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 3dos_1_D DATA FIRST_RESID 9 DATA SEQUENCE SKEYGVTIGE SRIIYPLDAA GVMVSVKNTQ DYPVLIQSRI YDXXXXXXXX DATA SEQUENCE DPFVVTPPLF RLDAKQQNSL RIAQAGGVFP RDKESLKWLc VKGIPPKXXX DATA SEQUENCE XXXXXXXXXX XXXXXXDVGV FVQFAINNcI KLLVRPNELK GTPIQFAENL DATA SEQUENCE SWKVDGGKLI AENPSPFYMN IGELTFGGKS IPSHYIPPKS TWAFDLPXXX DATA SEQUENCE XXXXNVSWRI INDQGGLDRL YSKNV 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.623 174.600 0.039 0.000 1.055 9 S CA 0.000 58.228 58.200 0.046 0.000 1.107 9 S CB 0.000 63.221 63.200 0.035 0.000 0.593 10 K N 1.610 122.049 120.400 0.064 0.000 2.202 10 K HA 0.797 5.116 4.320 -0.002 0.000 0.264 10 K C 0.217 176.787 176.600 -0.051 0.000 1.010 10 K CA 0.225 56.506 56.287 -0.011 0.000 0.940 10 K CB 0.134 32.639 32.500 0.008 0.000 0.983 10 K HN 1.404 nan 8.250 nan 0.000 0.475 11 E N 0.423 120.472 120.200 -0.252 0.000 2.293 11 E HA 0.718 5.067 4.350 -0.002 0.000 0.270 11 E C -1.451 174.924 176.600 -0.375 0.000 0.879 11 E CA -0.771 55.529 56.400 -0.167 0.000 0.756 11 E CB 1.270 30.947 29.700 -0.039 0.000 1.208 11 E HN 0.625 nan 8.360 nan 0.000 0.428 12 Y N -0.821 119.552 120.300 0.121 0.000 2.609 12 Y HA 0.845 5.394 4.550 -0.002 0.000 0.342 12 Y C 0.645 176.568 175.900 0.039 0.000 1.058 12 Y CA -0.754 57.427 58.100 0.136 0.000 1.055 12 Y CB 3.163 41.702 38.460 0.132 0.000 1.292 12 Y HN 1.004 nan 8.280 nan 0.000 0.476 13 G N 0.390 109.289 108.800 0.166 0.000 2.299 13 G HA2 0.474 4.433 3.960 -0.002 0.000 0.312 13 G HA3 0.474 4.433 3.960 -0.002 0.000 0.312 13 G C -2.477 172.445 174.900 0.037 0.000 1.654 13 G CA -0.633 44.510 45.100 0.071 0.000 0.912 13 G HN 0.486 nan 8.290 nan 0.000 0.667 14 V N 1.338 121.277 119.914 0.042 0.000 2.604 14 V HA 0.797 4.916 4.120 -0.002 0.000 0.305 14 V C 0.070 176.182 176.094 0.030 0.000 1.043 14 V CA -0.616 61.702 62.300 0.031 0.000 0.888 14 V CB 2.143 33.990 31.823 0.040 0.000 0.995 14 V HN 0.806 nan 8.190 nan 0.000 0.429 15 T N 5.693 120.263 114.554 0.027 0.000 2.792 15 T HA 0.655 5.004 4.350 -0.002 0.000 0.280 15 T C -0.317 174.407 174.700 0.040 0.000 0.990 15 T CA -0.174 61.943 62.100 0.029 0.000 0.960 15 T CB 0.986 69.866 68.868 0.021 0.000 0.939 15 T HN 0.387 nan 8.240 nan 0.000 0.439 16 I N 1.769 122.365 120.570 0.042 0.000 2.437 16 I HA 0.368 4.537 4.170 -0.002 0.000 0.298 16 I C 1.670 177.808 176.117 0.034 0.000 0.984 16 I CA -0.721 60.607 61.300 0.047 0.000 1.214 16 I CB 1.486 39.517 38.000 0.053 0.000 1.365 16 I HN 0.813 nan 8.210 nan 0.000 0.469 17 G N 4.444 113.263 108.800 0.032 0.000 2.509 17 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.218 17 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.218 17 G C 0.372 175.280 174.900 0.013 0.000 1.124 17 G CA 0.374 45.487 45.100 0.021 0.000 0.776 17 G HN 0.793 nan 8.290 nan 0.000 0.547 18 E N -1.227 118.981 120.200 0.014 0.000 2.416 18 E HA 0.455 4.804 4.350 -0.002 0.000 0.273 18 E C -0.033 176.570 176.600 0.006 0.000 0.935 18 E CA -0.427 55.975 56.400 0.004 0.000 0.784 18 E CB 1.287 30.984 29.700 -0.005 0.000 1.301 18 E HN 0.054 nan 8.360 nan 0.000 0.454 19 S N 0.470 116.169 115.700 -0.001 0.000 2.556 19 S HA 0.126 4.595 4.470 -0.002 0.000 0.216 19 S C 0.557 175.141 174.600 -0.026 0.000 0.970 19 S CA -0.438 57.764 58.200 0.003 0.000 0.912 19 S CB -0.244 62.962 63.200 0.010 0.000 0.790 19 S HN 0.576 nan 8.310 nan 0.000 0.504 20 R N 0.052 120.524 120.500 -0.047 0.000 2.692 20 R HA 0.617 4.956 4.340 -0.002 0.000 0.269 20 R C -2.067 174.188 176.300 -0.075 0.000 1.030 20 R CA -0.873 55.170 56.100 -0.094 0.000 0.882 20 R CB 0.506 30.735 30.300 -0.119 0.000 1.250 20 R HN 0.215 nan 8.270 nan 0.000 0.465 21 I N 2.183 122.694 120.570 -0.098 0.000 2.447 21 I HA 0.351 4.520 4.170 -0.002 0.000 0.287 21 I C -0.311 175.766 176.117 -0.067 0.000 1.023 21 I CA -1.117 60.146 61.300 -0.061 0.000 1.083 21 I CB 2.038 40.011 38.000 -0.045 0.000 1.245 21 I HN 0.391 nan 8.210 nan 0.000 0.434 22 I N 6.632 127.178 120.570 -0.041 0.000 2.304 22 I HA 0.162 4.331 4.170 -0.002 0.000 0.291 22 I C -0.681 175.435 176.117 -0.000 0.000 1.018 22 I CA -0.494 60.792 61.300 -0.023 0.000 1.260 22 I CB 0.539 38.524 38.000 -0.026 0.000 1.390 22 I HN 0.512 nan 8.210 nan 0.000 0.475 23 Y N 8.984 129.236 120.300 -0.080 0.000 2.491 23 Y HA 0.422 4.971 4.550 -0.001 0.000 0.334 23 Y C -2.205 173.682 175.900 -0.022 0.000 0.969 23 Y CA -2.318 55.755 58.100 -0.045 0.000 1.241 23 Y CB 1.259 39.681 38.460 -0.065 0.000 1.105 23 Y HN 0.412 nan 8.280 nan 0.000 0.503 24 P HA -0.016 nan 4.420 nan 0.000 0.271 24 P C -0.761 176.543 177.300 0.007 0.000 1.226 24 P CA -0.183 62.872 63.100 -0.076 0.000 0.765 24 P CB 0.689 32.308 31.700 -0.136 0.000 0.835 25 L N 4.468 125.746 121.223 0.091 0.000 2.410 25 L HA 0.119 4.458 4.340 -0.002 0.000 0.273 25 L C 0.866 177.792 176.870 0.093 0.000 1.152 25 L CA 1.258 56.171 54.840 0.121 0.000 0.855 25 L CB -0.837 41.236 42.059 0.023 0.000 1.129 25 L HN 0.496 nan 8.230 nan 0.000 0.463 26 D N 1.158 121.641 120.400 0.138 0.000 