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 1y7p_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHMLRGLRII AENKIGVLRD LTTIIAEEGG NITFAQTFLI KHGEHEGKAL DATA SEQUENCE IYFEIEGGDF EKILERVKTF DYIIEIEEEE SFERVFGKRV IILGGGALVS DATA SEQUENCE QVAIGAISEA DRHNLRGERI SVDTMPVVGE EEIAEAVKAV SRLHRAEVLV DATA SEQUENCE LAGGIMGGKI TEEVKKLRKS GIRVISLSMF GSVPDVADVV ISDPVMAGTL DATA SEQUENCE AVMHISEKAK FDLDRVK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.950 174.900 0.083 0.000 0.946 -1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 0 H N 0.078 119.150 119.070 0.003 0.000 2.732 0 H HA 0.404 4.959 4.556 -0.001 0.000 0.351 0 H C 0.905 176.229 175.328 -0.007 0.000 1.090 0 H CA 0.111 56.160 56.048 0.002 0.000 1.431 0 H CB 1.015 30.783 29.762 0.010 0.000 1.447 0 H HN 0.610 nan 8.280 nan 0.000 0.582 1 M N 3.086 122.738 119.600 0.087 0.000 2.423 1 M HA 0.337 4.817 4.480 -0.001 0.000 0.335 1 M C -1.292 174.996 176.300 -0.021 0.000 1.177 1 M CA -0.885 54.423 55.300 0.014 0.000 1.038 1 M CB 1.790 34.371 32.600 -0.032 0.000 1.641 1 M HN 0.321 nan 8.290 nan 0.000 0.455 2 L N 3.972 125.185 121.223 -0.016 0.000 2.276 2 L HA 0.542 4.881 4.340 -0.001 0.000 0.286 2 L C -0.914 175.905 176.870 -0.085 0.000 1.061 2 L CA 0.039 54.870 54.840 -0.015 0.000 0.807 2 L CB 0.737 42.818 42.059 0.036 0.000 1.177 2 L HN 0.939 nan 8.230 nan 0.000 0.429 3 R N 3.521 123.938 120.500 -0.139 0.000 2.561 3 R HA 0.531 4.871 4.340 -0.001 0.000 0.297 3 R C -0.148 176.099 176.300 -0.090 0.000 0.969 3 R CA -0.748 55.188 56.100 -0.273 0.000 0.879 3 R CB 1.939 31.727 30.300 -0.852 0.000 1.178 3 R HN 0.808 nan 8.270 nan 0.000 0.445 4 G N 1.982 110.764 108.800 -0.029 0.000 2.395 4 G HA2 0.491 4.450 3.960 -0.001 0.000 0.283 4 G HA3 0.491 4.450 3.960 -0.001 0.000 0.283 4 G C -1.255 173.721 174.900 0.127 0.000 1.178 4 G CA -0.304 44.817 45.100 0.035 0.000 0.837 4 G HN 0.323 nan 8.290 nan 0.000 0.518 5 L N 1.669 122.908 121.223 0.028 0.000 2.441 5 L HA 0.558 4.898 4.340 -0.001 0.000 0.270 5 L C -0.103 176.837 176.870 0.118 0.000 0.973 5 L CA -0.785 54.155 54.840 0.167 0.000 0.842 5 L CB 1.810 44.012 42.059 0.237 0.000 1.239 5 L HN 0.565 nan 8.230 nan 0.000 0.406 6 R N 5.367 125.992 120.500 0.209 0.000 2.393 6 R HA 0.774 5.113 4.340 -0.001 0.000 0.310 6 R C -1.431 174.927 176.300 0.096 0.000 0.968 6 R CA -0.500 55.731 56.100 0.218 0.000 0.867 6 R CB 0.974 31.393 30.300 0.198 0.000 1.124 6 R HN 0.750 nan 8.270 nan 0.000 0.450 7 I N 5.262 125.853 120.570 0.035 0.000 2.647 7 I HA 0.393 4.562 4.170 -0.001 0.000 0.295 7 I C -0.583 175.490 176.117 -0.073 0.000 1.078 7 I CA -0.830 60.468 61.300 -0.004 0.000 1.048 7 I CB 2.518 40.531 38.000 0.022 0.000 1.239 7 I HN 0.511 nan 8.210 nan 0.000 0.421 8 I N 4.741 125.257 120.570 -0.090 0.000 2.418 8 I HA 0.726 4.895 4.170 -0.001 0.000 0.287 8 I C -0.291 175.759 176.117 -0.113 0.000 1.008 8 I CA -0.303 60.899 61.300 -0.164 0.000 1.104 8 I CB 1.841 39.660 38.000 -0.301 0.000 1.264 8 I HN 0.659 nan 8.210 nan 0.000 0.438 9 A N 5.440 128.204 122.820 -0.094 0.000 2.566 9 A HA 0.646 4.965 4.320 -0.001 0.000 0.292 9 A C -0.875 176.680 177.584 -0.047 0.000 1.112 9 A CA -0.705 51.322 52.037 -0.017 0.000 0.707 9 A CB 1.515 20.533 19.000 0.029 0.000 1.302 9 A HN 0.549 nan 8.150 nan 0.000 0.409 10 E N 1.373 121.579 120.200 0.010 0.000 2.384 10 E HA -0.031 4.319 4.350 -0.001 0.000 0.266 10 E C -0.078 176.454 176.600 -0.114 0.000 1.012 10 E CA 0.022 56.415 56.400 -0.012 0.000 0.901 10 E CB 0.558 30.291 29.700 0.055 0.000 0.967 10 E HN 0.655 nan 8.360 nan 0.000 0.435 11 N N 3.944 122.584 118.700 -0.099 0.000 3.105 11 N HA -0.065 4.675 4.740 -0.001 0.000 0.309 11 N C -0.375 175.047 175.510 -0.146 0.000 1.291 11 N CA -0.124 52.846 53.050 -0.133 0.000 1.153 11 N CB 0.047 38.485 38.487 -0.083 0.000 1.447 11 N HN 0.069 nan 8.380 nan 0.000 0.555 12 K N 0.943 121.211 120.400 -0.220 0.000 2.276 12 K HA 0.129 4.448 4.320 -0.001 0.000 0.259 12 K C 0.614 177.103 176.600 -0.186 0.000 1.001 12 K CA -0.259 55.917 56.287 -0.184 0.000 0.927 12 K CB 1.185 33.555 32.500 -0.216 0.000 0.969 12 K HN 0.284 nan 8.250 nan 0.000 0.490 13 I N 0.998 121.502 120.570 -0.111 0.000 2.598 13 I HA -0.064 4.106 4.170 -0.001 0.000 0.284 13 I C 1.319 177.370 176.117 -0.110 0.000 1.140 13 I CA 0.970 62.215 61.300 -0.091 0.000 1.420 13 I CB -0.034 37.938 38.000 -0.047 0.000 1.387 13 I HN 0.907 nan 8.210 nan 0.000 0.553 14 G N 3.985 112.716 108.800 -0.115 0.000 2.136 14 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.242 14 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.242 14 G C 0.630 175.424 174.900 -0.177 0.000 0.989 14 G CA 0.238 45.271 45.100 -0.111 0.000 0.682 14 G HN 0.479 nan 8.290 nan 0.000 0.522 15 V N 0.092 119.837 119.914 -0.283 0.000 2.307 15 V HA -0.151 3.968 4.120 -0.001 0.000 0.245 15 V C 2.708 178.676 176.094 -0.210 0.000 1.045 15 V CA 2.298 64.350 62.300 -0.414 0.000 1.024 15 V CB -0.482 30.991 31.823 -0.582 0.000 0.651 15 V HN 0.497 nan 8.190 nan 0.000 0.449 16 L N 0.481 121.623 121.223 -0.134 0.000 2.083 16 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 16 L C 2.554 179.415 176.870 -0.015 0.000 1.083 16 L CA 2.058 56.881 54.840 -0.027 0.000 0.752 16 L CB -0.834 41.205 42.059 -0.033 0.000 0.899 16 L HN 0.243 nan 8.230 nan 0.000 0.433 17 R N -0.604 119.863 120.500 -0.054 0.000 2.073 17 R HA -0.175 4.164 4.340 -0.001 0.000 0.234 17 R C 1.812 178.077 176.300 -0.057 0.000 1.134 17 R CA 1.955 58.027 56.100 -0.045 0.000 0.952 17 R CB -0.375 29.898 30.300 -0.045 0.000 0.850 17 R HN 0.408 nan 8.270 nan 0.000 0.433 18 D N 0.690 121.035 120.400 -0.092 0.000 2.144 18 D HA -0.138 4.501 4.640 -0.001 0.000 0.200 18 D C 2.049 178.274 176.300 -0.125 0.000 0.978 18 D CA 1.041 54.971 54.000 -0.118 0.000 0.833 18 D CB -0.153 40.504 40.800 -0.239 0.000 0.961 18 D HN 0.298 nan 8.370 nan 0.000 0.470 19 L N 0.783 121.938 121.223 -0.113 0.000 2.056 19 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 19 L C 2.618 179.375 176.870 -0.187 0.000 1.078 19 L CA 1.562 56.343 54.840 -0.099 0.000 0.749 19 L CB -0.880 41.215 42.059 0.061 0.000 0.901 19 L HN 0.141 nan 8.230 nan 0.000 0.433 20 T N -4.685 109.784 114.554 -0.141 0.000 2.915 20 T HA -0.133 4.217 4.350 -0.001 0.000 0.269 20 T C 1.790 176.408 174.700 -0.136 0.000 1.071 20 T CA 1.491 63.478 62.100 -0.189 0.000 1.132 20 T CB -0.574 68.244 68.868 -0.083 0.000 0.878 20 T HN 0.174 nan 8.240 nan 0.000 0.479 21 T N 2.313 116.814 114.554 -0.087 0.000 2.708 21 T HA 0.090 4.439 4.350 -0.001 0.000 0.266 21 T C 1.909 176.573 174.700 -0.060 0.000 1.037 21 T CA 1.329 63.396 62.100 -0.055 0.000 1.146 21 T CB -0.440 68.413 68.868 -0.024 0.000 0.865 21 T HN 0.393 nan 8.240 nan 0.000 0.435 22 I N 0.619 121.151 120.570 -0.064 0.000 2.179 22 I HA -0.144 4.025 4.170 -0.001 0.000 0.242 22 I C 2.282 178.335 176.117 -0.108 0.000 1.088 22 I CA 1.353 62.618 61.300 -0.058 0.000 1.357 22 I CB -0.442 37.539 38.000 -0.032 0.000 1.051 22 I HN 0.218 nan 8.210 nan 0.000 0.409 23 I N 0.854 121.315 120.570 -0.181 0.000 2.208 23 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 23 I C 2.797 178.829 176.117 -0.142 0.000 1.097 23 I CA 1.435 62.606 61.300 -0.215 0.000 1.363 23 I CB -0.494 37.285 38.000 -0.369 0.000 1.051 23 I HN 0.207 nan 8.210 nan 0.000 0.413 24 A N 0.504 123.254 122.820 -0.117 0.000 1.898 24 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 24 A C 2.184 179.736 177.584 -0.054 0.000 1.181 24 A CA 1.490 53.482 52.037 -0.075 0.000 0.620 24 A CB -0.545 18.419 19.000 -0.059 0.000 0.819 24 A HN 0.448 nan 8.150 nan 0.000 0.442 25 E N -0.079 120.090 120.200 -0.050 0.000 2.204 25 E HA -0.136 4.214 4.350 -0.001 0.000 0.195 25 E C 0.831 177.409 176.600 -0.036 0.000 0.990 25 E CA 0.923 57.302 56.400 -0.035 0.000 0.821 25 E CB -0.041 29.644 29.700 -0.026 0.000 0.750 25 E HN 0.500 nan 8.360 nan 0.000 0.477 26 E N -0.307 119.863 120.200 -0.051 0.000 2.403 26 E HA 0.067 4.417 4.350 -0.001 0.000 0.188 26 E C 0.919 177.491 176.600 -0.046 0.000 1.056 26 E CA 0.347 56.718 56.400 -0.048 0.000 0.892 26 E CB 0.673 30.335 29.700 -0.064 0.000 1.049 26 E HN 0.373 nan 8.360 nan 0.000 0.465 27 G N 0.960 109.734 108.800 -0.044 0.000 2.148 27 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.254 27 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.254 27 G C 0.653 175.511 174.900 -0.071 0.000 0.981 27 G CA 0.080 45.155 45.100 -0.042 0.000 0.670 27 G HN 0.495 nan 8.290 nan 0.000 0.528 28 G N -0.403 108.351 108.800 -0.077 0.000 2.467 28 G HA2 0.485 4.445 3.960 -0.001 0.000 0.257 28 G HA3 0.485 4.445 3.960 -0.001 0.000 0.257 28 G C -0.254 174.604 174.900 -0.069 0.000 1.227 28 G CA -0.403 44.647 45.100 -0.085 0.000 0.835 28 G HN 0.287 nan 8.290 nan 0.000 0.556 29 N N 1.285 119.955 118.700 -0.051 0.000 2.483 29 N HA 0.218 4.957 4.740 -0.001 0.000 0.267 29 N C -0.360 175.156 175.510 0.011 0.000 0.998 29 N CA -0.349 52.697 53.050 -0.007 0.000 0.918 29 N CB 2.155 40.665 38.487 0.038 0.000 1.215 29 N HN 0.344 nan 8.380 nan 0.000 0.500 30 I N 1.694 122.265 120.570 0.001 0.000 2.517 30 I HA -0.023 4.146 4.170 -0.001 0.000 0.285 30 I C 1.762 177.934 176.117 0.091 0.000 1.106 30 I CA 0.242 61.564 61.300 0.037 0.000 1.402 30 I CB 0.549 38.558 38.000 0.015 0.000 1.399 30 I HN 0.547 nan 8.210 nan 0.000 0.535 31 T N 3.095 117.736 114.554 0.146 0.000 3.015 31 T HA 0.169 4.518 4.350 -0.001 0.000 0.250 31 T C 0.020 174.893 174.700 0.288 0.000 1.057 31 T CA 0.071 62.285 62.100 0.189 0.000 1.066 31 T CB 0.247 69.230 68.868 0.192 0.000 0.959 31 T HN 0.333 nan 8.240 nan 0.000 0.488 32 F N 1.185 121.200 119.950 0.108 0.000 2.628 32 F HA 0.696 5.222 4.527 -0.001 0.000 0.309 32 F C -1.723 174.152 175.800 0.126 0.000 1.108 32 F CA -1.298 56.750 58.000 0.080 0.000 0.971 32 F CB 1.602 40.658 39.000 0.093 0.000 1.279 32 F HN 0.251 nan 8.300 nan 0.000 0.441 33 A N 5.021 127.339 122.820 -0.838 0.000 2.520 33 A HA 0.755 5.075 4.320 -0.001 0.000 0.298 33 A C -1.771 175.290 177.584 -0.871 0.000 1.051 33 A CA -0.536 51.151 52.037 -0.583 0.000 0.690 33 A CB 2.071 21.014 19.000 -0.094 0.000 1.281 33 A HN 0.818 nan 8.150 nan 0.000 0.402 34 Q N 0.417 119.873 119.800 -0.575 0.000 2.352 34 Q HA 0.628 4.968 4.340 -0.001 0.000 0.270 34 Q C -1.464 174.413 176.000 -0.206 0.000 1.006 34 Q CA -0.312 55.315 55.803 -0.294 0.000 0.880 34 Q CB 2.305 31.021 28.738 -0.036 0.000 1.392 34 Q HN 1.178 nan 8.270 nan 0.000 0.401 35 T N 0.292 114.771 114.554 -0.125 0.000 2.952 35 T HA 0.814 5.163 4.350 -0.001 0.000 0.305 35 T C -0.936 173.767 174.700 0.005 0.000 1.064 35 T CA -0.550 61.448 62.100 -0.171 0.000 1.008 35 T CB 0.948 69.700 68.868 -0.194 0.000 1.078 35 T HN 0.489 nan 8.240 nan 0.000 0.459 36 F N 0.512 120.431 119.950 -0.052 0.000 2.662 36 F HA 0.807 5.333 4.527 -0.001 0.000 0.312 36 F C -2.075 173.701 175.800 -0.039 0.000 1.113 36 F CA -1.954 56.022 58.000 -0.040 0.000 0.951 36 F CB 1.054 40.041 39.000 -0.023 0.000 1.344 36 F HN 0.595 nan 8.300 nan 0.000 0.462 37 L N 2.977 124.366 121.223 0.276 0.000 2.292 37 L HA 0.474 4.813 4.340 -0.001 0.000 0.284 37 L C -0.220 176.793 176.870 0.238 0.000 1.065 37 L CA -0.798 54.127 54.840 0.142 0.000 0.806 37 L CB 1.355 43.452 42.059 0.063 0.000 1.175 37 L HN 0.551 nan 8.230 nan 0.000 0.431 38 I N 4.354 125.014 120.570 0.149 0.000 2.505 38 I HA 0.017 4.186 4.170 -0.001 0.000 0.287 38 I C 1.003 177.148 176.117 0.045 0.000 1.104 38 I CA -0.048 61.349 61.300 0.162 0.000 1.387 38 I CB 0.521 38.603 38.000 0.137 0.000 1.404 38 I HN 0.593 nan 8.210 nan 0.000 0.528 39 K N 5.045 125.404 120.400 -0.068 0.000 2.393 39 K HA 0.191 4.511 4.320 -0.001 0.000 0.193 39 K C 0.238 176.574 176.600 -0.440 0.000 1.026 39 K CA 0.544 56.650 56.287 -0.301 0.000 1.064 39 K CB 0.065 32.265 32.500 -0.500 0.000 0.833 39 K HN 0.556 nan 8.250 nan 0.000 0.521 40 H N -1.495 117.616 119.070 0.068 0.000 2.942 40 H HA 0.450 5.006 4.556 -0.001 0.000 0.316 40 H C 0.660 176.017 175.328 0.048 0.000 1.323 40 H CA -0.241 55.836 56.048 0.047 0.000 1.144 40 H CB 0.940 30.724 29.762 0.037 0.000 1.866 40 H HN 0.154 nan 8.280 nan 0.000 0.545 41 G N 0.456 109.365 108.800 0.181 0.000 2.698 41 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.233 41 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.233 41 G C 1.023 175.932 174.900 0.014 0.000 1.352 41 G CA 0.609 45.755 45.100 0.077 0.000 0.879 41 G HN 0.807 nan 8.290 nan 0.000 0.567 42 E N -1.215 118.937 120.200 -0.080 0.000 2.209 42 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 42 E C 1.255 177.693 176.600 -0.271 0.000 0.993 42 E CA 1.667 57.938 56.400 -0.214 0.000 0.819 42 E CB -0.099 29.385 29.700 -0.360 0.000 0.745 42 E HN 0.605 nan 8.360 nan 0.000 0.477 43 H N 0.589 119.689 119.070 0.050 0.000 2.528 43 H HA 0.225 4.780 4.556 -0.001 0.000 0.282 43 H C -0.288 175.062 175.328 0.037 0.000 1.097 43 H CA -0.311 55.760 56.048 0.039 0.000 1.121 43 H CB -0.076 29.706 29.762 0.034 0.000 1.590 43 H HN 0.330 nan 8.280 nan 0.000 0.553 44 E N 0.459 120.732 120.200 0.121 0.000 2.529 44 E HA 0.103 4.452 4.350 -0.001 0.000 0.259 44 E C 1.032 177.674 176.600 0.070 0.000 0.966 44 E CA 1.181 57.632 56.400 0.085 0.000 0.937 44 E CB 0.231 29.974 29.700 0.072 0.000 0.923 44 E HN 0.578 nan 8.360 nan 0.000 0.468 45 G N 3.900 112.729 108.800 0.048 0.000 2.258 45 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.233 45 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.233 45 G C 0.188 175.103 174.900 0.025 0.000 1.006 45 G CA 0.336 45.456 45.100 0.033 0.000 0.620 45 G HN 0.548 nan 8.290 nan 0.000 0.511 46 K N 0.609 121.033 120.400 0.039 0.000 2.362 46 K HA 0.739 5.059 4.320 -0.001 0.000 0.245 46 K C 0.196 176.773 176.600 -0.038 0.000 1.040 46 K CA 0.042 56.330 56.287 0.000 0.000 0.961 46 K CB 1.139 33.641 32.500 0.003 0.000 1.252 46 K HN 0.618 nan 8.250 nan 0.000 0.503 47 A N 1.299 124.063 122.820 -0.094 0.000 2.342 47 A HA 0.389 4.709 4.320 -0.001 0.000 0.323 47 A C -1.102 176.343 177.584 -0.231 0.000 1.125 47 A CA -0.718 51.228 52.037 -0.151 0.000 0.785 47 A CB 0.862 19.769 19.000 -0.154 0.000 1.221 47 A HN 0.492 nan 8.150 nan 0.000 0.463 48 L N 4.146 125.129 121.223 -0.400 0.000 2.257 48 L HA 0.552 4.892 4.340 -0.001 0.000 0.290 48 L C -1.041 175.543 176.870 -0.477 0.000 1.044 48 L CA -0.113 54.419 54.840 -0.513 0.000 0.810 48 L CB 0.117 41.597 42.059 -0.965 0.000 1.193 48 L HN 0.631 nan 8.230 nan 0.000 0.425 49 I N 6.130 126.518 120.570 -0.304 0.000 2.406 49 I HA 0.301 4.471 4.170 -0.001 0.000 0.290 49 I C -1.325 174.629 176.117 -0.272 0.000 0.999 49 I CA -0.739 60.360 61.300 -0.335 0.000 1.124 49 I CB 1.922 39.748 38.000 -0.291 0.000 1.289 49 I HN 0.507 nan 8.210 nan 0.000 0.441 50 Y N 7.113 127.094 120.300 -0.532 0.000 2.457 50 Y HA 0.654 5.203 4.550 -0.001 0.000 0.343 50 Y C -1.785 173.829 175.900 -0.477 0.000 0.994 50 Y CA -1.004 56.902 58.100 -0.323 0.000 1.031 50 Y CB 1.479 39.938 38.460 -0.003 0.000 1.246 50 Y HN 0.330 nan 8.280 nan 0.000 0.449 51 F N 2.848 122.403 119.950 -0.658 0.000 2.576 51 F HA 0.514 5.041 4.527 -0.001 0.000 0.313 51 F C -0.657 174.831 175.800 -0.519 0.000 1.078 51 F CA -1.039 56.699 58.000 -0.437 0.000 0.921 51 F CB 2.312 41.190 39.000 -0.203 0.000 1.232 51 F HN 0.371 nan 8.300 nan 0.000 0.459 52 E N 3.092 123.338 120.200 0.077 0.000 2.186 52 E HA 0.501 4.851 4.350 -0.001 0.000 0.255 52 E C -1.203 175.483 176.600 0.144 0.000 0.881 52 E CA -0.306 56.165 56.400 0.118 0.000 0.752 52 E CB 1.852 31.727 29.700 0.292 0.000 1.176 52 E HN 0.420 nan 8.360 nan 0.000 0.421 