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_D 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 0.000 175.959 176.000 -0.069 0.000 1.003 1 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 2 V N 1.623 121.435 119.914 -0.169 0.000 2.637 2 V HA 0.297 4.417 4.120 -0.000 0.000 0.296 2 V C -0.185 175.782 176.094 -0.212 0.000 1.046 2 V CA 0.494 62.611 62.300 -0.305 0.000 1.066 2 V CB 1.057 32.259 31.823 -1.035 0.000 0.968 2 V HN 0.695 nan 8.190 nan 0.000 0.483 3 Q N 4.067 123.809 119.800 -0.096 0.000 2.353 3 Q HA 0.564 4.904 4.340 -0.000 0.000 0.275 3 Q C -2.138 173.865 176.000 0.005 0.000 1.029 3 Q CA -0.742 55.041 55.803 -0.034 0.000 0.848 3 Q CB 2.189 30.913 28.738 -0.024 0.000 1.390 3 Q HN 0.695 nan 8.270 nan 0.000 0.401 4 L N 3.181 124.419 121.223 0.026 0.000 2.377 4 L HA 0.408 4.747 4.340 -0.000 0.000 0.270 4 L C -0.822 176.057 176.870 0.015 0.000 0.991 4 L CA -0.736 54.118 54.840 0.023 0.000 0.851 4 L CB 1.893 43.969 42.059 0.028 0.000 1.218 4 L HN 0.530 nan 8.230 nan 0.000 0.420 5 Q N 3.500 123.296 119.800 -0.007 0.000 2.390 5 Q HA 0.294 4.634 4.340 -0.000 0.000 0.249 5 Q C -0.848 175.151 176.000 -0.001 0.000 0.996 5 Q CA -0.084 55.718 55.803 -0.003 0.000 0.899 5 Q CB 0.959 29.688 28.738 -0.016 0.000 1.216 5 Q HN 0.460 nan 8.270 nan 0.000 0.465 6 Q N 1.546 121.356 119.800 0.015 0.000 2.260 6 Q HA 0.370 4.710 4.340 -0.000 0.000 0.242 6 Q C 0.091 176.116 176.000 0.040 0.000 0.932 6 Q CA -0.423 55.401 55.803 0.035 0.000 0.891 6 Q CB 1.207 29.970 28.738 0.041 0.000 1.222 6 Q HN 0.868 nan 8.270 nan 0.000 0.453 7 S N 0.611 116.349 115.700 0.063 0.000 2.592 7 S HA 0.222 4.692 4.470 -0.000 0.000 0.256 7 S C 0.619 175.239 174.600 0.034 0.000 1.369 7 S CA -0.366 57.864 58.200 0.050 0.000 0.984 7 S CB 0.288 63.530 63.200 0.069 0.000 0.919 7 S HN 0.701 nan 8.310 nan 0.000 0.576 8 G N -0.378 108.433 108.800 0.018 0.000 2.616 8 G HA2 0.535 4.494 3.960 -0.000 0.000 0.268 8 G HA3 0.535 4.494 3.960 -0.000 0.000 0.268 8 G C 0.343 175.245 174.900 0.003 0.000 1.213 8 G CA -0.545 44.557 45.100 0.002 0.000 0.926 8 G HN 1.225 nan 8.290 nan 0.000 0.523 9 A N -0.698 122.115 122.820 -0.011 0.000 2.433 9 A HA 0.526 4.846 4.320 -0.000 0.000 0.250 9 A C 0.294 177.869 177.584 -0.014 0.000 1.113 9 A CA 0.597 52.626 52.037 -0.013 0.000 0.794 9 A CB 0.412 19.395 19.000 -0.029 0.000 1.067 9 A HN 0.710 nan 8.150 nan 0.000 0.510 10 E N -1.079 119.114 120.200 -0.011 0.000 2.343 10 E HA 0.560 4.910 4.350 -0.000 0.000 0.278 10 E C -1.801 174.792 176.600 -0.011 0.000 0.910 10 E CA -0.480 55.913 56.400 -0.012 0.000 0.757 10 E CB 1.602 31.297 29.700 -0.008 0.000 1.218 10 E HN 0.533 nan 8.360 nan 0.000 0.435 11 L N 3.026 124.247 121.223 -0.004 0.000 2.372 11 L HA 0.920 5.260 4.340 -0.000 0.000 0.274 11 L C -1.503 175.388 176.870 0.035 0.000 0.988 11 L CA -0.422 54.427 54.840 0.014 0.000 0.833 11 L CB 1.070 43.141 42.059 0.020 0.000 1.236 11 L HN 0.736 nan 8.230 nan 0.000 0.410 12 A N 5.420 128.266 122.820 0.044 0.000 2.423 12 A HA 0.733 5.053 4.320 -0.000 0.000 0.304 12 A C -1.001 176.617 177.584 0.058 0.000 1.104 12 A CA -0.816 51.244 52.037 0.039 0.000 0.757 12 A CB 1.737 20.746 19.000 0.014 0.000 1.313 12 A HN 0.616 nan 8.150 nan 0.000 0.423 13 K N 0.879 121.307 120.400 0.047 0.000 2.237 13 K HA 0.375 4.695 4.320 -0.000 0.000 0.270 13 K C -2.675 173.949 176.600 0.040 0.000 1.015 13 K CA -1.744 54.573 56.287 0.050 0.000 0.949 13 K CB 0.169 32.691 32.500 0.036 0.000 0.976 13 K HN 0.343 nan 8.250 nan 0.000 0.472 14 P HA -0.053 nan 4.420 nan 0.000 0.267 14 P C 0.780 178.093 177.300 0.022 0.000 1.200 14 P CA 0.932 64.054 63.100 0.036 0.000 0.772 14 P CB 0.386 32.108 31.700 0.037 0.000 0.855 15 G N 0.652 109.463 108.800 0.017 0.000 2.267 15 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 15 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 15 G C 0.607 175.506 174.900 -0.001 0.000 0.998 15 G CA 0.265 45.369 45.100 0.007 0.000 0.620 15 G HN 0.850 nan 8.290 nan 0.000 0.529 16 A N -0.139 122.682 122.820 0.001 0.000 2.260 16 A HA 0.886 5.206 4.320 -0.000 0.000 0.278 16 A C 0.937 178.508 177.584 -0.022 0.000 1.269 16 A CA 1.171 53.202 52.037 -0.009 0.000 0.824 16 A CB 0.521 19.519 19.000 -0.003 0.000 1.238 16 A HN 2.083 nan 8.150 nan 0.000 0.507 17 S N -2.502 113.177 115.700 -0.034 0.000 2.704 17 S HA 0.766 5.236 4.470 -0.000 0.000 0.296 17 S C -0.837 173.726 174.600 -0.062 0.000 1.138 17 S CA -0.044 58.123 58.200 -0.055 0.000 0.875 17 S CB 1.184 64.346 63.200 -0.065 0.000 1.151 17 S HN 2.173 nan 8.310 nan 0.000 0.500 18 V N -0.086 119.775 119.914 -0.090 0.000 3.147 18 V HA 0.783 4.903 4.120 -0.000 0.000 0.299 18 V C -2.075 173.945 176.094 -0.123 0.000 1.302 18 V CA -0.654 61.591 62.300 -0.092 0.000 1.015 18 V CB 2.172 33.942 31.823 -0.088 0.000 1.086 18 V HN 1.210 nan 8.190 nan 0.000 0.437 19 K N 5.802 126.143 120.400 -0.098 0.000 2.640 19 K HA 0.631 4.951 4.320 -0.000 0.000 0.245 19 K C -0.808 175.773 176.600 -0.031 0.000 0.962 19 K CA -0.607 55.621 56.287 -0.099 0.000 0.896 19 K CB 1.459 33.898 32.500 -0.101 0.000 1.147 19 K HN 0.820 nan 8.250 nan 0.000 0.445 20 M N 1.499 121.069 119.600 -0.049 0.000 2.267 20 M HA 0.348 4.828 4.480 -0.000 0.000 0.303 20 M C 0.261 176.677 176.300 0.192 0.000 1.164 20 M CA -0.518 54.818 55.300 0.060 0.000 1.060 20 M CB 1.575 34.214 32.600 0.065 0.000 1.455 20 M HN 0.673 nan 8.290 nan 0.000 0.483 21 S N -0.526 115.316 115.700 0.236 0.000 2.661 21 S HA 0.766 5.236 4.470 -0.000 0.000 0.285 21 S C -1.419 173.288 174.600 0.177 0.000 1.138 21 S CA -0.958 57.342 58.200 0.166 0.000 0.855 21 S CB 2.039 65.288 63.200 0.082 0.000 1.136 21 S HN 0.937 nan 8.310 nan 0.000 0.484 22 c N 1.692 120.318 118.600 0.044 0.000 2.620 22 c HA 0.759 5.329 4.570 -0.000 0.000 0.356 22 c C -1.176 172.871 174.090 -0.072 0.000 1.082 22 c CA -0.435 55.895 56.329 0.001 0.000 1.293 22 c CB 0.467 42.959 42.510 -0.031 0.000 1.836 22 c HN 1.059 nan 8.230 nan 0.000 0.453 23 K N 4.317 124.670 120.400 -0.078 0.000 2.253 23 K HA 0.780 5.100 4.320 -0.000 0.000 0.277 23 K C -0.160 176.379 176.600 -0.101 0.000 1.053 23 K CA 0.052 56.263 56.287 -0.127 0.000 0.892 23 K CB 1.149 33.583 32.500 -0.110 0.000 1.102 23 K HN 0.869 nan 8.250 nan 0.000 0.469 24 A N 3.131 125.865 122.820 -0.143 0.000 2.312 24 A HA 0.774 5.094 4.320 -0.000 0.000 0.328 24 A C -0.874 176.564 177.584 -0.243 0.000 1.158 24 A CA -0.266 51.716 52.037 -0.090 0.000 0.821 24 A CB 0.670 19.736 19.000 0.110 0.000 1.170 24 A HN 0.948 nan 8.150 nan 0.000 0.490 25 S N -0.614 114.954 115.700 -0.220 0.000 2.567 25 S HA 0.675 5.145 4.470 -0.000 0.000 0.270 25 S C 0.183 174.673 174.600 -0.184 0.000 1.152 25 S CA 0.127 58.172 58.200 -0.258 0.000 0.835 25 S CB 0.919 64.022 63.200 -0.162 0.000 1.115 25 S HN 2.628 nan 8.310 nan 0.000 0.459 26 G N 0.076 108.775 108.800 -0.168 0.000 2.141 26 G HA2 0.006 3.965 3.960 -0.000 0.000 0.231 26 G HA3 0.006 3.965 3.960 -0.000 0.000 0.231 26 G C -0.322 174.600 174.900 0.036 0.000 0.984 26 G CA 0.809 45.875 45.100 -0.057 0.000 0.660 26 G HN 2.255 nan 8.290 nan 0.000 0.525 27 Y N -2.971 117.280 120.300 -0.082 0.000 2.732 27 Y HA 0.623 5.173 4.550 -0.000 0.000 0.342 27 Y C -0.081 175.839 175.900 0.034 0.000 1.203 27 Y CA -0.880 57.185 58.100 -0.057 0.000 1.092 27 Y CB 0.152 38.489 38.460 -0.206 0.000 1.345 27 Y HN 0.211 nan 8.280 nan 0.000 0.458 28 T N 3.886 118.587 114.554 0.245 0.000 2.761 28 T HA 0.024 4.374 4.350 -0.000 0.000 0.287 28 T C 0.638 175.495 174.700 0.262 0.000 0.931 28 T CA 0.146 62.356 62.100 0.183 0.000 1.164 28 T CB -0.112 68.882 68.868 0.210 0.000 0.876 28 T HN 