2.603 26 D HA -0.191 4.448 4.640 -0.002 0.000 0.180 26 D C 0.511 176.852 176.300 0.069 0.000 0.972 26 D CA 1.188 55.242 54.000 0.090 0.000 1.022 26 D CB -1.162 39.670 40.800 0.054 0.000 1.079 26 D HN 0.852 nan 8.370 nan 0.000 0.455 27 A N 0.723 123.557 122.820 0.023 0.000 2.586 27 A HA 0.417 4.736 4.320 -0.002 0.000 0.231 27 A C 1.788 179.389 177.584 0.028 0.000 1.055 27 A CA 1.281 53.277 52.037 -0.068 0.000 0.756 27 A CB 0.369 19.193 19.000 -0.293 0.000 0.988 27 A HN 0.404 nan 8.150 nan 0.000 0.509 28 A N 1.805 124.631 122.820 0.011 0.000 1.902 28 A HA 0.415 4.734 4.320 -0.002 0.000 0.217 28 A C 1.347 179.003 177.584 0.121 0.000 1.181 28 A CA 2.041 54.111 52.037 0.056 0.000 0.623 28 A CB -0.571 18.442 19.000 0.022 0.000 0.818 28 A HN 2.443 nan 8.150 nan 0.000 0.443 29 G N -2.981 105.860 108.800 0.069 0.000 2.356 29 G HA2 0.542 4.501 3.960 -0.002 0.000 0.294 29 G HA3 0.542 4.501 3.960 -0.002 0.000 0.294 29 G C -1.118 173.781 174.900 -0.002 0.000 1.423 29 G CA 0.096 45.285 45.100 0.150 0.000 0.806 29 G HN 1.431 nan 8.290 nan 0.000 0.527 30 V N -2.649 117.318 119.914 0.089 0.000 3.049 30 V HA 0.902 5.021 4.120 -0.002 0.000 0.309 30 V C -0.492 175.635 176.094 0.055 0.000 1.148 30 V CA -1.256 61.049 62.300 0.009 0.000 0.990 30 V CB 2.083 33.880 31.823 -0.044 0.000 1.039 30 V HN 0.871 nan 8.190 nan 0.000 0.430 31 M N 2.957 122.570 119.600 0.022 0.000 2.537 31 M HA 0.783 5.262 4.480 -0.002 0.000 0.324 31 M C -0.677 175.638 176.300 0.025 0.000 1.187 31 M CA -0.804 54.511 55.300 0.025 0.000 0.993 31 M CB 1.689 34.293 32.600 0.006 0.000 1.666 31 M HN 0.734 nan 8.290 nan 0.000 0.461 32 V N 1.939 121.873 119.914 0.034 0.000 2.808 32 V HA 0.522 4.641 4.120 -0.002 0.000 0.308 32 V C -0.496 175.623 176.094 0.041 0.000 1.099 32 V CA -0.525 61.796 62.300 0.035 0.000 0.920 32 V CB 2.416 34.265 31.823 0.043 0.000 1.014 32 V HN 1.042 nan 8.190 nan 0.000 0.425 33 S N 5.645 121.366 115.700 0.035 0.000 2.548 33 S HA 0.715 5.184 4.470 -0.002 0.000 0.277 33 S C -0.588 174.052 174.600 0.066 0.000 1.315 33 S CA -0.554 57.671 58.200 0.042 0.000 1.050 33 S CB 1.383 64.600 63.200 0.028 0.000 0.918 33 S HN 0.784 nan 8.310 nan 0.000 0.497 34 V N 3.222 123.196 119.914 0.099 0.000 2.487 34 V HA 0.545 4.663 4.120 -0.002 0.000 0.298 34 V C -0.104 176.057 176.094 0.113 0.000 1.028 34 V CA -0.712 61.662 62.300 0.123 0.000 0.860 34 V CB 1.601 33.545 31.823 0.201 0.000 0.991 34 V HN 0.991 nan 8.190 nan 0.000 0.427 35 K N 3.712 124.154 120.400 0.071 0.000 2.323 35 K HA 0.427 4.746 4.320 -0.002 0.000 0.259 35 K C -0.426 176.187 176.600 0.022 0.000 0.947 35 K CA -0.666 55.649 56.287 0.047 0.000 0.819 35 K CB 1.168 33.685 32.500 0.027 0.000 1.109 35 K HN 0.663 nan 8.250 nan 0.000 0.429 36 N N 2.885 121.589 118.700 0.007 0.000 2.402 36 N HA -0.004 4.735 4.740 -0.002 0.000 0.252 36 N C 0.050 175.514 175.510 -0.076 0.000 1.118 36 N CA -0.066 52.956 53.050 -0.047 0.000 0.945 36 N CB 1.122 39.575 38.487 -0.056 0.000 1.147 36 N HN 0.674 nan 8.380 nan 0.000 0.495 37 T N -0.166 114.338 114.554 -0.084 0.000 3.219 37 T HA 0.156 4.504 4.350 -0.002 0.000 0.249 37 T C 0.286 174.900 174.700 -0.144 0.000 1.099 37 T CA -0.035 62.015 62.100 -0.082 0.000 0.988 37 T CB -0.009 68.831 68.868 -0.047 0.000 0.999 37 T HN 0.279 nan 8.240 nan 0.000 0.550 38 Q N 1.929 121.573 119.800 -0.260 0.000 2.248 38 Q HA 0.338 4.677 4.340 -0.002 0.000 0.263 38 Q C -0.245 175.517 176.000 -0.397 0.000 1.007 38 Q CA -0.748 54.782 55.803 -0.456 0.000 0.877 38 Q CB 1.425 29.551 28.738 -1.020 0.000 1.315 38 Q HN 0.363 nan 8.270 nan 0.000 0.454 39 D N 0.129 120.350 120.400 -0.297 0.000 2.352 39 D HA 0.082 4.721 4.640 -0.002 0.000 0.236 39 D C -0.161 176.146 176.300 0.013 0.000 1.148 39 D CA 0.199 54.142 54.000 -0.095 0.000 0.844 39 D CB -0.742 40.055 40.800 -0.005 0.000 0.933 39 D HN 0.381 nan 8.370 nan 0.000 0.507 40 Y N -2.812 117.478 120.300 -0.018 0.000 2.553 40 Y HA 0.635 5.184 4.550 -0.002 0.000 0.347 40 Y C -2.989 172.912 175.900 0.001 0.000 1.019 40 Y CA -3.460 54.633 58.100 -0.011 0.000 1.032 40 Y CB 0.714 39.162 38.460 -0.021 0.000 1.284 40 Y HN -0.329 nan 8.280 nan 0.000 0.466 41 P HA 0.242 nan 4.420 nan 0.000 0.272 41 P C -0.609 176.797 177.300 0.176 0.000 1.230 41 P CA -0.115 63.052 63.100 0.112 0.000 0.788 41 P CB 2.000 33.756 31.700 0.093 0.000 0.949 42 V N -1.047 118.921 119.914 0.090 0.000 3.160 42 V HA 0.561 4.680 4.120 -0.002 0.000 0.310 42 V C -0.618 175.473 176.094 -0.004 0.000 1.181 42 V CA -1.294 61.059 62.300 0.089 0.000 1.047 42 V CB 1.721 33.594 31.823 0.083 0.000 1.068 42 V HN 0.257 nan 8.190 nan 0.000 0.441 43 L N 2.471 123.677 121.223 -0.028 0.000 2.275 43 L HA 0.516 4.855 4.340 -0.002 0.000 0.288 43 L C -0.629 176.117 176.870 -0.207 0.000 1.046 43 L CA -0.603 54.166 54.840 -0.118 0.000 0.805 43 L CB 1.488 43.511 42.059 -0.061 0.000 1.193 43 L HN 0.477 nan 8.230 nan 0.000 0.426 44 I N 3.833 124.122 120.570 -0.469 0.000 2.315 44 I HA 0.223 4.392 4.170 -0.002 0.000 0.291 44 I C 0.056 175.967 176.117 -0.343 0.000 1.006 