53 I N 2.448 123.084 120.570 0.109 0.000 2.339 53 I HA 0.212 4.382 4.170 -0.001 0.000 0.290 53 I C 0.094 176.237 176.117 0.045 0.000 0.994 53 I CA -0.534 60.814 61.300 0.079 0.000 1.191 53 I CB 1.457 39.523 38.000 0.110 0.000 1.343 53 I HN 0.417 nan 8.210 nan 0.000 0.458 54 E N 5.755 125.975 120.200 0.034 0.000 2.115 54 E HA 0.516 4.865 4.350 -0.001 0.000 0.282 54 E C 0.357 176.892 176.600 -0.109 0.000 0.987 54 E CA -0.057 56.356 56.400 0.022 0.000 0.797 54 E CB 1.017 30.773 29.700 0.094 0.000 1.086 54 E HN 0.848 nan 8.360 nan 0.000 0.397 55 G N 2.756 111.416 108.800 -0.234 0.000 2.750 55 G HA2 0.137 4.096 3.960 -0.001 0.000 0.228 55 G HA3 0.137 4.096 3.960 -0.001 0.000 0.228 55 G C 0.341 175.052 174.900 -0.316 0.000 1.367 55 G CA -0.547 44.161 45.100 -0.652 0.000 0.871 55 G HN 1.437 nan 8.290 nan 0.000 0.560 56 G N -1.372 107.247 108.800 -0.303 0.000 2.699 56 G HA2 0.365 4.324 3.960 -0.001 0.000 0.686 56 G HA3 0.365 4.324 3.960 -0.001 0.000 0.686 56 G C -0.343 174.543 174.900 -0.024 0.000 1.301 56 G CA 0.778 45.809 45.100 -0.114 0.000 0.816 56 G HN 1.875 nan 8.290 nan 0.000 0.595 57 D N 0.373 120.767 120.400 -0.009 0.000 2.508 57 D HA 0.283 4.922 4.640 -0.001 0.000 0.224 57 D C 1.416 177.742 176.300 0.043 0.000 1.171 57 D CA -0.456 53.556 54.000 0.019 0.000 1.006 57 D CB -0.319 40.477 40.800 -0.006 0.000 1.073 57 D HN 0.340 nan 8.370 nan 0.000 0.513 58 F N 2.525 122.440 119.950 -0.057 0.000 2.091 58 F HA -0.229 4.298 4.527 -0.001 0.000 0.299 58 F C 1.783 177.563 175.800 -0.033 0.000 1.103 58 F CA 1.581 59.552 58.000 -0.049 0.000 1.228 58 F CB 0.300 39.276 39.000 -0.041 0.000 0.984 58 F HN 0.266 nan 8.300 nan 0.000 0.477 59 E N 0.021 120.280 120.200 0.098 0.000 2.110 59 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 59 E C 2.007 178.566 176.600 -0.069 0.000 0.988 59 E CA 1.323 57.730 56.400 0.013 0.000 0.804 59 E CB -0.307 29.425 29.700 0.054 0.000 0.745 59 E HN 0.160 nan 8.360 nan 0.000 0.458 60 K N 0.644 121.009 120.400 -0.059 0.000 2.097 60 K HA 0.006 4.325 4.320 -0.001 0.000 0.205 60 K C 1.742 178.277 176.600 -0.110 0.000 1.050 60 K CA 0.878 57.124 56.287 -0.068 0.000 0.938 60 K CB -0.276 32.197 32.500 -0.046 0.000 0.718 60 K HN 0.122 nan 8.250 nan 0.000 0.442 61 I N 0.297 120.764 120.570 -0.173 0.000 2.142 61 I HA -0.305 3.864 4.170 -0.001 0.000 0.240 61 I C 2.087 178.067 176.117 -0.228 0.000 1.078 61 I CA 1.161 62.329 61.300 -0.220 0.000 1.343 61 I CB -0.275 37.526 38.000 -0.331 0.000 1.046 61 I HN 0.108 nan 8.210 nan 0.000 0.405 62 L N 0.358 121.389 121.223 -0.319 0.000 2.013 62 L HA -0.277 4.063 4.340 -0.001 0.000 0.212 62 L C 2.666 179.467 176.870 -0.114 0.000 1.073 62 L CA 1.693 56.393 54.840 -0.234 0.000 0.753 62 L CB -0.619 41.303 42.059 -0.228 0.000 0.890 62 L HN 0.347 nan 8.230 nan 0.000 0.432 63 E N 0.255 120.396 120.200 -0.098 0.000 2.051 63 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 63 E C 2.375 178.939 176.600 -0.061 0.000 0.991 63 E CA 1.249 57.609 56.400 -0.066 0.000 0.799 63 E CB 0.072 29.737 29.700 -0.058 0.000 0.748 63 E HN 0.372 nan 8.360 nan 0.000 0.449 64 R N -0.063 120.404 120.500 -0.055 0.000 2.081 64 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 64 R C 2.492 178.821 176.300 0.048 0.000 1.131 64 R CA 1.312 57.395 56.100 -0.029 0.000 0.960 64 R CB -0.252 30.044 30.300 -0.006 0.000 0.856 64 R HN 0.133 nan 8.270 nan 0.000 0.436 65 V N 1.560 121.518 119.914 0.072 0.000 2.407 65 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 65 V C 1.922 178.105 176.094 0.148 0.000 1.055 65 V CA 1.684 64.091 62.300 0.178 0.000 1.049 65 V CB -0.364 31.492 31.823 0.055 0.000 0.662 65 V HN 0.300 nan 8.190 nan 0.000 0.455 66 K N 0.388 120.804 120.400 0.026 0.000 2.442 66 K HA -0.127 4.192 4.320 -0.001 0.000 0.198 66 K C 1.981 178.543 176.600 -0.063 0.000 1.044 66 K CA 1.583 57.864 56.287 -0.011 0.000 0.948 66 K CB -0.320 32.162 32.500 -0.029 0.000 0.762 66 K HN 0.736 nan 8.250 nan 0.000 0.472 67 T N -1.560 112.917 114.554 -0.128 0.000 3.118 67 T HA 0.008 4.357 4.350 -0.001 0.000 0.260 67 T C 0.386 174.833 174.700 -0.423 0.000 1.139 67 T CA 0.041 61.976 62.100 -0.275 0.000 1.085 67 T CB -0.204 68.445 68.868 -0.367 0.000 0.934 67 T HN -0.136 nan 8.240 nan 0.000 0.518 68 F N 3.550 123.333 119.950 -0.278 0.000 2.424 68 F HA 0.305 4.831 4.527 -0.001 0.000 0.356 68 F C 1.257 176.782 175.800 -0.460 0.000 1.110 68 F CA -1.605 56.084 58.000 -0.519 0.000 1.161 68 F CB 1.147 39.579 39.000 -0.947 0.000 1.115 68 F HN 0.096 nan 8.300 nan 0.000 0.507 69 D N 1.839 122.118 120.400 -0.201 0.000 2.310 69 D HA -0.259 4.380 4.640 -0.001 0.000 0.212 69 D C 1.391 177.689 176.300 -0.004 0.000 0.965 69 D CA 1.090 55.040 54.000 -0.084 0.000 0.879 69 D CB -0.859 39.919 40.800 -0.036 0.000 0.921 69 D HN 0.618 nan 8.370 nan 0.000 0.510 70 Y N -0.092 120.271 120.300 0.105 0.000 2.583 70 Y HA 0.260 4.810 4.550 -0.001 0.000 0.293 70 Y C 0.694 176.608 175.900 0.023 0.000 1.157 70 Y CA -1.150 56.980 58.100 0.050 0.000 1.315 70 Y CB -0.512 37.967 38.460 0.030 0.000 1.021 70 Y HN -0.192 nan 8.280 nan 0.000 0.536 71 I N 2.759 123.441 120.570 0.186 0.000 2.421 71 I HA -0.050 4.120 4.170 -0.001 0.000 0.291 71 I C 0.951 177.107 176.117 0.064 0.000 1.089 71 I CA -0.261 61.127 61.300 0.146 0.000 1.354 71 I CB 0.636 38.686 38.000 0.083 0.000 1.413 71 I HN 0.257 nan 8.210 nan 0.000 0.513 72 I N 4.844 125.429 120.570 0.026 0.000 2.556 72 I HA 0.111 4.280 4.170 -0.001 0.000 0.251 72 I C 0.911 177.011 176.117 -0.029 0.000 1.105 72 I CA 0.999 62.288 61.300 -0.018 0.000 1.436 72 I CB -0.220 37.718 38.000 -0.103 0.000 1.139 72 I HN 0.531 nan 8.210 nan 0.000 0.438 73 E N 0.170 120.337 120.200 -0.056 0.000 2.343 73 E HA 0.626 4.975 4.350 -0.001 0.000 0.270 73 E C -1.211 175.388 176.600 -0.002 0.000 0.895 73 E CA -0.527 55.857 56.400 -0.027 0.000 0.767 73 E CB 3.510 33.180 29.700 -0.049 0.000 1.248 73 E HN 0.008 nan 8.360 nan 0.000 0.440 74 I N 1.798 122.380 120.570 0.020 0.000 2.649 74 I HA 0.305 4.474 4.170 -0.001 0.000 0.289 74 I C -1.923 174.224 176.117 0.051 0.000 1.222 74 I CA -0.112 61.209 61.300 0.036 0.000 1.046 74 I CB 1.463 39.480 38.000 0.028 0.000 1.272 74 I HN 0.642 nan 8.210 nan 0.000 0.425 75 E N 6.588 126.834 120.200 0.076 0.000 2.354 75 E HA 0.249 4.599 4.350 -0.001 0.000 0.283 75 E C -1.718 174.963 176.600 0.135 0.000 0.938 75 E CA -0.690 55.765 56.400 0.092 0.000 0.777 75 E CB 1.947 31.691 29.700 0.073 0.000 1.222 75 E HN 0.669 nan 8.360 nan 0.000 0.423 76 E N 2.523 122.817 120.200 0.156 0.000 2.373 76 E HA 0.111 4.460 4.350 -0.001 0.000 0.267 76 E C -0.723 175.948 176.600 0.120 0.000 1.032 76 E CA 0.053 56.566 56.400 0.188 0.000 0.889 76 E CB 0.803 30.616 29.700 0.187 0.000 0.984 76 E HN 0.361 nan 8.360 nan 0.000 0.425 77 E N 2.383 122.658 120.200 0.126 0.000 2.429 77 E HA 0.223 4.572 4.350 -0.001 0.000 0.276 77 E C -0.978 175.657 176.600 0.058 0.000 0.953 77 E CA -0.865 55.588 56.400 0.089 0.000 0.787 77 E CB 1.248 31.029 29.700 0.134 0.000 1.307 77 E HN 0.455 nan 8.360 nan 0.000 0.458 78 E N 1.237 121.432 120.200 -0.007 0.000 2.354 78 E HA 0.128 4.478 4.350 -0.001 0.000 0.269 78 E C 0.085 176.670 176.600 -0.024 0.000 1.036 78 E CA -0.042 56.339 56.400 -0.032 0.000 0.876 78 E CB 0.928 30.581 29.700 -0.078 0.000 1.009 78 E HN 0.530 nan 8.360 nan 0.000 0.416 79 S N 1.551 117.266 115.700 0.026 0.000 2.580 79 S HA 0.037 4.507 4.470 -0.001 0.000 0.266 79 S C 1.110 175.714 174.600 0.007 0.000 1.354 79 S CA -0.361 57.896 58.200 0.095 0.000 1.008 79 S CB 0.270 63.543 63.200 0.121 0.000 0.898 79 S HN 0.412 nan 8.310 nan 0.000 0.555 80 F N 0.765 120.771 119.950 0.093 0.000 2.186 80 F HA 0.038 4.565 4.527 -0.001 0.000 0.299 80 F C 2.600 178.408 175.800 0.013 0.000 1.090 80 F CA 1.641 59.662 