0.611 nan 8.240 nan 0.000 0.534 29 F N 4.109 123.967 119.950 -0.154 0.000 2.087 29 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 29 F C 2.524 178.399 175.800 0.126 0.000 1.100 29 F CA 2.125 60.067 58.000 -0.096 0.000 1.226 29 F CB -0.834 38.078 39.000 -0.147 0.000 0.983 29 F HN 0.619 nan 8.300 nan 0.000 0.479 30 T N -1.950 112.620 114.554 0.027 0.000 3.215 30 T HA 0.041 4.391 4.350 -0.000 0.000 0.254 30 T C 1.611 176.229 174.700 -0.137 0.000 1.149 30 T CA 0.136 62.161 62.100 -0.125 0.000 1.042 30 T CB -0.311 68.531 68.868 -0.044 0.000 0.966 30 T HN 0.145 nan 8.240 nan 0.000 0.534 31 R N -0.086 120.424 120.500 0.018 0.000 2.312 31 R HA 0.306 4.646 4.340 -0.000 0.000 0.205 31 R C -0.741 175.277 176.300 -0.470 0.000 0.904 31 R CA 0.142 56.148 56.100 -0.157 0.000 1.052 31 R CB 0.084 30.379 30.300 -0.009 0.000 1.014 31 R HN 0.478 nan 8.270 nan 0.000 0.503 32 Y N -1.745 118.421 120.300 -0.223 0.000 2.562 32 Y HA 0.354 4.904 4.550 -0.000 0.000 0.345 32 Y C 0.124 175.889 175.900 -0.225 0.000 1.045 32 Y CA -1.696 56.287 58.100 -0.196 0.000 1.028 32 Y CB 0.914 39.308 38.460 -0.109 0.000 1.297 32 Y HN -0.155 nan 8.280 nan 0.000 0.463 33 W N 2.092 123.483 121.300 0.152 0.000 2.215 33 W HA 0.442 5.102 4.660 -0.000 0.000 0.342 33 W C -0.509 176.110 176.519 0.167 0.000 1.237 33 W CA -0.533 56.902 57.345 0.150 0.000 1.283 33 W CB 1.437 30.999 29.460 0.171 0.000 1.131 33 W HN 0.375 nan 8.180 nan 0.000 0.606 34 M N 2.356 122.166 119.600 0.351 0.000 2.134 34 M HA 0.277 4.757 4.480 -0.000 0.000 0.310 34 M C -0.679 175.705 176.300 0.141 0.000 0.966 34 M CA -0.044 55.366 55.300 0.182 0.000 0.922 34 M CB 0.698 33.370 32.600 0.120 0.000 1.537 34 M HN 0.248 nan 8.290 nan 0.000 0.424 35 H N 2.252 121.238 119.070 -0.140 0.000 2.567 35 H HA 0.435 4.991 4.556 -0.000 0.000 0.345 35 H C -1.417 173.678 175.328 -0.388 0.000 1.169 35 H CA -0.334 55.622 56.048 -0.153 0.000 1.227 35 H CB 1.344 30.852 29.762 -0.423 0.000 1.607 35 H HN 0.651 nan 8.280 nan 0.000 0.534 36 W N 0.912 122.104 121.300 -0.180 0.000 2.736 36 W HA 0.479 5.139 4.660 -0.000 0.000 0.335 36 W C -0.921 175.515 176.519 -0.139 0.000 1.059 36 W CA -0.402 56.852 57.345 -0.152 0.000 1.226 36 W CB 1.575 30.951 29.460 -0.139 0.000 1.416 36 W HN 0.148 nan 8.180 nan 0.000 0.505 37 V N 2.420 122.474 119.914 0.232 0.000 2.841 37 V HA 0.470 4.590 4.120 -0.000 0.000 0.310 37 V C -0.520 175.731 176.094 0.261 0.000 1.090 37 V CA -1.560 60.897 62.300 0.261 0.000 0.930 37 V CB 1.869 33.923 31.823 0.385 0.000 1.014 37 V HN 0.443 nan 8.190 nan 0.000 0.425 38 K N 2.854 123.325 120.400 0.118 0.000 2.156 38 K HA 0.750 5.070 4.320 -0.000 0.000 0.250 38 K C -0.922 175.680 176.600 0.003 0.000 0.955 38 K CA -0.602 55.607 56.287 -0.130 0.000 0.855 38 K CB 1.844 34.226 32.500 -0.197 0.000 1.101 38 K HN 0.763 nan 8.250 nan 0.000 0.434 39 Q N 3.581 123.314 119.800 -0.112 0.000 2.406 39 Q HA 0.213 4.553 4.340 -0.000 0.000 0.244 39 Q C -1.401 174.577 176.000 -0.037 0.000 0.884 39 Q CA -0.597 55.216 55.803 0.017 0.000 0.813 39 Q CB 1.118 29.946 28.738 0.149 0.000 1.368 39 Q HN 0.621 nan 8.270 nan 0.000 0.439 40 R N 3.150 123.650 120.500 0.001 0.000 2.641 40 R HA 0.254 4.594 4.340 -0.000 0.000 0.269 40 R C -2.282 174.033 176.300 0.024 0.000 1.074 40 R CA -1.512 54.595 56.100 0.010 0.000 1.133 40 R CB 0.028 30.355 30.300 0.044 0.000 1.029 40 R HN 0.402 nan 8.270 nan 0.000 0.488 41 P HA -0.069 nan 4.420 nan 0.000 0.256 41 P C 0.278 177.600 177.300 0.038 0.000 1.173 41 P CA 1.236 64.354 63.100 0.031 0.000 0.768 41 P CB 0.372 32.096 31.700 0.039 0.000 0.758 42 G N 1.972 110.793 108.800 0.035 0.000 2.147 42 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 42 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 42 G C -0.053 174.869 174.900 0.036 0.000 1.005 42 G CA -0.272 44.849 45.100 0.033 0.000 0.713 42 G HN 0.557 nan 8.290 nan 0.000 0.515 43 Q N -1.227 118.598 119.800 0.042 0.000 2.587 43 Q HA 0.645 4.985 4.340 -0.000 0.000 0.293 43 Q C 0.723 176.756 176.000 0.055 0.000 1.083 43 Q CA -0.649 55.183 55.803 0.049 0.000 0.792 43 Q CB 1.539 30.311 28.738 0.057 0.000 1.484 43 Q HN 0.438 nan 8.270 nan 0.000 0.446 44 G N 0.098 108.936 108.800 0.064 0.000 2.621 44 G HA2 0.383 4.343 3.960 -0.000 0.000 0.271 44 G HA3 0.383 4.343 3.960 -0.000 0.000 0.271 44 G C -0.597 174.367 174.900 0.106 0.000 1.236 44 G CA -0.444 44.700 45.100 0.073 0.000 0.958 44 G HN 0.198 nan 8.290 nan 0.000 0.512 45 L N -0.182 121.114 121.223 0.122 0.000 2.452 45 L HA 0.402 4.742 4.340 -0.000 0.000 0.267 45 L C 0.553 177.565 176.870 0.236 0.000 1.188 45 L CA 0.155 55.106 54.840 0.186 0.000 0.821 45 L CB 1.054 43.233 42.059 0.200 0.000 1.102 45 L HN 0.702 nan 8.230 nan 0.000 0.470 46 E N 1.141 121.518 120.200 0.294 0.000 2.294 46 E HA 0.125 4.475 4.350 -0.000 0.000 0.272 46 E C -1.706 175.160 176.600 0.444 0.000 0.896 46 E CA -0.711 55.907 56.400 0.364 0.000 0.802 46 E CB 0.748 30.661 29.700 0.355 0.000 1.267 46 E HN 0.476 nan 8.360 nan 0.000 0.406 47 W N 6.689 128.189 121.300 0.333 0.000 2.251 47 W HA 0.105 4.765 4.660 -0.000 0.000 0.327 47 W C -0.199 176.555 176.519 0.392 0.000 1.361 47 W CA 0.010 57.563 57.345 0.346 0.000 1.234 47 W CB 0.500 30.174 29.460 0.357 0.000 1.212 47 W HN 0.635 nan 8.180 nan 0.000 0.557 48 I N 4.065 124.343 120.570 -0.486 0.000 3.136 48 I HA 0.476 4.645 4.170 -0.000 0.000 0.262 48 I C 1.369 176.958 176.117 -0.880 0.000 1.132 48 I CA 0.857 61.849 61.300 -0.512 0.000 1.450 48 I CB -1.135 36.551 38.000 -0.523 0.000 1.315 48 I HN 0.535 nan 8.210 nan 0.000 0.460 49 G N -0.617 107.429 108.800 -1.258 0.000 2.342 49 G HA2 0.477 4.437 3.960 -0.000 0.000 0.297 49 G HA3 0.477 4.437 3.960 -0.000 0.000 0.297 49 G C -2.083 172.531 174.900 -0.477 0.000 1.313 49 G CA -0.250 44.203 45.100 -1.078 0.000 0.830 49 G HN 0.158 nan 8.290 nan 0.000 0.506 50 Y N -1.265 118.767 120.300 -0.447 0.000 2.625 50 Y HA 0.876 5.426 4.550 -0.000 0.000 0.338 50 Y C -1.284 174.461 175.900 -0.259 0.000 1.123 50 Y CA -1.596 56.267 58.100 -0.396 0.000 1.046 50 Y CB 1.904 39.860 38.460 -0.840 0.000 1.299 50 Y HN 0.888 nan 8.280 nan 0.000 0.464 51 I N 2.396 122.989 120.570 0.037 0.000 2.752 51 I HA 0.390 4.560 4.170 -0.000 0.000 0.295 51 I C -1.782 174.488 176.117 0.256 0.000 1.219 51 I CA -0.839 60.458 61.300 -0.005 0.000 1.030 51 I CB 2.100 40.083 38.000 -0.028 0.000 1.259 51 I HN 0.874 nan 8.210 nan 0.000 0.423 52 N N 7.906 126.742 118.700 0.227 0.000 2.500 52 N HA 0.352 5.092 4.740 -0.000 0.000 0.236 52 N C -2.164 173.309 175.510 -0.062 0.000 1.022 52 N CA -2.124 50.981 53.050 0.092 0.000 0.935 52 N CB 1.614 40.213 38.487 0.188 0.000 1.147 52 N HN 0.350 nan 8.380 nan 0.000 0.512 53 P HA -0.175 nan 4.420 nan 0.000 0.218 53 P C 1.379 178.574 177.300 -0.174 0.000 1.154 53 P CA 1.217 64.132 63.100 -0.310 0.000 0.872 53 P CB 0.345 31.473 31.700 -0.954 0.000 0.790 54 S N -1.803 113.776 115.700 -0.202 0.000 2.402 54 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 54 S C 1.708 176.287 174.600 -0.035 0.000 1.021 54 S CA 1.963 60.099 58.200 -0.108 0.000 0.974 54 S CB -0.886 62.223 63.200 -0.152 0.000 0.800 54 S HN 0.348 nan 8.310 nan 0.000 0.484 55 T N -4.114 110.434 114.554 -0.010 0.000 2.975 55 T HA 0.462 4.812 4.350 -0.000 0.000 0.257 55 T C 1.449 176.196 174.700 0.078 0.000 1.003 55 T CA 0.903 63.029 62.100 0.044 0.000 0.932 55 T CB 0.316 69.225 68.868 0.068 0.000 1.087 55 T HN 0.770 nan 8.240 nan 0.000 0.512 56 G N 1.072 109.914 108.800 0.070 0.000 2.179 56 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 56 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 56 G