44 I CA 0.046 61.043 61.300 -0.504 0.000 1.265 44 I CB 1.338 38.753 38.000 -0.975 0.000 1.387 44 I HN 0.700 nan 8.210 nan 0.000 0.475 45 Q N 5.017 124.735 119.800 -0.137 0.000 2.322 45 Q HA 0.494 4.833 4.340 -0.002 0.000 0.265 45 Q C -1.330 174.679 176.000 0.015 0.000 0.985 45 Q CA -0.391 55.387 55.803 -0.042 0.000 0.849 45 Q CB 1.504 30.235 28.738 -0.011 0.000 1.274 45 Q HN 0.670 nan 8.270 nan 0.000 0.449 46 S N 3.443 119.172 115.700 0.049 0.000 2.532 46 S HA 0.664 5.133 4.470 -0.002 0.000 0.299 46 S C -0.960 173.674 174.600 0.057 0.000 1.105 46 S CA -0.698 57.549 58.200 0.077 0.000 1.018 46 S CB 1.560 64.828 63.200 0.113 0.000 1.021 46 S HN 0.620 nan 8.310 nan 0.000 0.483 47 R N 1.495 122.029 120.500 0.056 0.000 2.725 47 R HA 0.572 4.911 4.340 -0.002 0.000 0.277 47 R C -1.297 174.949 176.300 -0.091 0.000 0.987 47 R CA -0.667 55.398 56.100 -0.059 0.000 0.901 47 R CB 1.199 31.430 30.300 -0.115 0.000 1.207 47 R HN 0.465 nan 8.270 nan 0.000 0.463 48 I N 3.114 123.559 120.570 -0.208 0.000 2.354 48 I HA 0.331 4.500 4.170 -0.002 0.000 0.292 48 I C -0.674 175.275 176.117 -0.281 0.000 0.989 48 I CA -0.612 60.614 61.300 -0.122 0.000 1.188 48 I CB 0.989 38.973 38.000 -0.026 0.000 1.342 48 I HN 0.545 nan 8.210 nan 0.000 0.457 49 Y N 3.162 123.536 120.300 0.124 0.000 2.509 49 Y HA 0.395 4.943 4.550 -0.002 0.000 0.341 49 Y C 0.355 176.355 175.900 0.168 0.000 1.038 49 Y CA -0.714 57.468 58.100 0.136 0.000 1.089 49 Y CB 1.424 39.960 38.460 0.126 0.000 1.241 49 Y HN 0.486 nan 8.280 nan 0.000 0.468 60 P HA 0.108 nan 4.420 nan 0.000 0.219 60 P C 0.290 177.441 177.300 -0.248 0.000 1.154 60 P CA 0.341 63.385 63.100 -0.095 0.000 0.826 60 P CB 0.388 32.069 31.700 -0.032 0.000 0.795 61 F N -0.000 119.948 119.950 -0.003 0.000 2.394 61 F HA 0.339 4.865 4.527 -0.002 0.000 0.340 61 F C 0.466 176.241 175.800 -0.040 0.000 1.105 61 F CA -0.776 57.184 58.000 -0.066 0.000 1.124 61 F CB 1.431 40.359 39.000 -0.122 0.000 1.145 61 F HN -0.380 nan 8.300 nan 0.000 0.505 62 V N 4.015 124.011 119.914 0.138 0.000 2.540 62 V HA 0.459 4.578 4.120 -0.002 0.000 0.302 62 V C -0.702 175.455 176.094 0.106 0.000 1.035 62 V CA -0.877 61.475 62.300 0.086 0.000 0.873 62 V CB 1.959 33.810 31.823 0.046 0.000 0.992 62 V HN 0.469 nan 8.190 nan 0.000 0.428 63 V N 3.605 123.572 119.914 0.088 0.000 2.394 63 V HA 0.556 4.675 4.120 -0.002 0.000 0.282 63 V C 0.164 176.311 176.094 0.088 0.000 1.031 63 V CA -0.266 62.090 62.300 0.094 0.000 0.881 63 V CB 1.698 33.577 31.823 0.093 0.000 0.982 63 V HN 0.929 nan 8.190 nan 0.000 0.451 64 T N 7.153 121.756 114.554 0.082 0.000 2.815 64 T HA 0.488 4.837 4.350 -0.002 0.000 0.289 64 T C -2.806 171.916 174.700 0.036 0.000 1.000 64 T CA -1.131 61.006 62.100 0.061 0.000 0.958 64 T CB 1.952 70.843 68.868 0.038 0.000 0.944 64 T HN 0.480 nan 8.240 nan 0.000 0.442 65 P HA 0.326 nan 4.420 nan 0.000 0.292 65 P C -1.990 175.454 177.300 0.241 0.000 1.287 65 P CA -2.060 61.118 63.100 0.129 0.000 0.800 65 P CB 1.077 32.849 31.700 0.119 0.000 0.945 66 P HA -0.098 nan 4.420 nan 0.000 0.218 66 P C 0.110 177.488 177.300 0.131 0.000 1.146 66 P CA 1.285 64.460 63.100 0.126 0.000 0.813 66 P CB 0.332 32.079 31.700 0.078 0.000 0.778 67 L N -0.745 120.581 121.223 0.172 0.000 2.493 67 L HA 0.558 4.897 4.340 -0.002 0.000 0.265 67 L C -1.244 175.764 176.870 0.230 0.000 0.954 67 L CA -1.080 53.825 54.840 0.109 0.000 0.844 67 L CB 1.703 43.797 42.059 0.058 0.000 1.302 67 L HN -0.045 nan 8.230 nan 0.000 0.405 68 F N 2.066 122.036 119.950 0.034 0.000 2.744 68 F HA 0.609 5.135 4.527 -0.002 0.000 0.311 68 F C -1.297 174.525 175.800 0.035 0.000 1.144 68 F CA -1.062 56.957 58.000 0.031 0.000 0.938 68 F CB 1.167 40.184 39.000 0.028 0.000 1.292 68 F HN 0.561 nan 8.300 nan 0.000 0.444 69 R N 2.030 122.653 120.500 0.204 0.000 2.457 69 R HA 0.784 5.123 4.340 -0.002 0.000 0.284 69 R C -2.007 174.420 176.300 0.211 0.000 1.024 69 R CA -0.748 55.411 56.100 0.099 0.000 1.025 69 R CB 1.528 31.890 30.300 0.103 0.000 1.063 69 R HN 0.875 nan 8.270 nan 0.000 0.493 70 L N 3.808 125.089 121.223 0.096 0.000 2.441 70 L HA 0.343 4.682 4.340 -0.002 0.000 0.270 70 L C -1.026 175.889 176.870 0.074 0.000 0.973 70 L CA -0.458 54.468 54.840 0.143 0.000 0.842 70 L CB 1.656 43.794 42.059 0.132 0.000 1.239 70 L HN 0.712 nan 8.230 nan 0.000 0.406 71 D N 2.472 122.916 120.400 0.073 0.000 2.372 71 D HA 0.312 4.951 4.640 -0.002 0.000 0.243 71 D C 0.123 176.431 176.300 0.014 0.000 1.297 71 D CA 0.322 54.349 54.000 0.045 0.000 0.958 71 D CB 0.951 41.776 40.800 0.043 0.000 1.114 71 D HN 0.752 nan 8.370 nan 0.000 0.496 72 A N 0.776 123.595 122.820 -0.001 0.000 2.565 72 A HA -0.036 4.283 4.320 -0.002 0.000 0.237 72 A C 0.808 178.371 177.584 -0.034 0.000 1.053 72 A CA 0.178 52.189 52.037 -0.043 0.000 0.755 72 A CB 0.019 19.002 19.000 -0.027 0.000 0.980 72 A HN 0.587 nan 8.150 nan 0.000 0.506 73 K N -0.312 120.053 120.400 -0.058 0.000 3.193 73 K HA -0.158 4.161 4.320 -0.002 0.000 0.294 73 K C -0.062 176.532 176.600 -0.010 0.000 1.185 73 K CA 1.396 