58.000 0.035 0.000 1.307 80 F CB -0.556 38.452 39.000 0.014 0.000 1.019 80 F HN 0.850 nan 8.300 nan 0.000 0.489 81 E N -0.450 119.860 120.200 0.183 0.000 2.152 81 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 81 E C 2.377 179.003 176.600 0.044 0.000 0.983 81 E CA 0.455 56.902 56.400 0.078 0.000 0.818 81 E CB 0.122 29.843 29.700 0.035 0.000 0.758 81 E HN 0.102 nan 8.360 nan 0.000 0.467 82 R N 0.003 120.516 120.500 0.022 0.000 2.115 82 R HA -0.060 4.280 4.340 -0.001 0.000 0.230 82 R C 2.132 178.388 176.300 -0.073 0.000 1.111 82 R CA 0.860 56.948 56.100 -0.020 0.000 0.976 82 R CB -0.090 30.193 30.300 -0.028 0.000 0.870 82 R HN 0.178 nan 8.270 nan 0.000 0.445 83 V N -0.767 119.062 119.914 -0.141 0.000 2.436 83 V HA -0.048 4.071 4.120 -0.001 0.000 0.240 83 V C 1.484 177.372 176.094 -0.344 0.000 1.040 83 V CA 1.205 63.300 62.300 -0.342 0.000 1.052 83 V CB -0.311 31.136 31.823 -0.627 0.000 0.707 83 V HN 0.036 nan 8.190 nan 0.000 0.469 84 F N 0.734 120.740 119.950 0.092 0.000 2.727 84 F HA 0.575 5.101 4.527 -0.001 0.000 0.302 84 F C 1.612 177.427 175.800 0.025 0.000 1.097 84 F CA 0.092 58.136 58.000 0.073 0.000 1.330 84 F CB -0.649 38.421 39.000 0.118 0.000 1.084 84 F HN 0.275 nan 8.300 nan 0.000 0.578 85 G N 1.043 109.931 108.800 0.147 0.000 2.633 85 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.263 85 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.263 85 G C 0.018 174.933 174.900 0.024 0.000 1.310 85 G CA -0.525 44.616 45.100 0.069 0.000 0.914 85 G HN 0.271 nan 8.290 nan 0.000 0.569 86 K N 0.457 120.857 120.400 0.000 0.000 2.118 86 K HA 0.535 4.855 4.320 -0.001 0.000 0.264 86 K C 0.457 177.046 176.600 -0.018 0.000 1.000 86 K CA -0.248 56.021 56.287 -0.031 0.000 0.929 86 K CB 0.944 33.431 32.500 -0.021 0.000 1.021 86 K HN 0.565 nan 8.250 nan 0.000 0.463 87 R N 0.693 121.171 120.500 -0.037 0.000 2.589 87 R HA 0.419 4.758 4.340 -0.001 0.000 0.293 87 R C -0.923 175.365 176.300 -0.021 0.000 0.963 87 R CA -0.914 55.168 56.100 -0.030 0.000 0.905 87 R CB 1.494 31.761 30.300 -0.055 0.000 1.144 87 R HN 0.197 nan 8.270 nan 0.000 0.459 88 V N 4.301 124.205 119.914 -0.017 0.000 2.394 88 V HA 0.350 4.469 4.120 -0.001 0.000 0.282 88 V C -0.069 176.011 176.094 -0.023 0.000 1.031 88 V CA -0.677 61.615 62.300 -0.013 0.000 0.881 88 V CB 1.414 33.231 31.823 -0.009 0.000 0.982 88 V HN 0.557 nan 8.190 nan 0.000 0.451 89 I N 6.035 126.591 120.570 -0.024 0.000 2.377 89 I HA 0.532 4.701 4.170 -0.001 0.000 0.293 89 I C -0.166 175.936 176.117 -0.024 0.000 0.987 89 I CA -0.562 60.722 61.300 -0.027 0.000 1.185 89 I CB 1.624 39.608 38.000 -0.027 0.000 1.341 89 I HN 0.438 nan 8.210 nan 0.000 0.455 90 I N 6.769 127.324 120.570 -0.024 0.000 2.466 90 I HA 0.491 4.661 4.170 -0.001 0.000 0.289 90 I C -0.670 175.434 176.117 -0.020 0.000 1.026 90 I CA -0.481 60.806 61.300 -0.021 0.000 1.078 90 I CB 2.055 40.042 38.000 -0.020 0.000 1.249 90 I HN 0.265 nan 8.210 nan 0.000 0.429 91 L N 5.315 126.528 121.223 -0.018 0.000 2.388 91 L HA 0.982 5.322 4.340 -0.001 0.000 0.264 91 L C 0.303 177.166 176.870 -0.012 0.000 0.998 91 L CA -0.483 54.348 54.840 -0.016 0.000 0.817 91 L CB 2.152 44.202 42.059 -0.015 0.000 1.338 91 L HN 0.864 nan 8.230 nan 0.000 0.414 92 G N 0.684 109.479 108.800 -0.010 0.000 2.291 92 G HA2 0.264 4.224 3.960 -0.001 0.000 0.249 92 G HA3 0.264 4.224 3.960 -0.001 0.000 0.249 92 G C -0.685 174.212 174.900 -0.005 0.000 1.340 92 G CA -0.341 44.755 45.100 -0.006 0.000 1.017 92 G HN 0.867 nan 8.290 nan 0.000 0.470 93 G N 0.002 108.801 108.800 -0.002 0.000 2.442 93 G HA2 0.546 4.505 3.960 -0.001 0.000 0.249 93 G HA3 0.546 4.505 3.960 -0.001 0.000 0.249 93 G C 1.395 176.292 174.900 -0.004 0.000 1.263 93 G CA 0.785 45.885 45.100 -0.001 0.000 0.846 93 G HN 1.758 nan 8.290 nan 0.000 0.555 94 G N 1.689 110.486 108.800 -0.004 0.000 2.553 94 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.218 94 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.218 94 G C 2.054 176.950 174.900 -0.006 0.000 1.195 94 G CA 1.948 47.045 45.100 -0.006 0.000 0.779 94 G HN 1.039 nan 8.290 nan 0.000 0.577 95 A N 0.535 123.352 122.820 -0.004 0.000 1.859 95 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 95 A C 2.519 180.100 177.584 -0.007 0.000 1.198 95 A CA 1.765 53.799 52.037 -0.004 0.000 0.629 95 A CB -0.596 18.403 19.000 -0.002 0.000 0.830 95 A HN 0.384 nan 8.150 nan 0.000 0.446 96 L N -0.678 120.542 121.223 -0.006 0.000 2.093 96 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 96 L C 2.505 179.368 176.870 -0.012 0.000 1.085 96 L CA 0.774 55.608 54.840 -0.010 0.000 0.755 96 L CB -0.508 41.545 42.059 -0.009 0.000 0.904 96 L HN 0.249 nan 8.230 nan 0.000 0.435 97 V N -0.872 119.035 119.914 -0.011 0.000 2.343 97 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 97 V C 2.582 178.669 176.094 -0.013 0.000 1.051 97 V CA 2.091 64.384 62.300 -0.013 0.000 1.036 97 V CB -0.340 31.476 31.823 -0.013 0.000 0.654 97 V HN 0.381 nan 8.190 nan 0.000 0.451 98 S N -0.984 114.709 115.700 -0.011 0.000 2.382 98 S HA -0.213 4.257 4.470 -0.001 0.000 0.228 98 S C 2.011 176.604 174.600 -0.011 0.000 1.027 98 S CA 1.123 59.317 58.200 -0.010 0.000 0.991 98 S CB -0.282 62.913 63.200 -0.009 0.000 0.823 98 S HN 0.550 nan 8.310 nan 0.000 0.469 99 Q N 0.663 120.456 119.800 -0.011 0.000 2.084 99 Q HA -0.021 4.318 4.340 -0.001 0.000 0.202 99 Q C 2.434 178.425 176.000 -0.015 0.000 0.978 99 Q CA 1.009 56.805 55.803 -0.013 0.000 0.844 99 Q CB -0.764 27.966 28.738 -0.014 0.000 0.898 99 Q HN 0.445 nan 8.270 nan 0.000 0.426 100 V N 1.212 121.117 119.914 -0.016 0.000 2.358 100 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 100 V C 2.414 178.498 176.094 -0.016 0.000 1.047 100 V CA 1.614 63.903 62.300 -0.018 0.000 1.035 100 V CB -1.134 30.677 31.823 -0.019 0.000 0.658 100 V HN 0.298 nan 8.190 nan 0.000 0.452 101 A N 0.081 122.893 122.820 -0.013 0.000 1.940 101 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 101 A C 2.198 179.778 177.584 -0.007 0.000 1.176 101 A CA 1.989 54.020 52.037 -0.011 0.000 0.631 101 A CB -0.574 18.419 19.000 -0.011 0.000 0.814 101 A HN 0.511 nan 8.150 nan 0.000 0.446 102 I N -0.449 120.117 120.570 -0.008 0.000 2.163 102 I HA -0.249 3.921 4.170 -0.001 0.000 0.243 102 I C 2.710 178.824 176.117 -0.005 0.000 1.085 102 I CA 1.312 62.609 61.300 -0.005 0.000 1.347 102 I CB -0.645 37.350 38.000 -0.007 0.000 1.044 102 I HN 0.415 nan 8.210 nan 0.000 0.408 103 G N 0.178 108.972 108.800 -0.010 0.000 2.404 103 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.215 103 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.215 103 G C 1.849 176.745 174.900 -0.007 0.000 1.174 103 G CA 0.784 45.877 45.100 -0.012 0.000 0.780 103 G HN 0.493 nan 8.290 nan 0.000 0.537 104 A N 0.771 123.585 122.820 -0.009 0.000 1.873 104 A HA 0.080 4.399 4.320 -0.001 0.000 0.215 104 A C 2.400 179.989 177.584 0.007 0.000 1.186 104 A CA 1.244 53.278 52.037 -0.006 0.000 0.616 104 A CB -0.366 18.628 19.000 -0.010 0.000 0.823 104 A HN 0.362 nan 8.150 nan 0.000 0.442 105 I N -0.327 120.248 120.570 0.008 0.000 2.286 105 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 105 I C 2.875 179.008 176.117 0.027 0.000 1.115 105 I CA 1.492 62.802 61.300 0.017 0.000 1.392 105 I CB -0.231 37.776 38.000 0.012 0.000 1.065 105 I HN 0.471 nan 8.210 nan 0.000 0.418 106 S N 0.722 116.435 115.700 0.022 0.000 2.356 106 S HA -0.265 4.204 4.470 -0.001 0.000 0.223 106 S C 2.033 176.664 174.600 0.051 0.000 1.032 106 S CA 1.947 60.163 58.200 0.027 0.000 1.005 106 S CB -0.191 63.019 63.200 0.016 0.000 0.867 106 S HN 0.409 nan 8.310 nan 0.000 0.449 107 E N 1.183 121.418 120.200 0.059 0.000 2.106 107 E HA 0.065 4.414 4.350 -0.001 0.000 0.192 107 E C 2.033 178.753 176.600 0.199 