C -0.091 174.846 174.900 0.061 0.000 0.977 56 G CA 0.159 45.296 45.100 0.061 0.000 0.641 56 G HN 0.845 nan 8.290 nan 0.000 0.533 57 Y N 2.808 123.108 120.300 0.000 0.000 2.610 57 Y HA 0.437 4.987 4.550 -0.000 0.000 0.332 57 Y C 0.932 176.754 175.900 -0.130 0.000 1.201 57 Y CA 0.847 58.937 58.100 -0.016 0.000 1.465 57 Y CB 0.713 39.202 38.460 0.049 0.000 1.283 57 Y HN 0.505 nan 8.280 nan 0.000 0.563 58 T N 3.298 117.260 114.554 -0.986 0.000 2.896 58 T HA 0.553 4.903 4.350 -0.000 0.000 0.297 58 T C -1.248 172.768 174.700 -1.141 0.000 1.108 58 T CA -1.133 60.365 62.100 -1.003 0.000 1.004 58 T CB 2.137 70.614 68.868 -0.652 0.000 1.159 58 T HN 0.740 nan 8.240 nan 0.000 0.499 59 E N 0.564 120.107 120.200 -1.096 0.000 2.304 59 E HA 0.505 4.855 4.350 -0.000 0.000 0.277 59 E C -1.844 174.500 176.600 -0.426 0.000 0.898 59 E CA -0.772 55.317 56.400 -0.519 0.000 0.764 59 E CB 1.775 31.369 29.700 -0.176 0.000 1.216 59 E HN 0.745 nan 8.360 nan 0.000 0.419 60 Y N 1.234 121.527 120.300 -0.013 0.000 2.598 60 Y HA 0.330 4.879 4.550 -0.000 0.000 0.340 60 Y C 0.567 176.564 175.900 0.162 0.000 1.038 60 Y CA -1.241 56.829 58.100 -0.049 0.000 1.100 60 Y CB 1.078 39.500 38.460 -0.063 0.000 1.281 60 Y HN 0.460 nan 8.280 nan 0.000 0.488 61 N N 1.595 120.472 118.700 0.295 0.000 2.483 61 N HA -0.070 4.670 4.740 -0.000 0.000 0.264 61 N C 0.833 176.513 175.510 0.284 0.000 1.197 61 N CA 0.259 53.584 53.050 0.459 0.000 0.927 61 N CB 1.400 40.206 38.487 0.531 0.000 1.065 61 N HN 0.762 nan 8.380 nan 0.000 0.461 62 Q N 3.625 123.554 119.800 0.215 0.000 2.173 62 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 62 Q C 1.539 177.545 176.000 0.009 0.000 0.989 62 Q CA 1.840 57.706 55.803 0.106 0.000 0.872 62 Q CB -0.135 28.654 28.738 0.085 0.000 0.909 62 Q HN 0.771 nan 8.270 nan 0.000 0.420 63 K N -1.464 118.888 120.400 -0.079 0.000 2.209 63 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 63 K C 0.609 176.944 176.600 -0.442 0.000 1.048 63 K CA 1.182 57.280 56.287 -0.316 0.000 0.940 63 K CB -0.022 32.165 32.500 -0.522 0.000 0.729 63 K HN 0.224 nan 8.250 nan 0.000 0.451 64 F N 0.329 120.307 119.950 0.047 0.000 2.678 64 F HA 0.248 4.775 4.527 -0.000 0.000 0.305 64 F C 1.677 177.427 175.800 -0.084 0.000 1.090 64 F CA -0.252 57.749 58.000 0.003 0.000 1.272 64 F CB 0.151 39.166 39.000 0.026 0.000 1.060 64 F HN -0.093 nan 8.300 nan 0.000 0.576 65 K N 0.794 121.214 120.400 0.033 0.000 2.127 65 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 65 K C 0.852 177.315 176.600 -0.227 0.000 1.050 65 K CA 2.342 58.545 56.287 -0.140 0.000 0.929 65 K CB -0.096 32.363 32.500 -0.069 0.000 0.715 65 K HN 0.126 nan 8.250 nan 0.000 0.457 66 D N -1.116 119.215 120.400 -0.116 0.000 2.349 66 D HA 0.000 4.640 4.640 -0.000 0.000 0.214 66 D C 1.260 177.509 176.300 -0.085 0.000 1.063 66 D CA 0.433 54.365 54.000 -0.112 0.000 0.847 66 D CB 0.626 41.384 40.800 -0.071 0.000 0.933 66 D HN 0.273 nan 8.370 nan 0.000 0.513 67 K N 0.471 120.844 120.400 -0.044 0.000 2.286 67 K HA 0.241 4.561 4.320 -0.000 0.000 0.203 67 K C 0.522 177.076 176.600 -0.077 0.000 1.078 67 K CA 0.197 56.478 56.287 -0.010 0.000 0.957 67 K CB 0.647 33.221 32.500 0.123 0.000 1.018 67 K HN -0.058 nan 8.250 nan 0.000 0.484 68 A N 0.396 123.159 122.820 -0.094 0.000 2.306 68 A HA 0.596 4.916 4.320 -0.000 0.000 0.330 68 A C -1.020 176.449 177.584 -0.192 0.000 1.146 68 A CA -0.495 51.449 52.037 -0.155 0.000 0.827 68 A CB 1.336 20.258 19.000 -0.130 0.000 1.178 68 A HN 0.222 nan 8.150 nan 0.000 0.490 69 T N 2.292 116.763 114.554 -0.139 0.000 3.031 69 T HA 0.470 4.819 4.350 -0.000 0.000 0.305 69 T C -1.042 173.626 174.700 -0.053 0.000 0.985 69 T CA -0.310 61.757 62.100 -0.055 0.000 1.008 69 T CB 0.678 69.477 68.868 -0.115 0.000 1.005 69 T HN 0.343 nan 8.240 nan 0.000 0.444 70 L N 3.813 125.065 121.223 0.049 0.000 2.325 70 L HA 0.804 5.144 4.340 -0.000 0.000 0.279 70 L C 0.834 177.700 176.870 -0.007 0.000 1.054 70 L CA -0.046 54.735 54.840 -0.098 0.000 0.804 70 L CB 1.375 43.319 42.059 -0.193 0.000 1.200 70 L HN 0.926 nan 8.230 nan 0.000 0.436 71 T N -0.143 114.442 114.554 0.052 0.000 2.864 71 T HA 0.968 5.318 4.350 -0.000 0.000 0.299 71 T C -0.970 173.864 174.700 0.223 0.000 1.166 71 T CA -0.715 61.460 62.100 0.124 0.000 1.007 71 T CB 2.051 70.991 68.868 0.121 0.000 1.219 71 T HN 0.807 nan 8.240 nan 0.000 0.506 72 A N 0.884 123.840 122.820 0.227 0.000 2.520 72 A HA 0.723 5.043 4.320 -0.000 0.000 0.298 72 A C -1.662 176.090 177.584 0.281 0.000 1.051 72 A CA -0.758 51.448 52.037 0.282 0.000 0.690 72 A CB 1.893 21.049 19.000 0.261 0.000 1.281 72 A HN 0.937 nan 8.150 nan 0.000 0.402 73 D N 1.325 121.891 120.400 0.278 0.000 2.461 73 D HA 0.376 5.016 4.640 -0.000 0.000 0.240 73 D C 0.760 177.143 176.300 0.139 0.000 1.094 73 D CA -0.289 53.828 54.000 0.195 0.000 0.868 73 D CB 0.979 41.896 40.800 0.195 0.000 1.062 73 D HN 0.429 nan 8.370 nan 0.000 0.530 74 K N 1.043 121.565 120.400 0.204 0.000 2.147 74 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 74 K C 1.857 178.469 176.600 0.019 0.000 1.049 74 K CA 1.380 57.797 56.287 0.217 0.000 0.936 74 K CB 0.081 32.705 32.500 0.206 0.000 0.722 74 K HN 0.509 nan 8.250 nan 0.000 0.446 75 S N 0.290 115.992 115.700 0.004 0.000 2.423 75 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 75 S C 1.883 176.425 174.600 -0.096 0.000 1.014 75 S CA 1.422 59.602 58.200 -0.033 0.000 0.965 75 S CB -0.124 63.071 63.200 -0.008 0.000 0.785 75 S HN 0.280 nan 8.310 nan 0.000 0.495 76 S N -0.233 115.385 115.700 -0.136 0.000 2.539 76 S HA 0.331 4.801 4.470 -0.000 0.000 0.221 76 S C 0.539 174.903 174.600 -0.392 0.000 0.987 76 S CA 0.206 58.293 58.200 -0.189 0.000 0.929 76 S CB -0.331 62.811 63.200 -0.097 0.000 0.832 76 S HN 0.408 nan 8.310 nan 0.000 0.492 77 S N 1.595 116.889 115.700 -0.678 0.000 3.631 77 S HA -0.122 4.348 4.470 -0.000 0.000 0.366 77 S C 0.218 174.084 174.600 -1.224 0.000 0.993 77 S CA 0.962 58.237 58.200 -1.541 0.000 1.167 77 S CB -2.459 60.141 63.200 -1.000 0.000 0.909 77 S HN 1.206 nan 8.310 nan 0.000 0.478 78 T N -2.801 111.309 114.554 -0.739 0.000 2.900 78 T HA 0.755 5.105 4.350 -0.000 0.000 0.295 78 T C -0.452 174.115 174.700 -0.223 0.000 1.044 78 T CA -0.851 61.005 62.100 -0.407 0.000 0.995 78 T CB 2.122 70.735 68.868 -0.425 0.000 1.072 78 T HN 0.067 nan 8.240 nan 0.000 0.473 79 V N 2.493 122.337 119.914 -0.117 0.000 2.555 79 V HA 0.544 4.664 4.120 -0.000 0.000 0.302 79 V C -1.260 174.787 176.094 -0.079 0.000 1.038 79 V CA -0.882 61.452 62.300 0.056 0.000 0.887 79 V CB 1.193 33.228 31.823 0.353 0.000 0.991 79 V HN 0.915 nan 8.190 nan 0.000 0.434 80 Y N 3.479 123.882 120.300 0.173 0.000 2.487 80 Y HA 0.710 5.260 4.550 -0.000 0.000 0.337 80 Y C 0.196 175.927 175.900 -0.280 0.000 1.076 80 Y CA -0.940 57.166 58.100 0.011 0.000 1.115 80 Y CB 1.805 40.246 38.460 -0.032 0.000 1.235 80 Y HN 0.372 nan 8.280 nan 0.000 0.468 81 M N 3.174 122.524 119.600 -0.416 0.000 2.204 81 M HA 0.280 4.760 4.480 -0.000 0.000 0.293 81 M C -1.638 174.375 176.300 -0.478 0.000 0.994 81 M CA -0.467 54.335 55.300 -0.830 0.000 0.925 81 M CB 2.114 33.533 32.600 -1.970 0.000 1.577 81 M HN 0.901 nan 8.290 nan 0.000 0.439 82 Q N 5.158 124.749 119.800 -0.349 0.000 2.333 82 Q HA 0.662 5.002 4.340 -0.000 0.000 0.267 82 Q C -2.056 173.790 176.000 -0.256 0.000 1.012 82 Q CA -0.618 55.031 55.803 -0.257 0.000 0.824 82 Q CB 2.046 30.677 28.738 -0.178 0.000 1.290 82 Q HN 0.788 nan 8.270 nan 0.000 0.449 83 L N 2.845 123.919 121.223 -0.248 0.000 2.317 83 L HA 0.575 4.915 4.340 -0.000 0.000 0.281 83 L C -0.245 176.547 176.870 -0.131 0.000 