57.661 56.287 -0.036 0.000 0.866 73 K CB -1.488 30.995 32.500 -0.029 0.000 1.227 73 K HN 0.864 nan 8.250 nan 0.000 0.467 74 Q N 0.471 120.273 119.800 0.004 0.000 2.193 74 Q HA 0.408 4.747 4.340 -0.002 0.000 0.246 74 Q C -0.110 175.917 176.000 0.045 0.000 0.959 74 Q CA -0.244 55.575 55.803 0.027 0.000 0.904 74 Q CB 1.634 30.398 28.738 0.045 0.000 1.238 74 Q HN 0.245 nan 8.270 nan 0.000 0.469 75 Q N 1.096 120.926 119.800 0.049 0.000 2.375 75 Q HA 0.465 4.804 4.340 -0.002 0.000 0.271 75 Q C -1.302 174.734 176.000 0.059 0.000 1.074 75 Q CA -0.446 55.393 55.803 0.059 0.000 0.808 75 Q CB 1.803 30.561 28.738 0.033 0.000 1.327 75 Q HN 0.523 nan 8.270 nan 0.000 0.441 76 N N -0.028 118.720 118.700 0.080 0.000 2.774 76 N HA 0.474 5.213 4.740 -0.002 0.000 0.264 76 N C -1.840 173.662 175.510 -0.013 0.000 1.415 76 N CA -0.307 52.740 53.050 -0.005 0.000 0.815 76 N CB 2.385 40.818 38.487 -0.089 0.000 1.514 76 N HN 0.613 nan 8.380 nan 0.000 0.523 77 S N 0.036 115.680 115.700 -0.094 0.000 2.536 77 S HA 0.748 5.217 4.470 -0.002 0.000 0.298 77 S C -0.814 173.736 174.600 -0.083 0.000 1.083 77 S CA -0.785 57.387 58.200 -0.046 0.000 0.995 77 S CB 1.038 64.222 63.200 -0.027 0.000 1.058 77 S HN 0.399 nan 8.310 nan 0.000 0.488 78 L N 1.845 123.072 121.223 0.007 0.000 2.322 78 L HA 0.629 4.968 4.340 -0.002 0.000 0.279 78 L C 0.375 177.268 176.870 0.039 0.000 1.036 78 L CA -0.830 54.031 54.840 0.035 0.000 0.807 78 L CB 1.402 43.531 42.059 0.118 0.000 1.226 78 L HN 0.717 nan 8.230 nan 0.000 0.433 79 R N 2.069 122.594 120.500 0.042 0.000 2.346 79 R HA 0.650 4.989 4.340 -0.002 0.000 0.311 79 R C -1.243 175.121 176.300 0.107 0.000 0.983 79 R CA -0.515 55.625 56.100 0.066 0.000 0.880 79 R CB 0.990 31.320 30.300 0.049 0.000 1.100 79 R HN 0.493 nan 8.270 nan 0.000 0.453 80 I N 3.403 124.068 120.570 0.157 0.000 2.378 80 I HA 0.474 4.642 4.170 -0.002 0.000 0.291 80 I C -0.461 175.850 176.117 0.323 0.000 0.992 80 I CA -0.120 61.308 61.300 0.213 0.000 1.154 80 I CB 2.087 40.204 38.000 0.195 0.000 1.315 80 I HN 0.691 nan 8.210 nan 0.000 0.448 81 A N 5.804 128.780 122.820 0.260 0.000 2.414 81 A HA 0.690 5.009 4.320 -0.002 0.000 0.306 81 A C -1.040 176.556 177.584 0.019 0.000 1.054 81 A CA -0.611 51.558 52.037 0.221 0.000 0.724 81 A CB 1.772 20.846 19.000 0.123 0.000 1.267 81 A HN 0.587 nan 8.150 nan 0.000 0.418 82 Q N 1.210 120.955 119.800 -0.093 0.000 2.293 82 Q HA 0.677 5.016 4.340 -0.002 0.000 0.261 82 Q C -1.077 174.800 176.000 -0.205 0.000 0.960 82 Q CA -0.389 55.104 55.803 -0.517 0.000 0.882 82 Q CB 1.725 29.890 28.738 -0.955 0.000 1.275 82 Q HN 1.126 nan 8.270 nan 0.000 0.445 83 A N 1.972 124.666 122.820 -0.209 0.000 2.455 83 A HA 0.743 5.062 4.320 -0.002 0.000 0.300 83 A C 0.310 177.836 177.584 -0.097 0.000 1.040 83 A CA 0.308 52.286 52.037 -0.099 0.000 0.697 83 A CB 1.417 nan 19.000 nan 0.000 1.265 83 A HN 0.978 nan 8.150 nan 0.000 0.407 84 G N 1.296 110.064 108.800 -0.053 0.000 2.611 84 G HA2 0.126 4.085 3.960 -0.002 0.000 0.208 84 G HA3 0.126 4.085 3.960 -0.002 0.000 0.208 84 G C 1.295 176.156 174.900 -0.066 0.000 1.201 84 G CA 0.406 45.474 45.100 -0.053 0.000 0.739 84 G HN 2.329 nan 8.290 nan 0.000 0.528 85 G N 0.305 109.050 108.800 -0.092 0.000 2.818 85 G HA2 0.496 4.455 3.960 -0.002 0.000 0.235 85 G HA3 0.496 4.455 3.960 -0.002 0.000 0.235 85 G C 0.281 175.012 174.900 -0.282 0.000 1.244 85 G CA 0.880 45.803 45.100 -0.295 0.000 0.853 85 G HN 1.809 nan 8.290 nan 0.000 0.596 86 V N 0.697 120.335 119.914 -0.460 0.000 2.398 86 V HA 0.800 4.919 4.120 -0.002 0.000 0.286 86 V C -0.617 175.176 176.094 -0.502 0.000 1.026 86 V CA -0.957 61.170 62.300 -0.289 0.000 0.868 86 V CB 1.008 32.724 31.823 -0.178 0.000 0.982 86 V HN 0.581 nan 8.190 nan 0.000 0.443 87 F N 4.145 124.099 119.950 0.007 0.000 2.576 87 F HA 0.696 5.222 4.527 -0.001 0.000 0.313 87 F C -2.015 173.797 175.800 0.020 0.000 1.078 87 F CA -2.125 55.890 58.000 0.026 0.000 0.921 87 F CB 2.166 41.193 39.000 0.045 0.000 1.232 87 F HN 0.407 nan 8.300 nan 0.000 0.459 88 P HA 0.186 nan 4.420 nan 0.000 0.267 88 P C 0.111 177.479 177.300 0.113 0.000 1.200 88 P CA -0.137 63.037 63.100 0.122 0.000 0.772 88 P CB 0.745 32.503 31.700 0.097 0.000 0.855 89 R N 1.605 122.139 120.500 0.056 0.000 2.446 89 R HA 0.042 4.381 4.340 -0.002 0.000 0.254 89 R C 0.325 176.618 176.300 -0.012 0.000 0.918 89 R CA 0.368 56.489 56.100 0.034 0.000 1.069 89 R CB 0.273 30.594 30.300 0.034 0.000 1.194 89 R HN 0.587 nan 8.270 nan 0.000 0.534 90 D N 0.494 120.875 120.400 -0.032 0.000 2.388 90 D HA 0.071 4.710 4.640 -0.002 0.000 0.221 90 D C 0.069 176.289 176.300 -0.132 0.000 1.133 90 D CA 0.009 53.961 54.000 -0.079 0.000 0.831 90 D CB 0.466 41.225 40.800 -0.069 0.000 0.962 90 D HN -0.061 nan 8.370 nan 0.000 0.502 91 K N 0.412 120.743 120.400 -0.115 0.000 2.592 91 K HA 0.090 4.408 4.320 -0.002 0.000 0.259 91 K C -1.229 175.335 176.600 -0.061 0.000 0.937 91 K CA -0.447 55.760 56.287 -0.134 0.000 0.874 91 K CB 1.943 34.391 32.500 -0.086 0.000 1.339 91 K HN -0.174 nan 8.250 