0.000 0.984 107 E CA 1.388 57.863 56.400 0.124 0.000 0.806 107 E CB -0.736 29.003 29.700 0.065 0.000 0.750 107 E HN 0.579 nan 8.360 nan 0.000 0.458 108 A N 0.521 123.400 122.820 0.098 0.000 1.969 108 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 108 A C 2.049 179.702 177.584 0.116 0.000 1.169 108 A CA 1.801 53.896 52.037 0.097 0.000 0.635 108 A CB -0.737 18.292 19.000 0.048 0.000 0.810 108 A HN 0.354 nan 8.150 nan 0.000 0.445 109 D N -0.625 119.826 120.400 0.084 0.000 2.144 109 D HA -0.160 4.479 4.640 -0.001 0.000 0.199 109 D C 2.087 178.418 176.300 0.052 0.000 0.984 109 D CA 1.284 55.320 54.000 0.059 0.000 0.834 109 D CB -0.156 40.668 40.800 0.040 0.000 0.955 109 D HN 0.460 nan 8.370 nan 0.000 0.465 110 R N -1.137 119.397 120.500 0.057 0.000 2.075 110 R HA -0.043 4.297 4.340 -0.001 0.000 0.226 110 R C 2.355 178.619 176.300 -0.061 0.000 1.114 110 R CA 0.834 56.923 56.100 -0.018 0.000 0.972 110 R CB -0.093 30.170 30.300 -0.061 0.000 0.869 110 R HN 0.385 nan 8.270 nan 0.000 0.437 111 H N -0.150 118.926 119.070 0.009 0.000 2.423 111 H HA -0.008 4.548 4.556 -0.001 0.000 0.297 111 H C 1.338 176.673 175.328 0.011 0.000 1.075 111 H CA 1.072 57.126 56.048 0.011 0.000 1.342 111 H CB 0.153 29.924 29.762 0.015 0.000 1.395 111 H HN 0.236 nan 8.280 nan 0.000 0.530 112 N N 1.024 119.798 118.700 0.123 0.000 2.459 112 N HA -0.091 4.649 4.740 -0.001 0.000 0.181 112 N C 2.026 177.559 175.510 0.038 0.000 1.046 112 N CA 0.096 53.190 53.050 0.073 0.000 0.904 112 N CB -0.318 38.209 38.487 0.067 0.000 0.964 112 N HN 0.202 nan 8.380 nan 0.000 0.444 113 L N 0.716 121.953 121.223 0.022 0.000 1.978 113 L HA -0.134 4.206 4.340 -0.001 0.000 0.218 113 L C 0.084 176.955 176.870 0.002 0.000 1.075 113 L CA 1.875 56.717 54.840 0.005 0.000 0.767 113 L CB -0.007 42.044 42.059 -0.012 0.000 0.890 113 L HN 0.056 nan 8.230 nan 0.000 0.434 114 R N -1.041 119.459 120.500 -0.000 0.000 2.483 114 R HA 0.547 4.887 4.340 -0.001 0.000 0.303 114 R C -0.164 176.142 176.300 0.009 0.000 0.987 114 R CA 0.049 56.149 56.100 0.000 0.000 0.881 114 R CB 1.350 31.645 30.300 -0.008 0.000 1.177 114 R HN 0.507 nan 8.270 nan 0.000 0.451 115 G N 2.044 110.851 108.800 0.011 0.000 2.337 115 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.197 115 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.197 115 G C -0.836 174.077 174.900 0.022 0.000 1.238 115 G CA -0.941 44.170 45.100 0.017 0.000 1.119 115 G HN 0.506 nan 8.290 nan 0.000 0.514 116 E N 0.392 120.610 120.200 0.029 0.000 2.428 116 E HA 0.385 4.735 4.350 -0.001 0.000 0.257 116 E C 0.305 176.928 176.600 0.039 0.000 1.197 116 E CA -0.011 56.406 56.400 0.028 0.000 0.974 116 E CB 0.348 30.064 29.700 0.026 0.000 0.976 116 E HN 0.370 nan 8.360 nan 0.000 0.463 117 R N 0.694 121.215 120.500 0.035 0.000 2.732 117 R HA 0.605 4.945 4.340 -0.001 0.000 0.278 117 R C -0.332 175.998 176.300 0.049 0.000 0.976 117 R CA -0.732 55.396 56.100 0.048 0.000 0.963 117 R CB 1.095 31.423 30.300 0.046 0.000 1.150 117 R HN 0.459 nan 8.270 nan 0.000 0.478 118 I N 0.709 121.313 120.570 0.057 0.000 2.607 118 I HA 0.208 4.377 4.170 -0.001 0.000 0.290 118 I C -0.215 175.935 176.117 0.054 0.000 1.129 118 I CA -0.504 60.819 61.300 0.039 0.000 1.042 118 I CB 2.412 40.417 38.000 0.008 0.000 1.242 118 I HN 0.645 nan 8.210 nan 0.000 0.421 119 S N 4.685 120.414 115.700 0.047 0.000 2.648 119 S HA 0.821 5.290 4.470 -0.001 0.000 0.305 119 S C -0.812 173.792 174.600 0.006 0.000 1.094 119 S CA -0.810 57.416 58.200 0.042 0.000 0.983 119 S CB 2.432 65.667 63.200 0.058 0.000 1.101 119 S HN 0.264 nan 8.310 nan 0.000 0.514 120 V N 1.959 121.871 119.914 -0.004 0.000 2.376 120 V HA 0.459 4.578 4.120 -0.001 0.000 0.287 120 V C -1.299 174.776 176.094 -0.032 0.000 1.015 120 V CA -0.638 61.653 62.300 -0.016 0.000 0.834 120 V CB 1.201 33.020 31.823 -0.008 0.000 1.001 120 V HN 0.874 nan 8.190 nan 0.000 0.428 121 D N 2.913 123.288 120.400 -0.042 0.000 2.256 121 D HA 0.722 5.361 4.640 -0.001 0.000 0.246 121 D C 0.166 176.440 176.300 -0.043 0.000 1.042 121 D CA -0.053 53.914 54.000 -0.054 0.000 0.841 121 D CB 2.417 43.172 40.800 -0.073 0.000 1.223 121 D HN 0.702 nan 8.370 nan 0.000 0.470 122 T N -1.588 112.941 114.554 -0.042 0.000 2.883 122 T HA 0.777 5.126 4.350 -0.001 0.000 0.296 122 T C -0.584 174.095 174.700 -0.034 0.000 1.117 122 T CA -0.961 61.119 62.100 -0.033 0.000 1.006 122 T CB 1.790 70.642 68.868 -0.027 0.000 1.191 122 T HN 0.334 nan 8.240 nan 0.000 0.508 123 M N 2.623 122.206 119.600 -0.028 0.000 2.265 123 M HA 0.385 4.865 4.480 -0.001 0.000 0.262 123 M C -3.014 173.274 176.300 -0.020 0.000 1.026 123 M CA -1.559 53.725 55.300 -0.026 0.000 0.987 123 M CB 2.527 35.110 32.600 -0.028 0.000 1.937 123 M HN 0.495 nan 8.290 nan 0.000 0.481 124 P HA 0.301 nan 4.420 nan 0.000 0.282 124 P C -1.494 175.799 177.300 -0.012 0.000 1.262 124 P CA -0.260 62.833 63.100 -0.013 0.000 0.773 124 P CB 1.541 33.234 31.700 -0.012 0.000 0.879 125 V N 5.034 124.942 119.914 -0.009 0.000 2.891 125 V HA 0.530 4.649 4.120 -0.001 0.000 0.304 125 V C -0.891 175.200 176.094 -0.005 0.000 1.171 125 V CA -0.676 61.619 62.300 -0.008 0.000 0.943 125 V CB 2.258 34.075 31.823 -0.010 0.000 1.037 125 V HN 0.467 nan 8.190 nan 0.000 0.427 126 V N 2.715 122.628 119.914 -0.003 0.000 3.074 126 V HA 1.140 5.259 4.120 -0.001 0.000 0.314 126 V C 0.159 176.252 176.094 -0.000 0.000 1.117 126 V CA -0.345 61.955 62.300 0.000 0.000 1.014 126 V CB 1.245 33.069 31.823 0.002 0.000 1.057 126 V HN 2.681 nan 8.190 nan 0.000 0.438 127 G N 0.808 109.609 108.800 0.002 0.000 3.069 127 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.686 127 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.686 127 G C -0.021 174.880 174.900 0.002 0.000 1.161 127 G CA 0.274 45.374 45.100 0.001 0.000 0.804 127 G HN 1.411 nan 8.290 nan 0.000 0.608 128 E N 0.583 120.785 120.200 0.002 0.000 2.049 128 E HA -0.192 4.157 4.350 -0.001 0.000 0.198 128 E C 2.016 178.617 176.600 0.001 0.000 1.007 128 E CA 1.956 58.358 56.400 0.003 0.000 0.809 128 E CB 0.001 29.703 29.700 0.003 0.000 0.749 128 E HN 0.755 nan 8.360 nan 0.000 0.450 129 E N -0.231 119.968 120.200 -0.000 0.000 2.107 129 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 129 E C 2.081 178.680 176.600 -0.002 0.000 0.982 129 E CA 1.029 57.429 56.400 -0.001 0.000 0.809 129 E CB 0.027 29.726 29.700 -0.002 0.000 0.756 129 E HN 0.251 nan 8.360 nan 0.000 0.459 130 E N 0.987 121.186 120.200 -0.003 0.000 2.051 130 E HA -0.153 4.196 4.350 -0.001 0.000 0.192 130 E C 1.996 178.593 176.600 -0.005 0.000 0.991 130 E CA 0.908 57.305 56.400 -0.004 0.000 0.799 130 E CB -0.160 29.538 29.700 -0.005 0.000 0.748 130 E HN 0.261 nan 8.360 nan 0.000 0.449 131 I N 0.540 121.108 120.570 -0.003 0.000 2.202 131 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 131 I C 2.316 178.431 176.117 -0.004 0.000 1.091 131 I CA 1.034 62.332 61.300 -0.004 0.000 1.368 131 I CB -0.392 37.608 38.000 -0.001 0.000 1.058 131 I HN 0.090 nan 8.210 nan 0.000 0.410 132 A N 0.421 123.240 122.820 -0.002 0.000 1.908 132 A HA -0.295 4.024 4.320 -0.001 0.000 0.218 132 A C 2.328 179.910 177.584 -0.003 0.000 1.181 132 A CA 2.152 54.188 52.037 -0.002 0.000 0.627 132 A CB -0.715 18.284 19.000 -0.000 0.000 0.818 132 A HN 0.534 nan 8.150 nan 0.000 0.445 133 E N -0.251 119.946 120.200 -0.004 0.000 2.110 133 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 133 E C 2.090 178.686 176.600 -0.006 0.000 0.988 133 E CA 0.999 57.397 56.400 -0.004 0.000 0.804 133 E CB -0.248 29.449 29.700 -0.005 0.000 0.745 133 E HN 0.546 nan 8.360 nan 0.000 0.458 134 A N 0.465 123.281 122.820 -0.007 0.000 1.898 134 A HA -0.097 4.223 4.320 -0.001 0.000 0.216 134 A C 2.384 179.963 177.584 -0.009 0.000 1.181 134 A CA 1.221 