1.024 83 L CA -0.632 54.085 54.840 -0.205 0.000 0.810 83 L CB 1.908 43.811 42.059 -0.260 0.000 1.240 83 L HN 0.774 nan 8.230 nan 0.000 0.427 84 S N -0.200 115.443 115.700 -0.094 0.000 2.638 84 S HA 0.521 4.991 4.470 -0.000 0.000 0.302 84 S C -0.034 174.544 174.600 -0.037 0.000 1.096 84 S CA -0.771 57.389 58.200 -0.067 0.000 0.953 84 S CB 1.746 64.903 63.200 -0.072 0.000 1.107 84 S HN 0.564 nan 8.310 nan 0.000 0.503 85 S N 0.417 116.100 115.700 -0.028 0.000 3.405 85 S HA -0.123 4.347 4.470 -0.000 0.000 0.373 85 S C 0.209 174.812 174.600 0.004 0.000 0.939 85 S CA 0.186 58.379 58.200 -0.011 0.000 1.295 85 S CB -1.948 61.245 63.200 -0.011 0.000 0.919 85 S HN 0.615 nan 8.310 nan 0.000 0.535 86 L N 1.150 122.376 121.223 0.004 0.000 2.467 86 L HA 0.457 4.797 4.340 -0.000 0.000 0.270 86 L C 1.127 178.019 176.870 0.038 0.000 1.205 86 L CA 0.424 55.278 54.840 0.023 0.000 0.828 86 L CB 0.510 42.580 42.059 0.018 0.000 1.101 86 L HN 0.633 nan 8.230 nan 0.000 0.479 87 T N -3.098 111.490 114.554 0.056 0.000 2.816 87 T HA 0.187 4.537 4.350 -0.000 0.000 0.299 87 T C 0.762 175.507 174.700 0.076 0.000 1.230 87 T CA -0.129 62.007 62.100 0.059 0.000 1.007 87 T CB 1.387 70.288 68.868 0.055 0.000 1.289 87 T HN 0.597 nan 8.240 nan 0.000 0.508 88 S N 0.012 115.756 115.700 0.073 0.000 2.419 88 S HA -0.129 4.340 4.470 -0.000 0.000 0.235 88 S C 1.398 176.052 174.600 0.090 0.000 1.019 88 S CA 1.174 59.424 58.200 0.082 0.000 0.982 88 S CB -0.707 62.536 63.200 0.073 0.000 0.789 88 S HN 0.702 nan 8.310 nan 0.000 0.490 89 E N 1.320 121.574 120.200 0.089 0.000 2.338 89 E HA -0.049 4.301 4.350 -0.000 0.000 0.197 89 E C 0.880 177.562 176.600 0.137 0.000 1.007 89 E CA 0.668 57.129 56.400 0.101 0.000 0.849 89 E CB -0.285 29.470 29.700 0.092 0.000 0.774 89 E HN 0.678 nan 8.360 nan 0.000 0.506 90 D N 0.154 120.642 120.400 0.146 0.000 2.349 90 D HA 0.008 4.648 4.640 -0.000 0.000 0.215 90 D C -0.001 176.435 176.300 0.227 0.000 1.016 90 D CA 0.180 54.303 54.000 0.205 0.000 0.870 90 D CB 0.250 41.148 40.800 0.163 0.000 0.917 90 D HN -0.131 nan 8.370 nan 0.000 0.524 91 S N 0.909 116.701 115.700 0.153 0.000 2.466 91 S HA 0.452 4.922 4.470 -0.000 0.000 0.286 91 S C 0.275 174.929 174.600 0.089 0.000 1.221 91 S CA -0.294 57.984 58.200 0.131 0.000 1.091 91 S CB 0.774 64.035 63.200 0.102 0.000 0.956 91 S HN 0.330 nan 8.310 nan 0.000 0.501 92 A N 3.350 126.213 122.820 0.072 0.000 2.483 92 A HA 0.648 4.968 4.320 -0.000 0.000 0.294 92 A C -1.324 176.153 177.584 -0.178 0.000 1.077 92 A CA -0.724 51.252 52.037 -0.102 0.000 0.633 92 A CB 0.628 19.481 19.000 -0.244 0.000 1.318 92 A HN 0.474 nan 8.150 nan 0.000 0.455 93 V N 0.671 120.419 119.914 -0.277 0.000 2.472 93 V HA 0.510 4.630 4.120 -0.000 0.000 0.290 93 V C -1.187 174.615 176.094 -0.487 0.000 1.037 93 V CA -0.137 61.999 62.300 -0.273 0.000 0.908 93 V CB 0.929 32.587 31.823 -0.276 0.000 0.985 93 V HN 0.666 nan 8.190 nan 0.000 0.454 94 Y N 3.681 123.888 120.300 -0.155 0.000 2.352 94 Y HA 0.623 5.173 4.550 -0.000 0.000 0.339 94 Y C -0.448 175.408 175.900 -0.072 0.000 0.992 94 Y CA -0.556 57.545 58.100 0.001 0.000 1.100 94 Y CB 1.410 39.963 38.460 0.155 0.000 1.192 94 Y HN 0.524 nan 8.280 nan 0.000 0.458 95 Y N 1.672 122.115 120.300 0.239 0.000 2.409 95 Y HA 0.566 5.116 4.550 -0.000 0.000 0.339 95 Y C 0.110 175.812 175.900 -0.329 0.000 1.033 95 Y CA -1.337 56.807 58.100 0.073 0.000 1.094 95 Y CB 1.308 39.953 38.460 0.308 0.000 1.210 95 Y HN 0.676 nan 8.280 nan 0.000 0.456 96 c N 0.623 118.913 118.600 -0.517 0.000 2.391 96 c HA 1.014 5.583 4.570 -0.000 0.000 0.339 96 c C -0.093 173.621 174.090 -0.626 0.000 1.205 96 c CA -0.919 54.765 56.329 -1.075 0.000 1.937 96 c CB 0.317 41.988 42.510 -1.400 0.000 2.341 96 c HN 1.002 nan 8.230 nan 0.000 0.516 97 A N 2.522 124.908 122.820 -0.723 0.000 2.455 97 A HA 0.788 5.108 4.320 -0.000 0.000 0.300 97 A C -0.678 176.660 177.584 -0.410 0.000 1.040 97 A CA -0.537 51.049 52.037 -0.753 0.000 0.697 97 A CB 1.124 19.190 19.000 -1.556 0.000 1.265 97 A HN 0.960 nan 8.150 nan 0.000 0.407 98 R N 1.340 121.712 120.500 -0.215 0.000 2.349 98 R HA 0.494 4.834 4.340 -0.000 0.000 0.299 98 R C 0.516 176.840 176.300 0.039 0.000 1.027 98 R CA 0.329 56.390 56.100 -0.066 0.000 0.958 98 R CB 0.929 31.114 30.300 -0.190 0.000 1.047 98 R HN 0.940 nan 8.270 nan 0.000 0.468 99 T N 0.140 114.818 114.554 0.207 0.000 2.754 99 T HA 0.139 4.489 4.350 -0.000 0.000 0.286 99 T C 0.913 175.785 174.700 0.286 0.000 0.997 99 T CA -0.553 61.707 62.100 0.268 0.000 0.982 99 T CB 0.895 69.972 68.868 0.347 0.000 1.027 99 T HN 0.654 nan 8.240 nan 0.000 0.529 100 T N -1.278 113.404 114.554 0.213 0.000 2.729 100 T HA 0.240 4.590 4.350 -0.000 0.000 0.298 100 T C 1.691 176.559 174.700 0.280 0.000 1.013 100 T CA -0.299 61.925 62.100 0.207 0.000 0.957 100 T CB 0.003 68.931 68.868 0.099 0.000 1.130 100 T HN 0.406 nan 8.240 nan 0.000 0.526 101 V N 1.706 121.747 119.914 0.212 0.000 2.343 101 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 101 V C 2.508 178.663 176.094 0.101 0.000 1.051 101 V CA 2.308 64.663 62.300 0.092 0.000 1.036 101 V CB -1.450 30.412 31.823 0.065 0.000 0.654 101 V HN 1.054 nan 8.190 nan 0.000 0.451 102 D N 0.559 121.032 120.400 0.122 0.000 2.312 102 D HA 0.123 4.763 4.640 -0.000 0.000 0.211 102 D C 1.610 177.915 176.300 0.009 0.000 0.964 102 D CA 1.028 55.107 54.000 0.130 0.000 0.877 102 D CB -0.255 40.660 40.800 0.192 0.000 0.924 102 D HN 0.520 nan 8.370 nan 0.000 0.515 103 G N -0.884 107.938 108.800 0.037 0.000 2.136 103 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.242 103 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.242 103 G C 0.384 174.942 174.900 -0.570 0.000 0.989 103 G CA 0.536 45.508 45.100 -0.213 0.000 0.682 103 G HN 0.406 nan 8.290 nan 0.000 0.522 104 Y N 0.399 120.567 120.300 -0.221 0.000 2.535 104 Y HA 0.293 4.843 4.550 -0.000 0.000 0.266 104 Y C 1.288 176.929 175.900 -0.431 0.000 1.088 104 Y CA 0.505 58.413 58.100 -0.320 0.000 1.285 104 Y CB 0.671 38.971 38.460 -0.266 0.000 1.166 104 Y HN 0.222 nan 8.280 nan 0.000 0.525 105 D N -0.682 119.597 120.400 -0.201 0.000 2.419 105 D HA 0.251 4.891 4.640 -0.000 0.000 0.234 105 D C -1.276 174.912 176.300 -0.187 0.000 1.014 105 D CA -0.510 53.251 54.000 -0.399 0.000 0.919 105 D CB 1.749 42.410 40.800 -0.231 0.000 1.366 105 D HN -0.234 nan 8.370 nan 0.000 0.490 106 F N 1.038 120.902 119.950 -0.144 0.000 2.368 106 F HA 0.348 4.875 4.527 -0.000 0.000 0.362 106 F C 1.231 176.983 175.800 -0.080 0.000 1.137 106 F CA -1.129 56.739 58.000 -0.218 0.000 1.161 106 F CB 0.420 39.160 39.000 -0.434 0.000 1.265 106 F HN 0.391 nan 8.300 nan 0.000 0.530 107 A N 3.009 125.856 122.820 0.045 0.000 1.930 107 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 107 A C -0.117 177.279 177.584 -0.314 0.000 1.176 107 A CA 1.047 52.997 52.037 -0.146 0.000 0.632 107 A CB -0.290 18.589 19.000 -0.201 0.000 0.819 107 A HN 0.548 nan 8.150 nan 0.000 0.445 108 Y N -2.874 117.436 120.300 0.018 0.000 2.462 108 Y HA 0.521 5.071 4.550 -0.000 0.000 0.346 108 Y C -0.890 175.001 175.900 -0.015 0.000 0.976 108 Y CA -1.024 57.118 58.100 0.070 0.000 1.044 108 Y CB 1.311 39.743 38.460 -0.046 0.000 1.230 108 Y HN 0.298 nan 8.280 nan 0.000 0.455 109 W N 0.481 121.843 121.300 0.105 0.000 2.799 109 W HA 0.725 5.385 4.660 -0.000 0.000 0.349 109 W C 0.290 176.844 176.519 0.058 0.000 1.100 109 W CA -1.239 56.124 57.345 0.031 0.000 1.174 109 W CB 1.284 30.722 29.460 -0.038 0.000 1.427 109 W HN 0.685 nan 8.180 nan 0.000 0.547 110 G N 0.671 109.647 108.800 0.292 0.000 2.557 110 G HA2 0.294 4.254 3.960 -0.000 