nan 0.000 0.425 92 E N 1.361 121.523 120.200 -0.064 0.000 2.398 92 E HA 0.127 4.475 4.350 -0.002 0.000 0.263 92 E C -0.615 176.111 176.600 0.211 0.000 1.046 92 E CA 0.174 56.634 56.400 0.099 0.000 0.908 92 E CB 1.225 31.066 29.700 0.235 0.000 0.963 92 E HN 0.378 nan 8.360 nan 0.000 0.431 93 S N 1.458 117.281 115.700 0.205 0.000 2.578 93 S HA 0.489 4.958 4.470 -0.002 0.000 0.301 93 S C -0.962 173.658 174.600 0.034 0.000 1.091 93 S CA -0.745 57.589 58.200 0.225 0.000 1.032 93 S CB 1.115 64.467 63.200 0.254 0.000 1.064 93 S HN 0.300 nan 8.310 nan 0.000 0.508 94 L N 2.807 123.963 121.223 -0.111 0.000 2.356 94 L HA 0.622 4.961 4.340 -0.002 0.000 0.277 94 L C -0.833 175.857 176.870 -0.301 0.000 0.996 94 L CA -0.006 54.538 54.840 -0.492 0.000 0.822 94 L CB 0.895 42.335 42.059 -1.032 0.000 1.256 94 L HN 0.572 nan 8.230 nan 0.000 0.413 95 K N 3.293 123.470 120.400 -0.373 0.000 2.378 95 K HA 0.535 4.854 4.320 -0.002 0.000 0.244 95 K C -1.741 174.658 176.600 -0.334 0.000 1.039 95 K CA -0.647 55.516 56.287 -0.207 0.000 0.863 95 K CB 1.985 34.381 32.500 -0.173 0.000 1.326 95 K HN 0.462 nan 8.250 nan 0.000 0.460 96 W N 1.497 122.777 121.300 -0.033 0.000 2.702 96 W HA 0.415 5.073 4.660 -0.002 0.000 0.331 96 W C -0.902 175.647 176.519 0.049 0.000 1.049 96 W CA -0.673 56.676 57.345 0.007 0.000 1.230 96 W CB 1.126 30.623 29.460 0.063 0.000 1.408 96 W HN 0.258 nan 8.180 nan 0.000 0.492 97 L N 4.552 125.914 121.223 0.231 0.000 2.280 97 L HA 0.675 5.013 4.340 -0.002 0.000 0.287 97 L C -0.948 176.064 176.870 0.236 0.000 1.023 97 L CA -0.458 54.483 54.840 0.168 0.000 0.819 97 L CB 0.316 42.411 42.059 0.061 0.000 1.212 97 L HN 0.451 nan 8.230 nan 0.000 0.420 98 c N 4.415 123.169 118.600 0.258 0.000 2.351 98 c HA 0.765 5.334 4.570 -0.002 0.000 0.326 98 c C -0.204 173.977 174.090 0.152 0.000 1.272 98 c CA -0.860 55.600 56.329 0.218 0.000 1.650 98 c CB 1.235 43.908 42.510 0.272 0.000 2.257 98 c HN 0.614 nan 8.230 nan 0.000 0.505 99 V N 3.721 123.701 119.914 0.110 0.000 2.443 99 V HA 0.455 4.574 4.120 -0.002 0.000 0.293 99 V C -0.212 175.914 176.094 0.053 0.000 1.021 99 V CA -0.496 61.850 62.300 0.077 0.000 0.848 99 V CB 1.406 33.275 31.823 0.077 0.000 0.998 99 V HN 0.842 nan 8.190 nan 0.000 0.424 100 K N 3.368 123.788 120.400 0.034 0.000 2.323 100 K HA 0.704 5.023 4.320 -0.002 0.000 0.259 100 K C 0.178 176.781 176.600 0.005 0.000 0.947 100 K CA -0.455 55.849 56.287 0.028 0.000 0.819 100 K CB 1.741 34.263 32.500 0.036 0.000 1.109 100 K HN 0.826 nan 8.250 nan 0.000 0.429 101 G N 5.195 114.014 108.800 0.032 0.000 2.356 101 G HA2 0.362 4.321 3.960 -0.002 0.000 0.312 101 G HA3 0.362 4.321 3.960 -0.002 0.000 0.312 101 G C -0.362 174.592 174.900 0.090 0.000 1.096 101 G CA -0.634 44.492 45.100 0.043 0.000 0.950 101 G HN 0.612 nan 8.290 nan 0.000 0.428 102 I N 4.705 125.310 120.570 0.059 0.000 2.297 102 I HA 0.209 4.378 4.170 -0.002 0.000 0.291 102 I C -1.994 174.192 176.117 0.115 0.000 1.033 102 I CA -1.967 59.378 61.300 0.075 0.000 1.253 102 I CB 1.902 39.920 38.000 0.031 0.000 1.396 102 I HN 0.264 nan 8.210 nan 0.000 0.476 103 P HA 0.226 nan 4.420 nan 0.000 0.274 103 P C -2.411 174.917 177.300 0.047 0.000 1.246 103 P CA -1.162 62.027 63.100 0.147 0.000 0.795 103 P CB -0.178 31.570 31.700 0.080 0.000 1.006 104 P HA 0.187 nan 4.420 nan 0.000 0.276 104 P C -0.002 177.275 177.300 -0.038 0.000 1.252 104 P CA -0.260 62.837 63.100 -0.006 0.000 0.802 104 P CB 0.148 31.850 31.700 0.002 0.000 1.035 126 V N 1.958 121.872 119.914 -0.000 0.000 2.408 126 V HA 0.686 4.805 4.120 -0.002 0.000 0.267 126 V C 1.009 177.103 176.094 -0.000 0.000 1.047 126 V CA -0.244 62.055 62.300 -0.001 0.000 0.937 126 V CB 1.309 33.132 31.823 -0.001 0.000 0.999 126 V HN 0.635 nan 8.190 nan 0.000 0.472 127 G N 4.207 113.006 108.800 -0.002 0.000 2.415 127 G HA2 0.528 4.487 3.960 -0.002 0.000 0.317 127 G HA3 0.528 4.487 3.960 -0.002 0.000 0.317 127 G C -0.405 174.492 174.900 -0.005 0.000 1.152 127 G CA -0.426 44.673 45.100 -0.001 0.000 0.956 127 G HN 0.874 nan 8.290 nan 0.000 0.458 128 V N 0.369 120.282 119.914 -0.002 0.000 2.406 128 V HA 0.814 4.933 4.120 -0.002 0.000 0.272 128 V C -0.097 175.991 176.094 -0.010 0.000 1.043 128 V CA -1.020 61.275 62.300 -0.009 0.000 0.915 128 V CB 0.232 32.053 31.823 -0.003 0.000 0.988 128 V HN 0.798 nan 8.190 nan 0.000 0.466 129 F N 4.816 124.751 119.950 -0.025 0.000 2.347 129 F HA 0.816 5.342 4.527 -0.002 0.000 0.366 129 F C -0.304 175.452 175.800 -0.073 0.000 1.107 129 F CA -0.636 57.345 58.000 -0.032 0.000 1.058 129 F CB 1.374 40.356 39.000 -0.029 0.000 1.236 129 F HN 0.886 nan 8.300 nan 0.000 0.456 130 V N 3.235 123.094 119.914 -0.093 0.000 2.547 130 V HA 0.742 4.861 4.120 -0.002 0.000 0.299 130 V C -0.629 175.291 176.094 -0.289 0.000 1.040 130 V CA -0.654 61.499 62.300 -0.244 0.000 0.913 130 V CB 1.872 33.504 31.823 -0.318 0.000 0.992 130 V HN 1.100 nan 8.190 nan 0.000 0.449 131 Q N 5.102 124.660 119.800 -0.404 0.000 2.330 131 Q HA 0.580 4.919 4.340 -0.002 0.000 0.269 131 Q C -1.895 