53.252 52.037 -0.010 0.000 0.620 134 A CB -0.568 18.425 19.000 -0.012 0.000 0.819 134 A HN 0.217 nan 8.150 nan 0.000 0.442 135 V N 0.459 120.369 119.914 -0.007 0.000 2.295 135 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 135 V C 2.557 178.648 176.094 -0.005 0.000 1.049 135 V CA 2.426 64.722 62.300 -0.007 0.000 1.024 135 V CB -0.667 31.153 31.823 -0.006 0.000 0.648 135 V HN 0.708 nan 8.190 nan 0.000 0.447 136 K N 0.487 120.885 120.400 -0.003 0.000 2.063 136 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 136 K C 2.032 178.632 176.600 0.001 0.000 1.048 136 K CA 1.779 58.066 56.287 -0.000 0.000 0.928 136 K CB -0.362 32.138 32.500 -0.000 0.000 0.713 136 K HN 0.439 nan 8.250 nan 0.000 0.442 137 A N 0.583 123.402 122.820 -0.001 0.000 2.172 137 A HA -0.036 4.284 4.320 -0.001 0.000 0.216 137 A C 1.995 179.579 177.584 0.001 0.000 1.154 137 A CA 0.993 53.029 52.037 -0.001 0.000 0.701 137 A CB -0.273 18.724 19.000 -0.006 0.000 0.789 137 A HN 0.195 nan 8.150 nan 0.000 0.465 138 V N 0.890 120.803 119.914 -0.002 0.000 2.626 138 V HA -0.203 3.917 4.120 -0.001 0.000 0.252 138 V C 2.743 178.842 176.094 0.008 0.000 1.067 138 V CA 2.053 64.352 62.300 -0.002 0.000 1.081 138 V CB -0.712 31.107 31.823 -0.007 0.000 0.686 138 V HN 0.820 nan 8.190 nan 0.000 0.468 139 S N 1.654 117.361 115.700 0.011 0.000 2.547 139 S HA -0.148 4.321 4.470 -0.001 0.000 0.235 139 S C 1.541 176.161 174.600 0.033 0.000 0.980 139 S CA 0.816 59.029 58.200 0.021 0.000 0.941 139 S CB -0.390 62.821 63.200 0.018 0.000 0.763 139 S HN 0.844 nan 8.310 nan 0.000 0.532 140 R N 0.358 120.877 120.500 0.032 0.000 2.577 140 R HA 0.469 4.808 4.340 -0.001 0.000 0.344 140 R C -0.475 175.861 176.300 0.060 0.000 1.037 140 R CA -0.370 55.758 56.100 0.047 0.000 1.102 140 R CB -0.202 30.118 30.300 0.034 0.000 1.313 140 R HN 0.300 nan 8.270 nan 0.000 0.561 141 L N 2.535 123.788 121.223 0.049 0.000 2.257 141 L HA 0.272 4.612 4.340 -0.001 0.000 0.290 141 L C -0.033 176.889 176.870 0.085 0.000 1.044 141 L CA -1.102 53.767 54.840 0.047 0.000 0.810 141 L CB 0.700 42.761 42.059 0.003 0.000 1.193 141 L HN 0.210 nan 8.230 nan 0.000 0.425 142 H N 4.951 124.024 119.070 0.006 0.000 3.034 142 H HA 0.036 4.592 4.556 -0.001 0.000 0.324 142 H C 0.640 175.935 175.328 -0.056 0.000 1.015 142 H CA 0.503 56.552 56.048 0.002 0.000 1.429 142 H CB 0.336 30.096 29.762 -0.003 0.000 1.429 142 H HN 0.533 nan 8.280 nan 0.000 0.585 143 R N 0.696 120.962 120.500 -0.390 0.000 3.994 143 R HA -0.199 4.140 4.340 -0.001 0.000 0.403 143 R C -0.195 176.022 176.300 -0.138 0.000 1.126 143 R CA 0.747 56.646 56.100 -0.335 0.000 1.143 143 R CB -1.917 28.108 30.300 -0.458 0.000 1.695 143 R HN 0.639 nan 8.270 nan 0.000 0.555 144 A N 1.280 124.053 122.820 -0.077 0.000 2.450 144 A HA 0.261 4.580 4.320 -0.001 0.000 0.255 144 A C 0.960 178.533 177.584 -0.018 0.000 1.096 144 A CA 0.001 52.014 52.037 -0.040 0.000 0.778 144 A CB 0.294 19.280 19.000 -0.023 0.000 1.031 144 A HN 0.357 nan 8.150 nan 0.000 0.494 145 E N 1.132 121.329 120.200 -0.005 0.000 2.467 145 E HA 0.204 4.553 4.350 -0.001 0.000 0.213 145 E C -0.783 175.829 176.600 0.020 0.000 0.823 145 E CA 0.311 56.724 56.400 0.022 0.000 1.233 145 E CB 1.018 30.746 29.700 0.045 0.000 1.233 145 E HN 0.429 nan 8.360 nan 0.000 0.585 146 V N 2.211 122.128 119.914 0.004 0.000 2.760 146 V HA 0.333 4.453 4.120 -0.001 0.000 0.309 146 V C -1.274 174.805 176.094 -0.025 0.000 1.077 146 V CA -0.939 61.347 62.300 -0.023 0.000 0.910 146 V CB 2.510 34.322 31.823 -0.018 0.000 1.008 146 V HN 0.078 nan 8.190 nan 0.000 0.424 147 L N 5.651 126.854 121.223 -0.034 0.000 2.341 147 L HA 0.834 5.173 4.340 -0.001 0.000 0.278 147 L C -0.846 176.007 176.870 -0.029 0.000 1.005 147 L CA -0.117 54.706 54.840 -0.027 0.000 0.818 147 L CB 1.961 44.005 42.059 -0.024 0.000 1.259 147 L HN 0.434 nan 8.230 nan 0.000 0.418 148 V N 6.393 126.292 119.914 -0.024 0.000 2.409 148 V HA 0.435 4.554 4.120 -0.001 0.000 0.291 148 V C -0.094 175.988 176.094 -0.020 0.000 1.020 148 V CA -0.527 61.759 62.300 -0.023 0.000 0.848 148 V CB 1.481 33.291 31.823 -0.021 0.000 0.990 148 V HN 0.628 nan 8.190 nan 0.000 0.430 149 L N 4.550 125.761 121.223 -0.019 0.000 2.264 149 L HA 0.769 5.108 4.340 -0.001 0.000 0.289 149 L C 0.343 177.204 176.870 -0.015 0.000 1.044 149 L CA -0.277 54.554 54.840 -0.015 0.000 0.807 149 L CB 1.484 43.536 42.059 -0.012 0.000 1.192 149 L HN 0.751 nan 8.230 nan 0.000 0.425 150 A N 3.229 126.042 122.820 -0.013 0.000 2.323 150 A HA 0.847 5.166 4.320 -0.001 0.000 0.305 150 A C -0.069 177.511 177.584 -0.007 0.000 1.275 150 A CA -0.188 51.842 52.037 -0.013 0.000 0.804 150 A CB 1.035 20.026 19.000 -0.014 0.000 1.152 150 A HN 0.781 nan 8.150 nan 0.000 0.487 151 G N -0.069 108.729 108.800 -0.004 0.000 2.600 151 G HA2 0.504 4.463 3.960 -0.001 0.000 0.293 151 G HA3 0.504 4.463 3.960 -0.001 0.000 0.293 151 G C 0.419 175.328 174.900 0.014 0.000 1.408 151 G CA 0.245 45.350 45.100 0.008 0.000 0.782 151 G HN 1.033 nan 8.290 nan 0.000 0.482 152 G N -1.192 107.632 108.800 0.040 0.000 2.539 152 G HA2 0.416 4.375 3.960 -0.001 0.000 0.215 152 G HA3 0.416 4.375 3.960 -0.001 0.000 0.215 152 G C 0.439 175.422 174.900 0.139 0.000 1.141 152 G CA 0.807 45.952 45.100 0.073 0.000 0.806 152 G HN 0.960 nan 8.290 nan 0.000 0.533 153 I N -0.328 120.314 120.570 0.120 0.000 2.685 153 I HA 0.571 4.740 4.170 -0.001 0.000 0.289 153 I C -1.857 174.307 176.117 0.079 0.000 1.292 153 I CA -0.919 60.470 61.300 0.147 0.000 1.050 153 I CB 1.763 39.869 38.000 0.177 0.000 1.301 153 I HN -0.082 nan 8.210 nan 0.000 0.425 154 M N 6.406 126.047 119.600 0.067 0.000 2.371 154 M HA 0.719 5.198 4.480 -0.001 0.000 0.287 154 M C -0.400 175.922 176.300 0.037 0.000 1.149 154 M CA -0.442 54.882 55.300 0.040 0.000 0.929 154 M CB 2.346 34.960 32.600 0.024 0.000 1.683 154 M HN 0.765 nan 8.290 nan 0.000 0.470 155 G N 0.312 109.128 108.800 0.027 0.000 2.510 155 G HA2 0.675 4.634 3.960 -0.001 0.000 0.277 155 G HA3 0.675 4.634 3.960 -0.001 0.000 0.277 155 G C -0.129 174.780 174.900 0.014 0.000 1.223 155 G CA 0.292 45.406 45.100 0.023 0.000 0.887 155 G HN 1.153 nan 8.290 nan 0.000 0.485 156 G N 0.248 109.055 108.800 0.012 0.000 2.622 156 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.307 156 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.307 156 G C 1.269 176.172 174.900 0.006 0.000 1.226 156 G CA 1.355 46.460 45.100 0.008 0.000 0.997 156 G HN 1.022 nan 8.290 nan 0.000 0.551 157 K N 0.257 120.660 120.400 0.004 0.000 2.152 157 K HA 0.011 4.330 4.320 -0.001 0.000 0.206 157 K C 2.633 179.235 176.600 0.003 0.000 1.048 157 K CA 1.620 57.909 56.287 0.003 0.000 0.933 157 K CB -0.194 32.307 32.500 0.002 0.000 0.721 157 K HN 0.537 nan 8.250 nan 0.000 0.447 158 I N 0.852 121.424 120.570 0.004 0.000 2.226 158 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 158 I C 2.170 178.289 176.117 0.003 0.000 1.100 158 I CA 1.285 62.587 61.300 0.003 0.000 1.374 158 I CB -0.680 37.323 38.000 0.005 0.000 1.057 158 I HN 0.139 nan 8.210 nan 0.000 0.413 159 T N 0.310 114.867 114.554 0.005 0.000 2.720 159 T HA -0.157 4.193 4.350 -0.001 0.000 0.268 159 T C 1.818 176.519 174.700 0.002 0.000 1.037 159 T CA 1.283 63.386 62.100 0.004 0.000 1.144 159 T CB -0.190 68.682 68.868 0.007 0.000 0.864 159 T HN 0.309 nan 8.240 nan 0.000 0.444 160 E N 1.120 121.322 120.200 0.003 0.000 2.072 160 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 160 E C 2.386 178.987 176.600 0.001 0.000 0.985 160 E CA 0.846 57.247 56.400 0.002 0.000 0.801 160 E CB -0.243 29.459 29.700 0.002 0.000 0.750 160 E HN 0.483 nan 8.360 nan 0.000 0.452 161 E N 0.582 120.782 120.200 0.001 0.000 2.204 161 E HA -0.072 4.277 4.350 -0.001 0.000 0.194 161 E C 2.305 178.904 176.600 -0.001 0.000 