0.000 0.292 110 G HA3 0.294 4.254 3.960 -0.000 0.000 0.292 110 G C 0.512 175.586 174.900 0.290 0.000 1.237 110 G CA -0.406 44.810 45.100 0.194 0.000 0.978 110 G HN 0.485 nan 8.290 nan 0.000 0.498 111 Q N -0.501 119.406 119.800 0.180 0.000 2.432 111 Q HA 0.255 4.595 4.340 -0.000 0.000 0.205 111 Q C 0.874 176.955 176.000 0.134 0.000 0.945 111 Q CA 0.913 56.819 55.803 0.172 0.000 0.924 111 Q CB -0.180 28.610 28.738 0.087 0.000 1.016 111 Q HN 1.770 nan 8.270 nan 0.000 0.503 112 G N 0.053 108.878 108.800 0.043 0.000 2.663 112 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 112 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 112 G C -1.024 173.805 174.900 -0.119 0.000 1.246 112 G CA -0.318 44.618 45.100 -0.273 0.000 0.795 112 G HN 0.170 nan 8.290 nan 0.000 0.627 113 T N 1.561 116.064 114.554 -0.085 0.000 2.890 113 T HA 0.534 4.884 4.350 -0.000 0.000 0.295 113 T C 0.238 174.968 174.700 0.051 0.000 0.993 113 T CA -0.472 61.644 62.100 0.026 0.000 0.979 113 T CB 1.274 70.212 68.868 0.115 0.000 0.967 113 T HN 0.734 nan 8.240 nan 0.000 0.441 114 L N 4.782 126.012 121.223 0.011 0.000 2.349 114 L HA 0.670 5.010 4.340 -0.000 0.000 0.275 114 L C -0.875 176.034 176.870 0.065 0.000 1.115 114 L CA -0.348 54.504 54.840 0.020 0.000 0.820 114 L CB 0.651 42.694 42.059 -0.027 0.000 1.135 114 L HN 0.355 nan 8.230 nan 0.000 0.445 115 V N 3.381 123.369 119.914 0.122 0.000 2.540 115 V HA 0.434 4.553 4.120 -0.000 0.000 0.302 115 V C -0.223 175.919 176.094 0.080 0.000 1.035 115 V CA -0.527 61.836 62.300 0.105 0.000 0.873 115 V CB 2.104 34.017 31.823 0.151 0.000 0.992 115 V HN 0.794 nan 8.190 nan 0.000 0.428 116 T N 3.861 118.435 114.554 0.034 0.000 2.792 116 T HA 0.515 4.865 4.350 -0.000 0.000 0.280 116 T C -0.416 174.321 174.700 0.062 0.000 0.990 116 T CA -0.411 61.707 62.100 0.030 0.000 0.960 116 T CB 1.596 70.425 68.868 -0.064 0.000 0.939 116 T HN 0.334 nan 8.240 nan 0.000 0.439 117 V N 3.320 123.290 119.914 0.093 0.000 2.294 117 V HA 0.688 4.808 4.120 -0.000 0.000 0.272 117 V C 0.096 176.270 176.094 0.133 0.000 1.027 117 V CA -0.330 62.029 62.300 0.098 0.000 0.823 117 V CB 0.795 32.670 31.823 0.086 0.000 1.030 117 V HN 0.921 nan 8.190 nan 0.000 0.457 118 S N 3.035 118.834 115.700 0.165 0.000 2.537 118 S HA 0.686 5.156 4.470 -0.000 0.000 0.270 118 S C 0.706 175.403 174.600 0.162 0.000 1.142 118 S CA 0.258 58.581 58.200 0.204 0.000 0.870 118 S CB 2.115 65.560 63.200 0.408 0.000 1.112 118 S HN 0.815 nan 8.310 nan 0.000 0.466 119 A N 2.318 125.195 122.820 0.095 0.000 2.167 119 A HA 0.604 4.924 4.320 -0.000 0.000 0.214 119 A C 1.200 178.801 177.584 0.029 0.000 1.151 119 A CA 0.868 52.937 52.037 0.053 0.000 0.735 119 A CB -0.858 18.154 19.000 0.021 0.000 0.802 119 A HN 1.296 nan 8.150 nan 0.000 0.467 120 A N 0.941 123.758 122.820 -0.005 0.000 2.492 120 A HA 0.401 4.721 4.320 -0.000 0.000 0.236 120 A C 0.508 178.083 177.584 -0.015 0.000 1.078 120 A CA 0.188 52.117 52.037 -0.181 0.000 0.773 120 A CB 0.049 18.616 19.000 -0.722 0.000 1.023 120 A HN 0.576 nan 8.150 nan 0.000 0.504 121 K N 1.036 121.397 120.400 -0.064 0.000 2.164 121 K HA 0.498 4.818 4.320 -0.000 0.000 0.258 121 K C -0.544 176.175 176.600 0.199 0.000 0.951 121 K CA -0.471 55.865 56.287 0.083 0.000 0.844 121 K CB 0.842 33.364 32.500 0.036 0.000 1.099 121 K HN 0.486 nan 8.250 nan 0.000 0.435 122 T N 1.836 116.554 114.554 0.272 0.000 2.908 122 T HA 0.055 4.405 4.350 -0.000 0.000 0.325 122 T C -0.310 174.545 174.700 0.260 0.000 1.092 122 T CA 0.343 62.637 62.100 0.324 0.000 1.125 122 T CB 0.272 69.259 68.868 0.198 0.000 1.016 122 T HN 0.662 nan 8.240 nan 0.000 0.550 123 T N 1.491 116.243 114.554 0.329 0.000 3.435 123 T HA 0.525 4.875 4.350 -0.000 0.000 0.344 123 T C -0.313 174.568 174.700 0.301 0.000 1.211 123 T CA -0.738 61.508 62.100 0.244 0.000 1.104 123 T CB 1.170 70.144 68.868 0.176 0.000 1.196 123 T HN 0.836 nan 8.240 nan 0.000 0.471 124 A N 5.127 128.082 122.820 0.225 0.000 2.445 124 A HA 0.670 4.990 4.320 -0.000 0.000 0.242 124 A C -1.997 175.660 177.584 0.122 0.000 1.075 124 A CA -0.843 51.323 52.037 0.215 0.000 0.777 124 A CB -0.210 18.871 19.000 0.135 0.000 1.013 124 A HN 0.532 nan 8.150 nan 0.000 0.493 125 P HA 0.353 nan 4.420 nan 0.000 0.279 125 P C -0.718 176.530 177.300 -0.087 0.000 1.276 125 P CA -0.426 62.659 63.100 -0.025 0.000 0.801 125 P CB 1.185 32.738 31.700 -0.245 0.000 1.127 126 S N -0.444 115.151 115.700 -0.176 0.000 2.519 126 S HA 0.384 4.854 4.470 -0.000 0.000 0.309 126 S C -0.375 173.866 174.600 -0.598 0.000 1.100 126 S CA -0.611 57.369 58.200 -0.367 0.000 1.059 126 S CB 1.067 64.019 63.200 -0.413 0.000 1.008 126 S HN 0.184 nan 8.310 nan 0.000 0.478 127 V N 4.614 124.243 119.914 -0.475 0.000 2.328 127 V HA 0.414 4.534 4.120 -0.000 0.000 0.278 127 V C -1.283 174.640 176.094 -0.286 0.000 1.021 127 V CA -0.585 61.498 62.300 -0.361 0.000 0.838 127 V CB -0.111 31.596 31.823 -0.193 0.000 0.999 127 V HN 0.757 nan 8.190 nan 0.000 0.447 128 Y N 5.559 125.873 120.300 0.022 0.000 2.387 128 Y HA 0.618 5.167 4.550 -0.000 0.000 0.336 128 Y C -2.360 173.569 175.900 0.048 0.000 1.067 128 Y CA -3.461 54.660 58.100 0.035 0.000 1.114 128 Y CB 1.389 39.871 38.460 0.038 0.000 1.208 128 Y HN 0.435 nan 8.280 nan 0.000 0.458 129 P HA 0.377 nan 4.420 nan 0.000 0.286 129 P C -1.039 176.355 177.300 0.155 0.000 1.261 129 P CA -0.427 62.778 63.100 0.175 0.000 0.821 129 P CB 0.989 32.787 31.700 0.163 0.000 1.013 130 L N 1.943 123.248 121.223 0.137 0.000 2.324 130 L HA 0.688 5.028 4.340 -0.000 0.000 0.274 130 L C 0.103 177.000 176.870 0.045 0.000 1.012 130 L CA -0.698 54.196 54.840 0.090 0.000 0.859 130 L CB 1.245 43.354 42.059 0.083 0.000 1.224 130 L HN 0.353 nan 8.230 nan 0.000 0.429 131 A N 4.514 127.375 122.820 0.067 0.000 2.325 131 A HA 0.897 5.217 4.320 -0.000 0.000 0.333 131 A C -2.420 175.208 177.584 0.072 0.000 1.155 131 A CA -1.552 50.533 52.037 0.081 0.000 0.814 131 A CB 0.651 19.775 19.000 0.207 0.000 1.206 131 A HN 0.443 nan 8.150 nan 0.000 0.482 132 P HA 0.114 nan 4.420 nan 0.000 0.269 132 P C 1.332 178.677 177.300 0.075 0.000 1.211 132 P CA 0.759 63.901 63.100 0.071 0.000 0.781 132 P CB 0.467 32.231 31.700 0.106 0.000 0.877 133 G N 0.794 109.623 108.800 0.049 0.000 2.955 133 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.210 133 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.210 133 G C 0.992 175.921 174.900 0.048 0.000 1.364 133 G CA 1.799 46.923 45.100 0.040 0.000 0.788 133 G HN 0.542 nan 8.290 nan 0.000 0.715 134 S N -2.248 113.478 115.700 0.044 0.000 2.707 134 S HA 0.303 4.773 4.470 -0.000 0.000 0.224 134 S C 0.976 175.596 174.600 0.034 0.000 0.931 134 S CA 0.428 58.652 58.200 0.040 0.000 1.243 134 S CB -0.346 62.871 63.200 0.028 0.000 0.949 134 S HN 0.948 nan 8.310 nan 0.000 0.384 135 A N 2.212 125.049 122.820 0.029 0.000 3.030 135 A HA 0.626 4.946 4.320 -0.000 0.000 0.273 135 A C 1.415 179.017 177.584 0.031 0.000 1.841 135 A CA 0.638 52.690 52.037 0.024 0.000 1.479 135 A CB -0.855 18.156 19.000 0.019 0.000 1.048 135 A HN 0.609 nan 8.150 nan 0.000 0.612 136 A N 1.030 123.872 122.820 0.036 0.000 2.139 136 A HA -0.183 4.137 4.320 -0.000 0.000 0.221 136 A C 1.565 179.170 177.584 0.035 0.000 1.159 136 A CA 1.379 53.444 52.037 0.047 0.000 0.662 136 A CB -0.332 18.694 19.000 0.042 0.000 0.796 136 A HN 0.781 nan 8.150 nan 0.000 0.463 137 Q N 1.475 121.290 119.800 0.024 0.000 3.107 137 Q HA 0.110 4.450 4.340 -0.000 0.000 0.268 137 Q C -0.863 175.148 176.000 0.018 0.000 1.382 137 Q CA 0.606 56.420 55.803 0.018 0.000 0.927 137 Q CB -0.696 28.049 28.738 0.012 0.000 1.755 137 Q HN 