173.807 176.000 -0.496 0.000 1.022 131 Q CA -0.250 55.393 55.803 -0.267 0.000 0.796 131 Q CB 1.683 30.356 28.738 -0.109 0.000 1.271 131 Q HN 0.626 nan 8.270 nan 0.000 0.450 132 F N 1.626 121.425 119.950 -0.253 0.000 2.497 132 F HA 0.906 5.432 4.527 -0.002 0.000 0.331 132 F C 0.025 175.583 175.800 -0.405 0.000 1.060 132 F CA -0.784 56.908 58.000 -0.514 0.000 0.989 132 F CB 2.298 40.715 39.000 -0.972 0.000 1.245 132 F HN 0.649 nan 8.300 nan 0.000 0.486 133 A N 2.293 125.091 122.820 -0.035 0.000 2.429 133 A HA 0.632 4.951 4.320 -0.002 0.000 0.289 133 A C -1.017 176.575 177.584 0.013 0.000 1.043 133 A CA -0.516 51.532 52.037 0.020 0.000 0.722 133 A CB 0.502 19.525 19.000 0.039 0.000 1.243 133 A HN 0.693 nan 8.150 nan 0.000 0.415 134 I N 2.350 122.940 120.570 0.033 0.000 2.471 134 I HA 0.090 4.258 4.170 -0.002 0.000 0.286 134 I C 0.166 176.301 176.117 0.030 0.000 1.079 134 I CA -0.147 61.166 61.300 0.023 0.000 1.398 134 I CB 0.835 38.866 38.000 0.051 0.000 1.403 134 I HN 0.636 nan 8.210 nan 0.000 0.530 135 N N 6.175 124.883 118.700 0.013 0.000 2.511 135 N HA 0.146 4.885 4.740 -0.002 0.000 0.249 135 N C -0.792 174.729 175.510 0.017 0.000 0.971 135 N CA -0.391 52.670 53.050 0.018 0.000 0.938 135 N CB 0.495 38.982 38.487 0.000 0.000 1.131 135 N HN 0.386 nan 8.380 nan 0.000 0.505 136 N N 3.363 122.088 118.700 0.041 0.000 2.462 136 N HA 0.254 4.993 4.740 -0.002 0.000 0.242 136 N C -1.230 174.332 175.510 0.086 0.000 1.010 136 N CA -0.225 52.857 53.050 0.053 0.000 0.939 136 N CB 0.132 38.652 38.487 0.054 0.000 1.127 136 N HN 0.381 nan 8.380 nan 0.000 0.509 137 c N 5.079 123.740 118.600 0.102 0.000 2.355 137 c HA 0.665 5.234 4.570 -0.002 0.000 0.332 137 c C 0.580 174.864 174.090 0.322 0.000 1.255 137 c CA -0.941 55.508 56.329 0.201 0.000 1.792 137 c CB -0.684 41.894 42.510 0.114 0.000 2.300 137 c HN 0.673 nan 8.230 nan 0.000 0.515 138 I N -0.434 120.324 120.570 0.313 0.000 2.892 138 I HA 0.612 4.781 4.170 -0.002 0.000 0.306 138 I C -0.578 175.495 176.117 -0.073 0.000 1.078 138 I CA -0.874 60.522 61.300 0.160 0.000 1.032 138 I CB 1.284 39.313 38.000 0.048 0.000 1.229 138 I HN 0.426 nan 8.210 nan 0.000 0.435 139 K N 2.972 123.103 120.400 -0.448 0.000 2.350 139 K HA 0.335 4.654 4.320 -0.002 0.000 0.279 139 K C -0.893 175.423 176.600 -0.473 0.000 1.027 139 K CA -0.440 55.355 56.287 -0.820 0.000 0.969 139 K CB 1.056 33.058 32.500 -0.830 0.000 0.954 139 K HN 0.469 nan 8.250 nan 0.000 0.474 140 L N 5.803 126.728 121.223 -0.498 0.000 2.301 140 L HA 0.307 4.646 4.340 -0.002 0.000 0.278 140 L C -1.397 175.229 176.870 -0.408 0.000 1.022 140 L CA -0.209 54.402 54.840 -0.381 0.000 0.854 140 L CB 0.482 42.297 42.059 -0.406 0.000 1.226 140 L HN 0.489 nan 8.230 nan 0.000 0.429 141 L N 5.887 126.933 121.223 -0.294 0.000 2.255 141 L HA 0.433 4.772 4.340 -0.002 0.000 0.289 141 L C -0.331 176.477 176.870 -0.104 0.000 1.046 141 L CA -0.639 54.063 54.840 -0.229 0.000 0.816 141 L CB 1.473 43.432 42.059 -0.166 0.000 1.197 141 L HN 0.299 nan 8.230 nan 0.000 0.427 142 V N 4.705 124.556 119.914 -0.105 0.000 2.408 142 V HA 0.305 4.424 4.120 -0.002 0.000 0.267 142 V C 0.306 176.412 176.094 0.020 0.000 1.047 142 V CA -0.416 61.856 62.300 -0.047 0.000 0.937 142 V CB 0.975 32.691 31.823 -0.178 0.000 0.999 142 V HN 0.659 nan 8.190 nan 0.000 0.472 143 R N 7.561 128.101 120.500 0.066 0.000 2.337 143 R HA 0.428 4.767 4.340 -0.002 0.000 0.319 143 R C -2.728 173.611 176.300 0.066 0.000 0.954 143 R CA -1.982 54.171 56.100 0.089 0.000 0.840 143 R CB 2.072 32.454 30.300 0.137 0.000 1.164 143 R HN 0.427 nan 8.270 nan 0.000 0.472 144 P HA 0.037 nan 4.420 nan 0.000 0.271 144 P C -0.578 176.750 177.300 0.047 0.000 1.216 144 P CA 0.109 63.232 63.100 0.038 0.000 0.771 144 P CB 0.691 32.408 31.700 0.028 0.000 0.864 145 N N 1.941 120.665 118.700 0.041 0.000 2.430 145 N HA -0.161 4.578 4.740 -0.002 0.000 0.186 145 N C 1.248 176.784 175.510 0.043 0.000 1.032 145 N CA 0.447 53.523 53.050 0.042 0.000 0.893 145 N CB 0.027 38.531 38.487 0.028 0.000 0.957 145 N HN 0.572 nan 8.380 nan 0.000 0.442 146 E N 1.214 121.432 120.200 0.031 0.000 2.265 146 E HA -0.114 4.235 4.350 -0.002 0.000 0.196 146 E C 0.676 177.284 176.600 0.014 0.000 0.996 146 E CA 0.532 56.944 56.400 0.019 0.000 0.832 146 E CB -0.256 29.448 29.700 0.007 0.000 0.756 146 E HN 0.447 nan 8.360 nan 0.000 0.491 147 L N 1.355 122.590 121.223 0.019 0.000 2.397 147 L HA 0.319 4.658 4.340 -0.002 0.000 0.271 147 L C 0.615 177.570 176.870 0.143 0.000 1.148 147 L CA -0.068 54.782 54.840 0.016 0.000 0.825 147 L CB 0.316 42.344 42.059 -0.052 0.000 1.117 147 L HN 0.001 nan 8.230 nan 0.000 0.456 148 K N 2.122 122.635 120.400 0.188 0.000 2.244 148 K HA 0.710 5.029 4.320 -0.002 0.000 0.260 148 K C 0.338 177.206 176.600 0.447 0.000 0.951 148 K CA 0.060 56.495 56.287 0.248 0.000 0.826 148 K CB 1.214 nan 32.500 nan 0.000 1.108 148 K HN 1.001 nan 8.250 nan 0.000 0.433 149 G N 0.481 109.466 108.800 0.307 0.000 2.542 149 G HA2 0.134 4.093 3.960 -0.002 0.000 0.235 149 G HA3 0.134 4.093 