan 0.000 0.418 159 N N 0.800 119.486 118.700 -0.023 0.000 2.331 159 N HA -0.054 4.686 4.740 -0.000 0.000 0.180 159 N C 1.803 177.249 175.510 -0.105 0.000 1.019 159 N CA 1.236 54.251 53.050 -0.059 0.000 0.881 159 N CB 0.074 38.517 38.487 -0.072 0.000 0.972 159 N HN 0.304 nan 8.380 nan 0.000 0.435 160 A N 0.417 123.138 122.820 -0.164 0.000 2.119 160 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 160 A C 1.935 179.482 177.584 -0.062 0.000 1.152 160 A CA 0.534 52.475 52.037 -0.160 0.000 0.708 160 A CB -0.129 18.732 19.000 -0.231 0.000 0.805 160 A HN 0.169 nan 8.150 nan 0.000 0.460 161 L N -0.081 121.130 121.223 -0.020 0.000 2.640 161 L HA 0.147 4.487 4.340 -0.000 0.000 0.230 161 L C 0.916 177.787 176.870 0.002 0.000 1.123 161 L CA 0.344 55.188 54.840 0.007 0.000 0.900 161 L CB 0.189 42.277 42.059 0.048 0.000 1.146 161 L HN 0.473 nan 8.230 nan 0.000 0.484 162 S N 0.000 115.697 115.700 -0.006 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.200 58.200 0.000 0.000 1.107 162 S CB 0.000 63.209 63.200 0.015 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517