0.444 nan 8.270 nan 0.000 0.545 138 T N 0.240 114.808 114.554 0.022 0.000 3.223 138 T HA 0.308 4.658 4.350 -0.000 0.000 0.334 138 T C -0.772 173.940 174.700 0.019 0.000 0.940 138 T CA -0.997 61.114 62.100 0.019 0.000 1.272 138 T CB 0.313 69.193 68.868 0.020 0.000 0.982 138 T HN 0.599 nan 8.240 nan 0.000 0.512 139 N N 0.747 119.456 118.700 0.015 0.000 6.799 139 N HA -0.177 4.563 4.740 -0.000 0.000 0.418 139 N C 0.151 175.671 175.510 0.015 0.000 0.942 139 N CA 0.882 53.940 53.050 0.012 0.000 1.476 139 N CB -1.220 37.273 38.487 0.009 0.000 0.802 139 N HN 1.076 nan 8.380 nan 0.000 0.350 140 S N -1.265 114.441 115.700 0.011 0.000 2.645 140 S HA 0.776 5.245 4.470 -0.000 0.000 0.266 140 S C 0.784 175.389 174.600 0.009 0.000 1.258 140 S CA -0.050 58.157 58.200 0.012 0.000 0.990 140 S CB 1.099 64.303 63.200 0.007 0.000 0.967 140 S HN 0.704 nan 8.310 nan 0.000 0.556 141 M N -1.170 118.437 119.600 0.011 0.000 7.319 141 M HA -0.160 4.320 4.480 -0.000 0.000 0.145 141 M C -0.777 175.526 176.300 0.004 0.000 0.480 141 M CA 0.663 55.962 55.300 -0.002 0.000 1.311 141 M CB -1.451 31.136 32.600 -0.022 0.000 0.421 141 M HN 1.213 nan 8.290 nan 0.000 0.362 142 V N -0.451 119.443 119.914 -0.034 0.000 2.885 142 V HA 0.510 4.629 4.120 -0.000 0.000 0.254 142 V C -1.061 174.946 176.094 -0.146 0.000 1.772 142 V CA 0.134 62.403 62.300 -0.051 0.000 0.915 142 V CB 2.066 33.898 31.823 0.015 0.000 1.342 142 V HN 1.195 nan 8.190 nan 0.000 0.459 143 T N 4.848 119.308 114.554 -0.157 0.000 2.823 143 T HA 0.887 5.237 4.350 -0.000 0.000 0.279 143 T C -0.834 173.703 174.700 -0.273 0.000 0.998 143 T CA -0.580 61.390 62.100 -0.217 0.000 0.994 143 T CB 1.665 70.447 68.868 -0.143 0.000 0.960 143 T HN 0.620 nan 8.240 nan 0.000 0.448 144 L N 1.562 122.561 121.223 -0.373 0.000 2.260 144 L HA 1.002 5.342 4.340 -0.000 0.000 0.265 144 L C 0.790 177.538 176.870 -0.203 0.000 1.015 144 L CA -0.366 54.250 54.840 -0.374 0.000 0.826 144 L CB 1.747 43.441 42.059 -0.607 0.000 1.373 144 L HN 1.159 nan 8.230 nan 0.000 0.450 145 G N -1.743 107.039 108.800 -0.029 0.000 2.721 145 G HA2 0.579 4.539 3.960 -0.000 0.000 0.296 145 G HA3 0.579 4.539 3.960 -0.000 0.000 0.296 145 G C -2.120 172.999 174.900 0.364 0.000 1.383 145 G CA -0.430 44.778 45.100 0.179 0.000 0.788 145 G HN 0.659 nan 8.290 nan 0.000 0.500 146 c N -0.007 118.783 118.600 0.316 0.000 2.924 146 c HA 0.576 5.146 4.570 -0.000 0.000 0.400 146 c C -1.493 172.677 174.090 0.133 0.000 1.032 146 c CA -0.696 55.753 56.329 0.200 0.000 1.236 146 c CB 0.102 42.656 42.510 0.073 0.000 1.660 146 c HN 0.897 nan 8.230 nan 0.000 0.510 147 L N 6.958 128.249 121.223 0.114 0.000 2.296 147 L HA 0.798 5.138 4.340 -0.000 0.000 0.286 147 L C -0.645 176.231 176.870 0.011 0.000 1.023 147 L CA 0.050 54.951 54.840 0.102 0.000 0.812 147 L CB 1.667 43.827 42.059 0.169 0.000 1.223 147 L HN 0.501 nan 8.230 nan 0.000 0.421 148 V N 5.862 125.786 119.914 0.016 0.000 2.275 148 V HA 0.416 4.536 4.120 -0.000 0.000 0.272 148 V C -0.008 176.141 176.094 0.091 0.000 1.028 148 V CA -0.671 61.602 62.300 -0.044 0.000 0.810 148 V CB 0.669 32.433 31.823 -0.098 0.000 1.043 148 V HN 0.765 nan 8.190 nan 0.000 0.453 149 K N 3.306 123.721 120.400 0.025 0.000 2.182 149 K HA 0.660 4.980 4.320 -0.000 0.000 0.262 149 K C 0.529 177.205 176.600 0.127 0.000 0.957 149 K CA 0.189 56.544 56.287 0.114 0.000 0.842 149 K CB 1.654 34.231 32.500 0.128 0.000 1.099 149 K HN 0.920 nan 8.250 nan 0.000 0.438 150 G N 3.820 112.704 108.800 0.141 0.000 2.473 150 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.289 150 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.289 150 G C -0.916 174.092 174.900 0.180 0.000 1.084 150 G CA 0.667 45.829 45.100 0.104 0.000 1.215 150 G HN 0.671 nan 8.290 nan 0.000 0.527 151 Y N -1.550 118.783 120.300 0.054 0.000 2.833 151 Y HA 0.925 5.475 4.550 -0.000 0.000 0.319 151 Y C -0.394 175.683 175.900 0.296 0.000 1.254 151 Y CA -3.287 54.835 58.100 0.037 0.000 1.138 151 Y CB 1.172 39.445 38.460 -0.311 0.000 1.352 151 Y HN 0.821 nan 8.280 nan 0.000 0.546 152 F N -0.014 120.108 119.950 0.286 0.000 2.648 152 F HA 0.467 4.993 4.527 -0.000 0.000 0.312 152 F C -3.231 172.822 175.800 0.423 0.000 1.028 152 F CA -1.465 56.729 58.000 0.324 0.000 1.035 152 F CB 1.215 40.321 39.000 0.177 0.000 1.278 152 F HN 0.340 nan 8.300 nan 0.000 0.508 153 P HA 0.186 nan 4.420 nan 0.000 0.286 153 P C -0.028 177.196 177.300 -0.127 0.000 1.293 153 P CA 0.021 62.790 63.100 -0.551 0.000 0.770 153 P CB 0.659 32.085 31.700 -0.457 0.000 1.206 154 E N -0.177 119.777 120.200 -0.409 0.000 2.472 154 E HA -0.043 4.307 4.350 -0.000 0.000 0.200 154 E C -1.543 174.969 176.600 -0.146 0.000 1.046 154 E CA 0.447 56.491 56.400 -0.593 0.000 0.871 154 E CB -2.015 27.197 29.700 -0.813 0.000 0.806 154 E HN 0.299 nan 8.360 nan 0.000 0.533 155 P HA 0.122 nan 4.420 nan 0.000 0.291 155 P C -1.250 176.094 177.300 0.075 0.000 1.340 155 P CA -0.304 62.803 63.100 0.012 0.000 0.799 155 P CB 1.340 33.032 31.700 -0.014 0.000 0.917 156 V N 0.780 120.689 119.914 -0.007 0.000 3.007 156 V HA 0.945 5.065 4.120 -0.000 0.000 0.311 156 V C -0.617 175.427 176.094 -0.082 0.000 1.120 156 V CA -0.880 61.367 62.300 -0.090 0.000 0.980 156 V CB 2.209 33.839 31.823 -0.321 0.000 1.033 156 V HN 0.529 nan 8.190 nan 0.000 0.429 157 T N -0.164 114.330 114.554 -0.099 0.000 2.886 157 T HA 0.811 5.161 4.350 -0.000 0.000 0.292 157 T C -1.037 173.587 174.700 -0.126 0.000 1.012 157 T CA -0.684 61.363 62.100 -0.087 0.000 0.982 157 T CB 1.529 70.357 68.868 -0.066 0.000 1.018 157 T HN 1.096 nan 8.240 nan 0.000 0.451 158 V N 3.621 123.458 119.914 -0.128 0.000 2.525 158 V HA 0.768 4.888 4.120 -0.000 0.000 0.299 158 V C 0.294 176.258 176.094 -0.216 0.000 1.034 158 V CA -0.454 61.721 62.300 -0.209 0.000 0.863 158 V CB 1.699 33.401 31.823 -0.202 0.000 0.999 158 V HN 1.320 nan 8.190 nan 0.000 0.423 159 T N 0.644 115.023 114.554 -0.292 0.000 2.916 159 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 159 T C -1.431 173.041 174.700 -0.380 0.000 1.064 159 T CA -0.716 61.260 62.100 -0.207 0.000 1.011 159 T CB 1.931 70.751 68.868 -0.081 0.000 1.152 159 T HN 0.412 nan 8.240 nan 0.000 0.510 160 W N 1.342 122.637 121.300 -0.009 0.000 2.471 160 W HA 0.547 5.207 4.660 -0.000 0.000 0.318 160 W C 0.008 176.526 176.519 -0.002 0.000 1.034 160 W CA -0.457 56.882 57.345 -0.009 0.000 1.224 160 W CB 0.804 30.252 29.460 -0.020 0.000 1.335 160 W HN 0.807 nan 8.180 nan 0.000 0.452 161 N N 2.404 121.217 118.700 0.189 0.000 2.708 161 N HA -0.222 4.518 4.740 -0.000 0.000 0.255 161 N C 0.125 175.681 175.510 0.076 0.000 1.046 161 N CA 1.462 54.587 53.050 0.126 0.000 0.715 161 N CB -1.592 36.980 38.487 0.142 0.000 0.895 161 N HN 0.569 nan 8.380 nan 0.000 0.545 162 S N -1.803 113.918 115.700 0.035 0.000 3.462 162 S HA -0.188 4.282 4.470 -0.000 0.000 0.370 162 S C 1.494 176.111 174.600 0.028 0.000 1.028 162 S CA 2.119 60.327 58.200 0.013 0.000 1.119 162 S CB -1.389 61.817 63.200 0.011 0.000 0.906 162 S HN 1.432 nan 8.310 nan 0.000 0.471 163 G N -0.452 108.378 108.800 0.050 0.000 2.284 163 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.230 163 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.230 163 G C 1.111 176.051 174.900 0.067 0.000 1.021 163 G CA 0.849 45.983 45.100 0.056 0.000 0.619 163 G HN 1.571 nan 8.290 nan 0.000 0.510 164 S N -0.309 115.430 115.700 0.066 0.000 2.387 164 S HA 0.126 4.595 4.470 -0.000 0.000 0.230 164 S C 1.201 175.841 174.600 0.067 0.000 1.035 164 S CA 1.564 59.799 58.200 0.059 0.000 1.014 164 S CB -0.026 63.208 63.200 0.056 0.000 0.836 164 S HN 1.339 nan 