3.960 -0.002 0.000 0.235 149 G C 0.333 175.298 174.900 0.109 0.000 1.286 149 G CA 0.797 46.032 45.100 0.226 0.000 0.904 149 G HN 2.269 nan 8.290 nan 0.000 0.577 150 T N -3.362 111.104 114.554 -0.146 0.000 2.816 150 T HA 0.724 5.072 4.350 -0.002 0.000 0.299 150 T C -2.088 172.210 174.700 -0.669 0.000 1.230 150 T CA -0.416 61.377 62.100 -0.512 0.000 1.007 150 T CB 2.201 70.913 68.868 -0.260 0.000 1.289 150 T HN 0.385 nan 8.240 nan 0.000 0.508 151 P HA -0.054 nan 4.420 nan 0.000 0.217 151 P C 1.729 178.971 177.300 -0.097 0.000 1.148 151 P CA 1.129 64.028 63.100 -0.334 0.000 0.828 151 P CB -0.341 31.262 31.700 -0.162 0.000 0.783 152 I N -3.074 117.416 120.570 -0.133 0.000 2.756 152 I HA -0.166 4.002 4.170 -0.002 0.000 0.262 152 I C 1.584 177.619 176.117 -0.136 0.000 1.225 152 I CA 1.352 62.617 61.300 -0.057 0.000 1.472 152 I CB -0.970 37.005 38.000 -0.042 0.000 1.094 152 I HN -0.017 nan 8.210 nan 0.000 0.454 153 Q N 0.576 120.159 119.800 -0.361 0.000 2.389 153 Q HA 0.092 4.431 4.340 -0.002 0.000 0.204 153 Q C 1.058 176.577 176.000 -0.802 0.000 0.944 153 Q CA 1.171 56.577 55.803 -0.662 0.000 0.908 153 Q CB 0.123 28.256 28.738 -1.009 0.000 1.002 153 Q HN 0.640 nan 8.270 nan 0.000 0.493 154 F N -1.750 118.226 119.950 0.044 0.000 2.706 154 F HA 0.371 4.897 4.527 -0.001 0.000 0.313 154 F C 1.726 177.563 175.800 0.063 0.000 1.096 154 F CA -0.189 57.853 58.000 0.072 0.000 1.219 154 F CB 0.315 39.410 39.000 0.157 0.000 1.051 154 F HN -0.046 nan 8.300 nan 0.000 0.568 155 A N 0.494 123.405 122.820 0.150 0.000 2.024 155 A HA -0.246 4.073 4.320 -0.002 0.000 0.220 155 A C 2.098 179.755 177.584 0.120 0.000 1.164 155 A CA 1.991 54.158 52.037 0.216 0.000 0.643 155 A CB -0.578 18.589 19.000 0.278 0.000 0.806 155 A HN 0.476 nan 8.150 nan 0.000 0.451 156 E N 0.011 120.020 120.200 -0.318 0.000 2.347 156 E HA -0.116 4.233 4.350 -0.002 0.000 0.196 156 E C 0.679 177.334 176.600 0.093 0.000 1.008 156 E CA 0.759 56.838 56.400 -0.535 0.000 0.852 156 E CB -0.065 29.212 29.700 -0.705 0.000 0.783 156 E HN 0.603 nan 8.360 nan 0.000 0.505 157 N N 0.495 119.270 118.700 0.126 0.000 2.336 157 N HA 0.043 4.782 4.740 -0.002 0.000 0.189 157 N C 0.014 175.553 175.510 0.048 0.000 1.113 157 N CA 0.147 53.269 53.050 0.120 0.000 0.858 157 N CB 0.247 38.809 38.487 0.125 0.000 0.970 157 N HN 0.194 nan 8.380 nan 0.000 0.471 158 L N 1.742 122.972 121.223 0.012 0.000 2.540 158 L HA -0.008 4.331 4.340 -0.002 0.000 0.276 158 L C 0.811 177.459 176.870 -0.371 0.000 1.212 158 L CA 0.152 54.800 54.840 -0.320 0.000 0.893 158 L CB 0.216 41.896 42.059 -0.632 0.000 1.138 158 L HN 0.105 nan 8.230 nan 0.000 0.491 159 S N 1.453 116.844 115.700 -0.516 0.000 2.621 159 S HA 0.711 5.180 4.470 -0.002 0.000 0.302 159 S C -1.228 172.913 174.600 -0.764 0.000 1.093 159 S CA -0.897 57.071 58.200 -0.388 0.000 1.017 159 S CB 1.468 64.588 63.200 -0.133 0.000 1.077 159 S HN 0.441 nan 8.310 nan 0.000 0.517 160 W N 0.145 121.390 121.300 -0.092 0.000 2.864 160 W HA 0.737 5.396 4.660 -0.001 0.000 0.343 160 W C -0.245 176.238 176.519 -0.060 0.000 1.109 160 W CA -0.691 56.592 57.345 -0.103 0.000 1.192 160 W CB 1.880 31.262 29.460 -0.130 0.000 1.426 160 W HN 0.582 nan 8.180 nan 0.000 0.529 161 K N 1.094 121.578 120.400 0.141 0.000 2.543 161 K HA 0.491 4.810 4.320 -0.002 0.000 0.255 161 K C -1.641 174.983 176.600 0.040 0.000 0.934 161 K CA -0.880 55.450 56.287 0.071 0.000 0.810 161 K CB 2.763 35.274 32.500 0.019 0.000 1.315 161 K HN 0.204 nan 8.250 nan 0.000 0.433 162 V N 2.525 122.464 119.914 0.041 0.000 2.407 162 V HA 0.338 4.457 4.120 -0.002 0.000 0.278 162 V C -0.468 175.645 176.094 0.032 0.000 1.037 162 V CA -0.127 62.192 62.300 0.031 0.000 0.900 162 V CB 1.214 33.087 31.823 0.083 0.000 0.983 162 V HN 0.728 nan 8.190 nan 0.000 0.459 163 D N 3.746 124.154 120.400 0.014 0.000 2.419 163 D HA 0.385 5.024 4.640 -0.002 0.000 0.219 163 D C 0.430 176.724 176.300 -0.010 0.000 1.349 163 D CA 0.530 54.531 54.000 0.002 0.000 0.964 163 D CB 1.542 42.336 40.800 -0.011 0.000 1.463 163 D HN 0.850 nan 8.370 nan 0.000 0.573 164 G N 2.169 110.967 108.800 -0.004 0.000 2.149 164 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.235 164 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.235 164 G C 0.965 175.862 174.900 -0.006 0.000 1.018 164 G CA 0.484 45.577 45.100 -0.012 0.000 0.728 164 G HN 1.456 nan 8.290 nan 0.000 0.508 165 G N -1.470 107.338 108.800 0.014 0.000 2.198 165 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.260 165 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.260 165 G C 0.097 175.013 174.900 0.027 0.000 1.025 165 G CA 1.357 46.474 45.100 0.028 0.000 0.769 165 G HN 1.185 nan 8.290 nan 0.000 0.507 166 K N -1.114 119.295 120.400 0.015 0.000 2.464 166 K HA 0.632 4.951 4.320 -0.002 0.000 0.253 166 K C -0.609 175.997 176.600 0.009 0.000 0.933 166 K CA -1.090 55.204 56.287 0.011 0.000 0.801 166 K CB 2.105 34.584 32.500 -0.035 0.000 1.271 166 K HN 0.118 nan 8.250 nan 0.000 0.430 167 L N 4.803 126.041 121.223 0.025 0.000 2.295 