0.989 161 E CA 0.301 56.701 56.400 -0.000 0.000 0.824 161 E CB -0.180 29.519 29.700 -0.001 0.000 0.756 161 E HN 0.077 nan 8.360 nan 0.000 0.477 162 V N 1.591 121.504 119.914 -0.002 0.000 2.358 162 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 162 V C 2.198 178.289 176.094 -0.005 0.000 1.047 162 V CA 1.761 64.058 62.300 -0.005 0.000 1.035 162 V CB -0.324 31.495 31.823 -0.006 0.000 0.658 162 V HN 0.224 nan 8.190 nan 0.000 0.452 163 K N 0.124 120.522 120.400 -0.003 0.000 2.057 163 K HA -0.224 4.096 4.320 -0.001 0.000 0.207 163 K C 2.231 178.831 176.600 -0.001 0.000 1.049 163 K CA 1.511 57.797 56.287 -0.002 0.000 0.931 163 K CB -0.208 32.292 32.500 -0.001 0.000 0.714 163 K HN 0.208 nan 8.250 nan 0.000 0.440 164 K N 1.544 121.944 120.400 0.000 0.000 2.057 164 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 164 K C 1.911 178.512 176.600 0.002 0.000 1.050 164 K CA 0.908 57.196 56.287 0.002 0.000 0.935 164 K CB -0.433 32.069 32.500 0.003 0.000 0.715 164 K HN 0.008 nan 8.250 nan 0.000 0.439 165 L N 1.257 122.480 121.223 0.000 0.000 2.042 165 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 165 L C 1.974 178.843 176.870 -0.001 0.000 1.076 165 L CA 1.724 56.564 54.840 -0.000 0.000 0.749 165 L CB -0.381 41.676 42.059 -0.003 0.000 0.893 165 L HN 0.144 nan 8.230 nan 0.000 0.432 166 R N -0.528 119.970 120.500 -0.005 0.000 2.152 166 R HA -0.130 4.209 4.340 -0.001 0.000 0.232 166 R C 2.085 178.384 176.300 -0.001 0.000 1.117 166 R CA 1.218 57.314 56.100 -0.007 0.000 0.981 166 R CB -0.295 29.999 30.300 -0.011 0.000 0.870 166 R HN 0.412 nan 8.270 nan 0.000 0.451 167 K N 0.414 120.815 120.400 0.002 0.000 2.362 167 K HA -0.056 4.264 4.320 -0.001 0.000 0.200 167 K C 1.968 178.573 176.600 0.009 0.000 1.046 167 K CA 1.400 57.690 56.287 0.005 0.000 0.952 167 K CB 0.069 32.572 32.500 0.005 0.000 0.753 167 K HN 0.170 nan 8.250 nan 0.000 0.466 168 S N -0.716 114.989 115.700 0.009 0.000 2.562 168 S HA 0.071 4.541 4.470 -0.001 0.000 0.221 168 S C 1.389 175.999 174.600 0.017 0.000 0.975 168 S CA 0.627 58.836 58.200 0.015 0.000 0.918 168 S CB 0.295 63.504 63.200 0.016 0.000 0.772 168 S HN 0.421 nan 8.310 nan 0.000 0.531 169 G N 0.670 109.478 108.800 0.012 0.000 2.179 169 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.220 169 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.220 169 G C -0.044 174.864 174.900 0.014 0.000 0.990 169 G CA -0.063 45.047 45.100 0.016 0.000 0.646 169 G HN 0.458 nan 8.290 nan 0.000 0.517 170 I N 1.321 121.894 120.570 0.005 0.000 2.496 170 I HA 0.386 4.556 4.170 -0.001 0.000 0.285 170 I C 0.959 177.060 176.117 -0.027 0.000 1.080 170 I CA -0.473 60.824 61.300 -0.004 0.000 1.404 170 I CB 0.988 38.984 38.000 -0.006 0.000 1.403 170 I HN 0.029 nan 8.210 nan 0.000 0.539 171 R N 4.127 124.593 120.500 -0.057 0.000 2.410 171 R HA 0.500 4.840 4.340 -0.001 0.000 0.288 171 R C -0.839 175.403 176.300 -0.096 0.000 1.051 171 R CA -0.352 55.678 56.100 -0.116 0.000 1.021 171 R CB 1.002 31.130 30.300 -0.288 0.000 1.032 171 R HN 0.354 nan 8.270 nan 0.000 0.481 172 V N 5.138 125.005 119.914 -0.079 0.000 2.487 172 V HA 0.471 4.591 4.120 -0.001 0.000 0.298 172 V C -0.060 176.003 176.094 -0.051 0.000 1.028 172 V CA -0.684 61.583 62.300 -0.055 0.000 0.860 172 V CB 1.740 33.542 31.823 -0.035 0.000 0.991 172 V HN 0.600 nan 8.190 nan 0.000 0.427 173 I N 3.435 123.979 120.570 -0.043 0.000 2.404 173 I HA 0.513 4.683 4.170 -0.001 0.000 0.293 173 I C 0.142 176.244 176.117 -0.024 0.000 0.992 173 I CA -0.055 61.227 61.300 -0.030 0.000 1.149 173 I CB 1.976 39.962 38.000 -0.023 0.000 1.315 173 I HN 0.632 nan 8.210 nan 0.000 0.446 174 S N 6.512 122.199 115.700 -0.022 0.000 2.503 174 S HA 0.663 5.133 4.470 -0.001 0.000 0.301 174 S C -0.402 174.182 174.600 -0.028 0.000 1.087 174 S CA -0.679 57.508 58.200 -0.023 0.000 1.042 174 S CB 0.964 64.151 63.200 -0.021 0.000 1.043 174 S HN 0.437 nan 8.310 nan 0.000 0.489 175 L N 2.603 123.807 121.223 -0.032 0.000 2.475 175 L HA 0.352 4.691 4.340 -0.001 0.000 0.253 175 L C 0.578 177.413 176.870 -0.058 0.000 1.198 175 L CA -0.662 54.153 54.840 -0.042 0.000 0.814 175 L CB 0.735 42.769 42.059 -0.041 0.000 1.134 175 L HN 0.612 nan 8.230 nan 0.000 0.478 176 S N 2.878 118.532 115.700 -0.076 0.000 2.700 176 S HA 0.303 4.772 4.470 -0.001 0.000 0.321 176 S C -0.006 174.492 174.600 -0.170 0.000 1.161 176 S CA -0.361 57.773 58.200 -0.111 0.000 1.078 176 S CB -0.420 62.713 63.200 -0.111 0.000 1.302 176 S HN 0.423 nan 8.310 nan 0.000 0.540 177 M N 0.522 120.026 119.600 -0.161 0.000 2.861 177 M HA 0.748 5.227 4.480 -0.001 0.000 0.294 177 M C -1.019 175.134 176.300 -0.245 0.000 1.185 177 M CA -0.899 54.282 55.300 -0.198 0.000 0.809 177 M CB 0.706 33.271 32.600 -0.058 0.000 1.722 177 M HN 0.136 nan 8.290 nan 0.000 0.496 178 F N 0.411 120.359 119.950 -0.004 0.000 2.370 178 F HA 0.769 5.295 4.527 -0.001 0.000 0.319 178 F C 1.080 176.878 175.800 -0.004 0.000 1.129 178 F CA 0.796 58.794 58.000 -0.003 0.000 1.109 178 F CB 1.235 40.233 39.000 -0.003 0.000 1.262 178 F HN 0.952 nan 8.300 nan 0.000 0.534 179 G N 0.323 109.259 108.800 0.226 0.000 2.603 179 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.686 179 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.686 179 G C 0.276 175.218 174.900 0.070 0.000 1.286 179 G CA -0.375 44.794 45.100 0.114 0.000 0.871 179 G HN 1.077 nan 8.290 nan 0.000 0.568 180 S N -1.181 114.546 115.700 0.046 0.000 2.562 180 S HA 0.160 4.629 4.470 -0.001 0.000 0.221 180 S C 2.254 176.865 174.600 0.019 0.000 0.975 180 S CA 1.464 59.682 58.200 0.029 0.000 0.918 180 S CB 0.546 63.759 63.200 0.022 0.000 0.772 180 S HN 1.306 nan 8.310 nan 0.000 0.531 181 V N 3.285 123.210 119.914 0.019 0.000 2.287 181 V HA -0.090 4.029 4.120 -0.001 0.000 0.248 181 V C -0.467 175.627 176.094 0.001 0.000 1.053 181 V CA 1.977 64.282 62.300 0.008 0.000 1.027 181 V CB -1.470 30.358 31.823 0.008 0.000 0.646 181 V HN 0.382 nan 8.190 nan 0.000 0.447 182 P HA -0.116 nan 4.420 nan 0.000 0.218 182 P C 1.096 178.392 177.300 -0.007 0.000 1.148 182 P CA 1.357 64.451 63.100 -0.011 0.000 0.822 182 P CB -0.083 31.604 31.700 -0.021 0.000 0.784 183 D N -0.980 119.420 120.400 -0.000 0.000 2.219 183 D HA -0.089 4.551 4.640 -0.001 0.000 0.205 183 D C 1.609 177.909 176.300 -0.001 0.000 0.970 183 D CA 1.277 55.278 54.000 0.001 0.000 0.851 183 D CB -0.163 40.641 40.800 0.007 0.000 0.943 183 D HN 0.208 nan 8.370 nan 0.000 0.488 184 V N -2.566 117.347 119.914 -0.002 0.000 3.578 184 V HA 0.527 4.646 4.120 -0.001 0.000 0.290 184 V C 0.787 176.876 176.094 -0.009 0.000 1.376 184 V CA -0.371 61.926 62.300 -0.004 0.000 1.083 184 V CB -0.241 31.580 31.823 -0.002 0.000 0.911 184 V HN 0.001 nan 8.190 nan 0.000 0.433 185 A N 0.571 123.385 122.820 -0.011 0.000 2.304 185 A HA 0.375 4.695 4.320 -0.001 0.000 0.271 185 A C 1.071 178.644 177.584 -0.019 0.000 1.091 185 A CA 0.227 52.254 52.037 -0.017 0.000 0.812 185 A CB 0.225 19.215 19.000 -0.017 0.000 1.056 185 A HN 0.364 nan 8.150 nan 0.000 0.489 186 D N -0.571 119.812 120.400 -0.029 0.000 2.117 186 D HA 0.017 4.656 4.640 -0.001 0.000 0.198 186 D C 0.131 176.419 176.300 -0.020 0.000 0.982 186 D CA 1.675 55.655 54.000 -0.033 0.000 0.828 186 D CB 0.152 40.916 40.800 -0.060 0.000 0.967 186 D HN 0.228 nan 8.370 nan 0.000 0.464 187 V N 0.577 120.483 119.914 -0.014 0.000 2.971 187 V HA 0.280 4.400 4.120 -0.001 0.000 0.309 187 V C -0.410 175.684 176.094 0.001 0.000 1.130 187 V CA -0.849 61.456 62.300 0.007 0.000 0.964 187 V CB 3.028 34.876 31.823 0.041 0.000 1.029 187 V HN -0.280 nan 8.190 nan 0.000 0.427 188 V N 5.096 125.010 119.914 0.001 0.000 2.378 188 V HA 0.543 4.662 4.120 -0.001 0.000 0.288 188 V C -0.608 175.480 176.094 -0.011 0.000 1.016 188 V CA -0.428 