8.310 nan 0.000 0.466 165 L N 2.447 123.730 121.223 0.101 0.000 2.259 165 L HA 0.522 4.862 4.340 -0.000 0.000 0.288 165 L C 0.733 177.669 176.870 0.110 0.000 1.051 165 L CA 0.301 55.195 54.840 0.089 0.000 0.824 165 L CB 1.217 43.334 42.059 0.098 0.000 1.206 165 L HN 0.354 nan 8.230 nan 0.000 0.429 166 S N 0.697 116.433 115.700 0.060 0.000 2.628 166 S HA 0.195 4.665 4.470 -0.000 0.000 0.246 166 S C 0.751 175.366 174.600 0.024 0.000 1.062 166 S CA 0.106 58.345 58.200 0.065 0.000 1.028 166 S CB -0.035 63.197 63.200 0.054 0.000 0.985 166 S HN 0.556 nan 8.310 nan 0.000 0.551 167 S N 1.196 116.891 115.700 -0.008 0.000 2.580 167 S HA 0.490 4.960 4.470 -0.000 0.000 0.274 167 S C 1.213 175.764 174.600 -0.083 0.000 1.329 167 S CA 0.608 58.789 58.200 -0.031 0.000 1.036 167 S CB 0.036 63.217 63.200 -0.031 0.000 0.919 167 S HN 1.621 nan 8.310 nan 0.000 0.515 168 G N 2.201 110.948 108.800 -0.088 0.000 2.341 168 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.292 168 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.292 168 G C -0.160 174.580 174.900 -0.267 0.000 1.021 168 G CA 0.412 45.407 45.100 -0.175 0.000 0.905 168 G HN 0.942 nan 8.290 nan 0.000 0.508 169 V N 0.929 120.755 119.914 -0.146 0.000 2.555 169 V HA 0.666 4.786 4.120 -0.000 0.000 0.302 169 V C -0.410 175.748 176.094 0.107 0.000 1.038 169 V CA -1.059 61.190 62.300 -0.085 0.000 0.887 169 V CB 1.958 33.818 31.823 0.062 0.000 0.991 169 V HN 0.397 nan 8.190 nan 0.000 0.434 170 H N 1.474 120.516 119.070 -0.047 0.000 2.906 170 H HA 0.465 5.021 4.556 -0.000 0.000 0.324 170 H C -0.304 174.878 175.328 -0.243 0.000 0.973 170 H CA -0.701 55.210 56.048 -0.229 0.000 1.321 170 H CB 1.710 31.235 29.762 -0.395 0.000 1.535 170 H HN 0.543 nan 8.280 nan 0.000 0.518 171 T N 4.814 119.318 114.554 -0.084 0.000 2.733 171 T HA 0.312 4.662 4.350 -0.000 0.000 0.294 171 T C 0.210 174.823 174.700 -0.146 0.000 0.956 171 T CA -0.466 61.638 62.100 0.005 0.000 0.987 171 T CB -0.070 68.829 68.868 0.052 0.000 0.920 171 T HN 0.162 nan 8.240 nan 0.000 0.470 172 F N 3.987 123.998 119.950 0.103 0.000 2.412 172 F HA 0.365 4.892 4.527 -0.000 0.000 0.348 172 F C -1.750 174.091 175.800 0.068 0.000 1.102 172 F CA -2.609 55.437 58.000 0.076 0.000 1.196 172 F CB -0.024 39.025 39.000 0.082 0.000 1.144 172 F HN 0.328 nan 8.300 nan 0.000 0.541 173 P HA 0.078 nan 4.420 nan 0.000 0.265 173 P C -0.699 176.699 177.300 0.163 0.000 1.193 173 P CA -0.079 63.101 63.100 0.133 0.000 0.765 173 P CB 0.433 32.193 31.700 0.101 0.000 0.823 174 A N 3.383 126.287 122.820 0.140 0.000 2.520 174 A HA 0.238 4.558 4.320 -0.000 0.000 0.235 174 A C -0.071 177.640 177.584 0.211 0.000 1.065 174 A CA 0.189 52.332 52.037 0.177 0.000 0.764 174 A CB -0.042 19.018 19.000 0.101 0.000 1.002 174 A HN 0.394 nan 8.150 nan 0.000 0.502 175 V N 3.939 123.974 119.914 0.202 0.000 2.444 175 V HA 0.282 4.401 4.120 -0.000 0.000 0.294 175 V C -0.117 176.015 176.094 0.064 0.000 1.022 175 V CA -0.563 61.819 62.300 0.137 0.000 0.850 175 V CB 1.236 33.106 31.823 0.079 0.000 0.992 175 V HN 0.853 nan 8.190 nan 0.000 0.426 176 L N 4.477 125.688 121.223 -0.020 0.000 2.439 176 L HA 0.594 4.934 4.340 -0.000 0.000 0.269 176 L C -0.201 176.558 176.870 -0.185 0.000 1.179 176 L CA 0.720 55.368 54.840 -0.319 0.000 0.828 176 L CB 1.060 42.903 42.059 -0.361 0.000 1.106 176 L HN 0.839 nan 8.230 nan 0.000 0.467 177 Q N 2.422 122.090 119.800 -0.220 0.000 2.476 177 Q HA 0.311 4.651 4.340 -0.000 0.000 0.236 177 Q C -0.468 175.446 176.000 -0.143 0.000 0.844 177 Q CA 0.249 55.972 55.803 -0.132 0.000 0.972 177 Q CB 1.067 29.756 28.738 -0.081 0.000 1.498 177 Q HN 0.665 nan 8.270 nan 0.000 0.454 178 S N 4.105 119.729 115.700 -0.127 0.000 3.682 178 S HA -0.165 4.304 4.470 -0.000 0.000 0.354 178 S C -0.403 174.088 174.600 -0.182 0.000 1.034 178 S CA 1.140 59.264 58.200 -0.126 0.000 1.084 178 S CB -1.254 61.890 63.200 -0.092 0.000 0.903 178 S HN 0.900 nan 8.310 nan 0.000 0.470 179 D N -1.141 119.115 120.400 -0.239 0.000 2.945 179 D HA -0.195 4.445 4.640 -0.000 0.000 0.225 179 D C -0.298 175.789 176.300 -0.356 0.000 1.158 179 D CA 1.344 55.124 54.000 -0.366 0.000 0.805 179 D CB -1.092 39.447 40.800 -0.434 0.000 1.098 179 D HN 0.621 nan 8.370 nan 0.000 0.426 180 L N 0.477 121.530 121.223 -0.282 0.000 2.476 180 L HA 0.345 4.685 4.340 -0.000 0.000 0.269 180 L C -0.221 176.465 176.870 -0.306 0.000 0.965 180 L CA -0.894 53.828 54.840 -0.196 0.000 0.845 180 L CB 1.453 43.449 42.059 -0.105 0.000 1.259 180 L HN -0.163 nan 8.230 nan 0.000 0.403 181 Y N 1.163 121.261 120.300 -0.336 0.000 2.301 181 Y HA 0.450 5.000 4.550 -0.000 0.000 0.328 181 Y C 0.618 176.248 175.900 -0.450 0.000 1.242 181 Y CA 0.071 57.854 58.100 -0.528 0.000 1.323 181 Y CB 1.652 39.505 38.460 -1.011 0.000 1.266 181 Y HN 0.368 nan 8.280 nan 0.000 0.527 182 T N 4.492 119.048 114.554 0.003 0.000 2.928 182 T HA 0.521 4.871 4.350 -0.000 0.000 0.296 182 T C -1.450 173.367 174.700 0.195 0.000 1.000 182 T CA -0.682 61.493 62.100 0.125 0.000 0.989 182 T CB 0.862 69.777 68.868 0.079 0.000 1.005 182 T HN 0.547 nan 8.240 nan 0.000 0.442 183 L N 2.809 124.193 121.223 0.269 0.000 2.371 183 L HA 0.928 5.268 4.340 -0.000 0.000 0.262 183 L C -0.789 176.192 176.870 0.185 0.000 1.006 183 L CA -0.447 54.535 54.840 0.236 0.000 0.818 183 L CB 2.041 44.266 42.059 0.276 0.000 1.354 183 L HN 0.786 nan 8.230 nan 0.000 0.415 184 S N 1.724 117.556 115.700 0.219 0.000 2.588 184 S HA 0.795 5.265 4.470 -0.000 0.000 0.275 184 S C -1.057 173.786 174.600 0.405 0.000 1.130 184 S CA -0.597 57.737 58.200 0.223 0.000 0.855 184 S CB 1.880 65.145 63.200 0.108 0.000 1.116 184 S HN 0.773 nan 8.310 nan 0.000 0.472 185 S N 0.570 116.508 115.700 0.396 0.000 2.546 185 S HA 0.801 5.271 4.470 -0.000 0.000 0.274 185 S C -1.069 173.846 174.600 0.526 0.000 1.121 185 S CA -0.268 58.235 58.200 0.505 0.000 0.887 185 S CB 1.459 64.912 63.200 0.422 0.000 1.094 185 S HN 1.666 nan 8.310 nan 0.000 0.474 186 S N 2.384 118.353 115.700 0.448 0.000 2.526 186 S HA 0.826 5.296 4.470 -0.000 0.000 0.293 186 S C -1.112 173.408 174.600 -0.134 0.000 1.092 186 S CA -0.672 57.635 58.200 0.178 0.000 0.980 186 S CB 1.487 64.829 63.200 0.237 0.000 1.048 186 S HN 1.140 nan 8.310 nan 0.000 0.483 187 V N 2.422 122.078 119.914 -0.431 0.000 2.709 187 V HA 0.766 4.886 4.120 -0.000 0.000 0.308 187 V C -0.876 174.927 176.094 -0.484 0.000 1.062 187 V CA -0.041 61.882 62.300 -0.629 0.000 0.901 187 V CB 2.174 33.245 31.823 -1.253 0.000 1.003 187 V HN 1.136 nan 8.190 nan 0.000 0.425 188 T N 5.931 120.260 114.554 -0.376 0.000 2.855 188 T HA 0.815 5.165 4.350 -0.000 0.000 0.281 188 T C -0.537 174.026 174.700 -0.228 0.000 1.007 188 T CA -0.201 61.735 62.100 -0.273 0.000 1.009 188 T CB 1.527 70.271 68.868 -0.207 0.000 0.983 188 T HN 1.277 nan 8.240 nan 0.000 0.455 189 V N 0.377 120.186 119.914 -0.175 0.000 3.226 189 V HA 0.774 4.894 4.120 -0.000 0.000 0.304 189 V C -3.267 172.798 176.094 -0.048 0.000 1.336 189 V CA -3.117 59.117 62.300 -0.109 0.000 1.066 189 V CB 1.573 33.331 31.823 -0.109 0.000 1.087 189 V HN 0.517 nan 8.190 nan 0.000 0.451 190 P HA 0.381 nan 4.420 nan 0.000 0.275 190 P C 0.774 178.103 177.300 0.047 0.000 1.227 190 P CA 0.182 63.288 63.100 0.011 0.000 0.781 190 P CB 1.248 32.955 31.700 0.012 0.000 0.906 191 S N 1.891 117.619 115.700 0.047 0.000 2.378 191 S HA -0.246 4.224 4.470 -0.000 0.000 0.229 191 S C 1.955 176.603 174.600 0.080 0.000 1.052 191 S CA 2.411 60.654 58.200 0.072 0.000 1.084 191 S CB -1.185 62.043 63.200 0.046 0.000 0.950 191 S HN 0.730 nan 8.310 nan 0.000 0.440 192 S N 1.775 117.505 115.700 0.050 0.000 2.383 192 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 192 S C 1.949 176.582 174.600 0.055 0.000 1.030 192 S CA 1.678 59.901 58.200 0.039 0.000 1.002 192 S CB -1.401 61.813 63.200 0.024 0.000 0.829 192 S HN 0.753 nan 8.310 nan 0.000 0.467 193 T N -4.169 110.433 114.554 0.080 0.000 3.113 193 T HA 0.103 4.453 4.350 -0.000 0.000 0.263 193 T C -0.094 174.731 174.700 0.208 0.000 1.143 193 T CA 0.093 62.257 62.100 0.106 0.000 1.090 193 T CB -0.516 68.403 68.868 0.085 0.000 0.922 193 T HN 0.639 nan 8.240 nan 0.000 0.521 194 W N 0.642 121.931 121.300 -0.019 0.000 3.372 194 W HA 0.480 5.140 4.660 -0.000 0.000 0.315 194 W C -2.818 173.695 176.519 -0.010 0.000 1.223 194 W CA -2.187 55.149 57.345 -0.015 0.000 1.202 194 W CB 1.623 31.067 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 1.548 178.531 177.300 -0.528 0.000 1.197 195 P CA 1.537 63.823 63.100 -1.356 0.000 0.765 195 P CB 0.183 31.111 31.700 -1.287 0.000 0.936 196 S N -0.974 114.589 115.700 -0.228 0.000 2.368 196 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 196 S C 1.000 175.580 174.600 -0.033 0.000 1.044 196 S CA 1.096 59.238 58.200 -0.097 0.000 1.062 196 S CB -0.748 62.431 63.200 -0.034 0.000 0.931 196 S HN 0.119 nan 8.310 nan 0.000 0.440 197 E N 2.293 122.524 120.200 0.051 0.000 2.277 197 E HA 0.301 4.651 4.350 -0.000 0.000 0.274 197 E C -0.394 176.322 176.600 0.193 0.000 1.022 197 E CA -0.105 56.363 56.400 0.113 0.000 0.853 197 E CB 1.292 31.074 29.700 0.137 0.000 1.086 197 E HN 0.560 nan 8.360 nan 0.000 0.397 198 T N -1.454 113.195 114.554 0.158 0.000 2.739 198 T HA 0.309 4.659 4.350 -0.000 0.000 0.298 198 T C 0.164 175.003 174.700 0.231 0.000 0.929 198 T CA -0.752 61.466 62.100 0.196 0.000 1.014 198 T CB 0.006 68.949 68.868 0.125 0.000 0.914 198 T HN 0.064 nan 8.240 nan 0.000 0.509 199 V N 4.682 124.789 119.914 0.322 0.000 2.320 199 V HA 0.418 4.538 4.120 -0.000 0.000 0.265 199 V C 0.838 177.113 176.094 0.302 0.000 1.048 199 V CA -0.499 61.951 62.300 0.250 0.000 0.865 199 V CB 0.678 32.541 31.823 0.066 0.000 1.043 199 V HN 1.064 nan 8.190 nan 0.000 0.474 200 T N 4.491 119.213 114.554 0.280 0.000 2.859 200 T HA 0.305 4.655 4.350 -0.000 0.000 0.281 200 T C -0.346 174.449 174.700 0.157 0.000 1.005 200 T CA -0.486 61.742 62.100 0.214 0.000 1.025 200 T CB 1.098 70.038 68.868 0.120 0.000 0.977 200 T HN 0.731 nan 8.240 nan 0.000 0.458 201 c N 5.951 124.520 118.600 -0.052 0.000 2.223 201 c HA 0.555 5.125 4.570 -0.000 0.000 0.324 201 c C 0.102 173.977 174.090 -0.358 0.000 1.196 201 c CA -0.812 55.199 56.329 -0.530 0.000 1.628 201 c CB -2.127 39.968 42.510 -0.692 0.000 2.229 201 c HN 0.965 nan 8.230 nan 0.000 0.486 202 N N 3.785 122.280 118.700 -0.342 0.000 2.414 202 N HA 0.520 5.260 4.740 -0.000 0.000 0.256 202 N C -0.882 174.482 175.510 -0.243 0.000 1.029 202 N CA -0.265 52.654 53.050 -0.217 0.000 0.948 202 N CB 1.419 39.822 38.487 -0.140 0.000 1.102 202 N HN 0.515 nan 8.380 nan 0.000 0.496 203 V N 1.290 121.087 119.914 -0.195 0.000 2.604 203 V HA 0.843 4.963 4.120 -0.000 0.000 0.305 203 V C -0.354 175.659 176.094 -0.136 0.000 1.043 203 V CA -0.761 61.426 62.300 -0.190 0.000 0.888 203 V CB 1.544 33.241 31.823 -0.210 0.000 0.995 203 V HN 0.731 nan 8.190 nan 0.000 0.429 204 A N 2.522 125.268 122.820 -0.124 0.000 2.414 204 A HA 0.786 5.106 4.320 -0.000 0.000 0.306 204 A C -0.841 176.717 177.584 -0.044 0.000 1.054 204 A CA -0.462 51.528 52.037 -0.078 0.000 0.724 204 A CB 1.299 20.257 19.000 -0.070 0.000 1.267 204 A HN 1.037 nan 8.150 nan 0.000 0.418 205 H N 3.602 122.583 119.070 -0.147 0.000 2.596 205 H HA 0.261 4.817 4.556 -0.000 0.000 0.240 205 H C -2.449 172.830 175.328 -0.082 0.000 1.406 205 H CA -1.575 54.383 56.048 -0.150 0.000 1.504 205 H CB 1.492 31.132 29.762 -0.204 0.000 1.688 205 H HN 0.373 nan 8.280 nan 0.000 0.546 206 P HA -0.178 nan 4.420 nan 0.000 0.217 206 P C 1.535 178.650 177.300 -0.308 0.000 1.148 206 P CA 1.997 64.976 63.100 -0.202 0.000 0.834 206 P CB 0.131 31.759 31.700 -0.119 0.000 0.783 207 A N -0.319 122.196 122.820 -0.510 0.000 2.042 207 A HA -0.188 4.132 4.320 -0.000 0.000 0.222 207 A C 1.758 179.138 177.584 -0.340 0.000 1.167 207 A CA 2.258 54.039 52.037 -0.427 0.000 0.649 207 A CB -1.120 17.631 19.000 -0.414 0.000 0.809 207 A HN 0.377 nan 8.150 nan 0.000 0.457 208 S N -2.904 112.537 115.700 -0.432 0.000 2.977 208 S HA 0.366 4.836 4.470 -0.000 0.000 0.250 208 S C 0.344 174.890 174.600 -0.089 0.000 1.005 208 S CA 0.595 58.709 58.200 -0.143 0.000 1.081 208 S CB -0.416 62.794 63.200 0.017 0.000 1.018 208 S HN 0.819 nan 8.310 nan 0.000 0.539 209 S N 0.876 116.505 115.700 -0.117 0.000 3.420 209 S HA -0.164 4.306 4.470 -0.000 0.000 0.367 209 S C 0.355 174.929 174.600 -0.043 0.000 1.063 209 S CA 1.312 59.470 58.200 -0.069 0.000 1.073 209 S CB -2.343 60.832 63.200 -0.042 0.000 0.905 209 S HN 0.819 nan 8.310 nan 0.000 0.485 210 T N 1.906 116.438 114.554 -0.037 0.000 2.817 210 T HA 0.544 4.894 4.350 -0.000 0.000 0.293 210 T C -0.004 174.685 174.700 -0.019 0.000 0.964 210 T CA -0.385 61.717 62.100 0.002 0.000 1.085 210 T CB 1.288 70.198 68.868 0.070 0.000 0.921 210 T HN 0.335 nan 8.240 nan 0.000 0.502 211 K N 2.528 122.912 120.400 -0.028 0.000 2.581 211 K HA 0.670 4.990 4.320 -0.000 0.000 0.249 211 K C -1.930 174.644 176.600 -0.043 0.000 0.966 211 K CA -0.770 55.493 56.287 -0.041 0.000 0.811 211 K CB 1.507 33.984 32.500 -0.038 0.000 1.223 211 K HN 0.423 nan 8.250 nan 0.000 0.438 212 V N 2.661 122.539 119.914 -0.060 0.000 3.087 212 V HA 0.638 4.758 4.120 -0.000 0.000 0.306 212 V C -1.861 174.190 176.094 -0.072 0.000 1.187 212 V CA -0.527 61.739 62.300 -0.056 0.000 0.999 212 V CB 2.480 34.268 31.823 -0.058 0.000 1.049 212 V HN 0.956 nan 8.190 nan 0.000 0.431 213 D N 3.136 123.505 120.400 -0.052 0.000 2.481 213 D HA 0.711 5.351 4.640 -0.000 0.000 0.244 213 D C -1.338 174.944 176.300 -0.029 0.000 1.057 213 D CA -0.442 53.526 54.000 -0.054 0.000 0.848 213 D CB 1.958 42.740 40.800 -0.030 0.000 1.388 213 D HN 0.416 nan 8.370 nan 0.000 0.475 214 K N 1.261 121.644 120.400 -0.029 0.000 2.579 214 K HA 0.270 4.590 4.320 -0.000 0.000 0.250 214 K C -1.057 175.586 176.600 0.073 0.000 0.952 214 K CA -0.725 55.574 56.287 0.020 0.000 0.857 214 K CB 1.144 33.651 32.500 0.011 0.000 1.123 214 K HN 0.233 nan 8.250 nan 0.000 0.433 215 K N 3.326 123.785 120.400 0.098 0.000 2.326 215 K HA 0.199 4.519 4.320 -0.000 0.000 0.275 215 K C -0.527 176.190 176.600 0.194 0.000 1.018 215 K CA -0.371 56.006 56.287 0.149 0.000 0.962 215 K CB 0.451 33.028 32.500 0.128 0.000 0.953 215 K HN 0.419 nan 8.250 nan 0.000 0.475 216 I N 5.688 126.422 120.570 0.273 0.000 2.310 216 I HA 0.079 4.249 4.170 -0.000 0.000 0.287 216 I C -0.364 176.037 176.117 0.475 0.000 1.073 216 I CA -0.520 60.972 61.300 0.320 0.000 1.216 216 I CB 0.686 38.829 38.000 0.238 0.000 1.415 216 I HN 0.233 nan 8.210 nan 0.000 0.480 217 V N 5.718 125.825 119.914 0.322 0.000 2.567 217 V HA 0.695 4.815 4.120 -0.000 0.000 0.289 217 V C -1.911 174.347 176.094 0.273 0.000 1.049 217 V CA -1.603 60.843 62.300 0.243 0.000 0.969 217 V CB 0.655 32.552 31.823 0.123 0.000 0.995 217 V HN 0.536 nan 8.190 nan 0.000 0.471 218 P HA 0.245 nan 4.420 nan 0.000 0.271 218 P C -0.398 176.967 177.300 0.108 0.000 1.244 218 P CA -0.307 62.884 63.100 0.151 0.000 0.793 218 P CB 0.719 32.348 31.700 -0.119 0.000 0.984 219 R N 0.000 120.564 120.500 0.106 0.000 2.786 219 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 219 R CA 0.000 56.142 56.100 0.070 0.000 0.921 219 R CB 0.000 30.343 30.300 0.073 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535