61.865 62.300 -0.012 0.000 0.840 188 V CB 1.570 33.382 31.823 -0.020 0.000 0.994 188 V HN 0.578 nan 8.190 nan 0.000 0.431 189 I N 3.339 123.898 120.570 -0.018 0.000 2.433 189 I HA 0.371 4.540 4.170 -0.001 0.000 0.292 189 I C 1.256 177.351 176.117 -0.035 0.000 1.001 189 I CA 0.081 61.367 61.300 -0.023 0.000 1.119 189 I CB 1.785 39.770 38.000 -0.024 0.000 1.289 189 I HN 0.630 nan 8.210 nan 0.000 0.438 190 S N 3.778 119.456 115.700 -0.038 0.000 2.345 190 S HA -0.117 4.352 4.470 -0.001 0.000 0.219 190 S C 0.623 175.198 174.600 -0.042 0.000 1.031 190 S CA 0.869 59.042 58.200 -0.045 0.000 0.984 190 S CB -0.044 63.129 63.200 -0.044 0.000 0.874 190 S HN 0.746 nan 8.310 nan 0.000 0.451 191 D N 1.462 121.840 120.400 -0.037 0.000 2.343 191 D HA 0.230 4.869 4.640 -0.001 0.000 0.255 191 D C -1.201 175.079 176.300 -0.034 0.000 1.187 191 D CA -2.084 51.895 54.000 -0.034 0.000 0.875 191 D CB 1.490 42.271 40.800 -0.033 0.000 1.136 191 D HN 0.124 nan 8.370 nan 0.000 0.469 192 P HA -0.150 nan 4.420 nan 0.000 0.217 192 P C 1.395 178.678 177.300 -0.028 0.000 1.151 192 P CA 0.520 63.603 63.100 -0.028 0.000 0.828 192 P CB 0.311 31.997 31.700 -0.024 0.000 0.788 193 V N 0.348 120.245 119.914 -0.027 0.000 2.358 193 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 193 V C 2.890 178.963 176.094 -0.036 0.000 1.047 193 V CA 1.895 64.179 62.300 -0.027 0.000 1.035 193 V CB -1.071 30.738 31.823 -0.023 0.000 0.658 193 V HN 0.051 nan 8.190 nan 0.000 0.452 194 M N 0.094 119.668 119.600 -0.043 0.000 2.117 194 M HA -0.145 4.335 4.480 -0.001 0.000 0.262 194 M C 2.203 178.461 176.300 -0.070 0.000 1.065 194 M CA 2.090 57.353 55.300 -0.061 0.000 1.114 194 M CB -0.295 32.267 32.600 -0.064 0.000 1.361 194 M HN 0.346 nan 8.290 nan 0.000 0.408 195 A N 0.166 122.954 122.820 -0.053 0.000 1.948 195 A HA -0.120 4.199 4.320 -0.001 0.000 0.220 195 A C 2.235 179.794 177.584 -0.041 0.000 1.177 195 A CA 1.983 53.993 52.037 -0.045 0.000 0.636 195 A CB -1.649 17.332 19.000 -0.033 0.000 0.815 195 A HN 0.653 nan 8.150 nan 0.000 0.449 196 G N -0.766 108.012 108.800 -0.037 0.000 2.408 196 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.217 196 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.217 196 G C 1.767 176.646 174.900 -0.035 0.000 1.150 196 G CA 2.020 47.102 45.100 -0.029 0.000 0.776 196 G HN 0.708 nan 8.290 nan 0.000 0.542 197 T N -0.090 114.434 114.554 -0.050 0.000 2.777 197 T HA 0.026 4.375 4.350 -0.001 0.000 0.266 197 T C 2.439 177.080 174.700 -0.097 0.000 1.040 197 T CA 1.010 63.074 62.100 -0.060 0.000 1.141 197 T CB -0.358 68.471 68.868 -0.064 0.000 0.868 197 T HN 0.168 nan 8.240 nan 0.000 0.444 198 L N 1.061 122.196 121.223 -0.147 0.000 2.083 198 L HA 0.046 4.385 4.340 -0.001 0.000 0.209 198 L C 3.377 180.261 176.870 0.024 0.000 1.083 198 L CA 1.088 55.791 54.840 -0.228 0.000 0.752 198 L CB -0.845 41.031 42.059 -0.305 0.000 0.899 198 L HN 0.412 nan 8.230 nan 0.000 0.433 199 A N -0.145 122.689 122.820 0.024 0.000 1.883 199 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 199 A C 2.330 179.960 177.584 0.077 0.000 1.186 199 A CA 1.980 54.053 52.037 0.059 0.000 0.624 199 A CB -0.809 18.197 19.000 0.010 0.000 0.822 199 A HN 0.195 nan 8.150 nan 0.000 0.444 200 V N -0.195 119.721 119.914 0.004 0.000 2.358 200 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 200 V C 2.630 178.653 176.094 -0.118 0.000 1.047 200 V CA 2.120 64.382 62.300 -0.065 0.000 1.035 200 V CB -0.716 31.045 31.823 -0.104 0.000 0.658 200 V HN 0.563 nan 8.190 nan 0.000 0.452 201 M N -0.737 118.823 119.600 -0.067 0.000 2.149 201 M HA -0.209 4.271 4.480 -0.001 0.000 0.261 201 M C 2.303 178.711 176.300 0.181 0.000 1.064 201 M CA 1.935 57.232 55.300 -0.006 0.000 1.102 201 M CB -0.742 31.862 32.600 0.007 0.000 1.369 201 M HN 0.487 nan 8.290 nan 0.000 0.408 202 H N 0.875 120.084 119.070 0.232 0.000 2.321 202 H HA -0.109 4.447 4.556 -0.001 0.000 0.300 202 H C 1.911 177.266 175.328 0.045 0.000 1.087 202 H CA 1.917 58.080 56.048 0.192 0.000 1.319 202 H CB -0.068 29.801 29.762 0.178 0.000 1.379 202 H HN 0.359 nan 8.280 nan 0.000 0.501 203 I N 0.527 121.135 120.570 0.063 0.000 2.202 203 I HA -0.176 3.994 4.170 -0.001 0.000 0.242 203 I C 1.442 177.511 176.117 -0.079 0.000 1.091 203 I CA 0.511 61.802 61.300 -0.014 0.000 1.368 203 I CB -0.280 37.736 38.000 0.027 0.000 1.058 203 I HN 0.083 nan 8.210 nan 0.000 0.410 204 S N 1.222 116.860 115.700 -0.102 0.000 2.563 204 S HA -0.087 4.383 4.470 -0.001 0.000 0.294 204 S C 0.927 175.514 174.600 -0.022 0.000 1.279 204 S CA 0.086 58.233 58.200 -0.088 0.000 1.069 204 S CB 0.235 63.271 63.200 -0.273 0.000 0.828 204 S HN 0.265 nan 8.310 nan 0.000 0.497 205 E N 3.068 123.276 120.200 0.013 0.000 2.479 205 E HA 0.064 4.413 4.350 -0.001 0.000 0.193 205 E C 1.023 177.651 176.600 0.046 0.000 1.049 205 E CA 0.172 56.578 56.400 0.010 0.000 0.870 205 E CB 0.251 29.952 29.700 0.002 0.000 0.944 205 E HN 0.630 nan 8.360 nan 0.000 0.492 206 K N 0.259 120.722 120.400 0.106 0.000 2.374 206 K HA 0.225 4.544 4.320 -0.001 0.000 0.196 206 K C 0.213 176.898 176.600 0.142 0.000 1.023 206 K CA -0.111 56.247 56.287 0.118 0.000 1.103 206 K CB 1.166 33.752 32.500 0.144 0.000 0.848 206 K HN -0.077 nan 8.250 nan 0.000 0.528 207 A N 1.199 124.114 122.820 0.159 0.000 2.355 207 A HA 0.324 4.643 4.320 -0.001 0.000 0.317 207 A C 0.008 177.656 177.584 0.106 0.000 1.094 207 A CA -0.824 51.311 52.037 0.164 0.000 0.764 207 A CB 1.036 20.170 19.000 0.224 0.000 1.230 207 A HN 0.079 nan 8.150 nan 0.000 0.448 208 K N 1.740 122.202 120.400 0.103 0.000 2.366 208 K HA 0.080 4.400 4.320 -0.001 0.000 0.198 208 K C 0.234 176.875 176.600 0.068 0.000 1.044 208 K CA 0.089 56.414 56.287 0.062 0.000 0.973 208 K CB -0.469 32.062 32.500 0.052 0.000 0.767 208 K HN 0.435 nan 8.250 nan 0.000 0.475 209 F N 2.792 122.745 119.950 0.005 0.000 2.629 209 F HA 0.047 4.575 4.527 0.000 0.000 0.377 209 F C -0.117 175.685 175.800 0.003 0.000 1.101 209 F CA 0.275 58.285 58.000 0.016 0.000 1.301 209 F CB 0.350 39.369 39.000 0.033 0.000 1.062 209 F HN 0.114 nan 8.300 nan 0.000 0.583 210 D N 5.591 125.398 120.400 -0.987 0.000 2.970 210 D HA 0.170 4.810 4.640 -0.001 0.000 0.230 210 D C 0.398 176.310 176.300 -0.647 0.000 1.276 210 D CA -0.483 53.169 54.000 -0.580 0.000 0.910 210 D CB 1.206 41.824 40.800 -0.303 0.000 1.590 210 D HN 0.583 nan 8.370 nan 0.000 0.551 211 L N 2.110 123.259 121.223 -0.124 0.000 2.265 211 L HA -0.101 4.239 4.340 -0.001 0.000 0.215 211 L C 1.071 177.869 176.870 -0.121 0.000 1.117 211 L CA 0.890 55.622 54.840 -0.181 0.000 0.782 211 L CB -0.038 41.875 42.059 -0.243 0.000 0.914 211 L HN 0.394 nan 8.230 nan 0.000 0.441 212 D N -0.320 120.037 120.400 -0.072 0.000 2.224 212 D HA -0.091 4.548 4.640 -0.001 0.000 0.205 212 D C 2.287 178.545 176.300 -0.070 0.000 0.965 212 D CA 0.750 54.719 54.000 -0.051 0.000 0.852 212 D CB -0.029 40.759 40.800 -0.020 0.000 0.947 212 D HN 0.195 nan 8.370 nan 0.000 0.494 213 R N 0.356 120.787 120.500 -0.115 0.000 2.148 213 R HA -0.012 4.327 4.340 -0.001 0.000 0.223 213 R C 1.460 177.724 176.300 -0.060 0.000 1.088 213 R CA 0.739 56.785 56.100 -0.090 0.000 0.985 213 R CB 0.130 30.361 30.300 -0.115 0.000 0.880 213 R HN 0.205 nan 8.270 nan 0.000 0.451 214 V N -0.714 119.157 119.914 -0.072 0.000 3.170 214 V HA 0.221 4.341 4.120 -0.001 0.000 0.354 214 V C 0.376 176.470 176.094 -0.000 0.000 1.350 214 V CA -0.550 61.748 62.300 -0.003 0.000 1.244 214 V CB -0.305 31.561 31.823 0.072 0.000 1.222 214 V HN -0.103 nan 8.190 nan 0.000 0.478 215 K N 0.000 120.388 120.400 -0.020 0.000 2.780 215 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 215 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 215 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543