167 L HA 0.406 4.745 4.340 -0.002 0.000 0.288 167 L C -1.150 175.835 176.870 0.192 0.000 1.079 167 L CA 0.179 55.018 54.840 -0.001 0.000 0.830 167 L CB 0.018 41.968 42.059 -0.182 0.000 1.200 167 L HN 0.506 nan 8.230 nan 0.000 0.438 168 I N 5.373 126.012 120.570 0.115 0.000 2.336 168 I HA 0.503 4.672 4.170 -0.002 0.000 0.292 168 I C 0.337 176.434 176.117 -0.033 0.000 0.991 168 I CA -0.546 60.786 61.300 0.054 0.000 1.227 168 I CB 1.495 39.468 38.000 -0.044 0.000 1.366 168 I HN 0.719 nan 8.210 nan 0.000 0.466 169 A N 5.204 127.947 122.820 -0.129 0.000 2.301 169 A HA 0.558 4.877 4.320 -0.002 0.000 0.312 169 A C -0.347 176.969 177.584 -0.447 0.000 1.182 169 A CA -0.396 51.230 52.037 -0.685 0.000 0.826 169 A CB 0.865 19.459 19.000 -0.677 0.000 1.134 169 A HN 0.749 nan 8.150 nan 0.000 0.501 170 E N 1.938 121.795 120.200 -0.572 0.000 2.158 170 E HA 0.373 4.722 4.350 -0.002 0.000 0.271 170 E C -0.917 175.497 176.600 -0.310 0.000 0.911 170 E CA -0.459 55.742 56.400 -0.331 0.000 0.767 170 E CB 0.962 30.508 29.700 -0.256 0.000 1.120 170 E HN 0.472 nan 8.360 nan 0.000 0.405 171 N N 6.098 124.686 118.700 -0.187 0.000 2.707 171 N HA 0.300 5.038 4.740 -0.002 0.000 0.235 171 N C -2.105 173.341 175.510 -0.107 0.000 1.028 171 N CA -2.469 50.503 53.050 -0.130 0.000 0.906 171 N CB 1.387 39.828 38.487 -0.076 0.000 1.131 171 N HN 0.372 nan 8.380 nan 0.000 0.509 172 P HA -0.023 nan 4.420 nan 0.000 0.237 172 P C 0.140 177.361 177.300 -0.131 0.000 1.178 172 P CA 0.437 63.476 63.100 -0.101 0.000 0.766 172 P CB 0.111 31.764 31.700 -0.079 0.000 0.876 173 S N 0.367 115.996 115.700 -0.118 0.000 2.672 173 S HA 0.403 4.872 4.470 -0.002 0.000 0.276 173 S C -1.860 172.582 174.600 -0.263 0.000 1.207 173 S CA -1.462 56.621 58.200 -0.195 0.000 1.002 173 S CB 1.136 64.321 63.200 -0.024 0.000 0.998 173 S HN -0.105 nan 8.310 nan 0.000 0.542 174 P HA 0.244 nan 4.420 nan 0.000 0.255 174 P C -0.741 176.180 177.300 -0.631 0.000 1.301 174 P CA 0.030 62.790 63.100 -0.567 0.000 0.817 174 P CB -0.411 30.878 31.700 -0.684 0.000 1.259 175 F N -0.990 118.913 119.950 -0.078 0.000 2.507 175 F HA 0.378 4.904 4.527 -0.001 0.000 0.327 175 F C 0.863 176.629 175.800 -0.056 0.000 1.068 175 F CA -1.478 56.520 58.000 -0.004 0.000 0.965 175 F CB 0.571 39.625 39.000 0.089 0.000 1.192 175 F HN -0.270 nan 8.300 nan 0.000 0.476 176 Y N 2.627 123.016 120.300 0.148 0.000 2.632 176 Y HA 0.076 4.625 4.550 -0.002 0.000 0.329 176 Y C 0.443 176.423 175.900 0.134 0.000 1.174 176 Y CA 0.017 58.155 58.100 0.064 0.000 1.469 176 Y CB 0.290 38.688 38.460 -0.105 0.000 1.242 176 Y HN 0.236 nan 8.280 nan 0.000 0.540 177 M N 4.354 124.111 119.600 0.262 0.000 2.206 177 M HA 0.148 4.627 4.480 -0.002 0.000 0.353 177 M C -0.728 175.732 176.300 0.266 0.000 1.242 177 M CA -0.225 55.223 55.300 0.245 0.000 1.179 177 M CB -0.205 32.513 32.600 0.196 0.000 1.374 177 M HN 0.591 nan 8.290 nan 0.000 0.427 178 N N 3.893 122.731 118.700 0.230 0.000 2.663 178 N HA 0.301 5.040 4.740 -0.002 0.000 0.250 178 N C -0.335 175.296 175.510 0.201 0.000 1.129 178 N CA -0.175 52.996 53.050 0.201 0.000 0.995 178 N CB 0.515 39.067 38.487 0.109 0.000 1.324 178 N HN 0.559 nan 8.380 nan 0.000 0.512 179 I N 0.841 121.555 120.570 0.240 0.000 2.668 179 I HA -0.020 4.149 4.170 -0.002 0.000 0.285 179 I C 1.507 177.738 176.117 0.190 0.000 1.168 179 I CA 0.264 61.717 61.300 0.255 0.000 1.424 179 I CB 0.770 38.944 38.000 0.290 0.000 1.377 179 I HN 0.626 nan 8.210 nan 0.000 0.560 180 G N 5.310 114.212 108.800 0.170 0.000 2.939 180 G HA2 0.083 4.042 3.960 -0.002 0.000 0.216 180 G HA3 0.083 4.042 3.960 -0.002 0.000 0.216 180 G C 0.263 175.226 174.900 0.105 0.000 1.125 180 G CA 0.066 45.238 45.100 0.121 0.000 0.766 180 G HN 0.667 nan 8.290 nan 0.000 0.541 181 E N -0.422 119.851 120.200 0.122 0.000 2.335 181 E HA 0.528 4.877 4.350 -0.002 0.000 0.280 181 E C -2.357 174.306 176.600 0.105 0.000 0.918 181 E CA -0.778 55.675 56.400 0.089 0.000 0.765 181 E CB 2.255 31.990 29.700 0.057 0.000 1.218 181 E HN 0.005 nan 8.360 nan 0.000 0.425 182 L N 3.402 124.653 121.223 0.048 0.000 2.562 182 L HA 0.526 4.865 4.340 -0.002 0.000 0.266 182 L C -1.533 175.321 176.870 -0.026 0.000 0.949 182 L CA 0.009 54.843 54.840 -0.010 0.000 0.879 182 L CB 2.029 44.002 42.059 -0.144 0.000 1.278 182 L HN 0.599 nan 8.230 nan 0.000 0.404 183 T N 2.304 116.847 114.554 -0.018 0.000 2.886 183 T HA 0.704 5.053 4.350 -0.002 0.000 0.292 183 T C -1.462 173.278 174.700 0.066 0.000 1.012 183 T CA -0.397 61.711 62.100 0.013 0.000 0.982 183 T CB 1.111 69.982 68.868 0.005 0.000 1.018 183 T HN 0.402 nan 8.240 nan 0.000 0.451 184 F N 3.263 123.150 119.950 -0.105 0.000 2.507 184 F HA 0.623 5.149 4.527 -0.002 0.000 0.328 184 F C 0.895 176.662 175.800 -0.055 0.000 1.136 184 F CA -0.283 57.656 58.000 -0.102 0.000 0.930 184 F CB 1.305 40.242 39.000 -0.106 0.000 1.166 184 F HN 1.155 nan 8.300 nan 0.000 0.436 185 G N 3.390 111.841 108.800 -0.582 0.000 2.258 185 G HA2 0.058 4.017 3.960 -0.002 0.000 0.274 185 G HA3 0.058 4.017 3.960 -0.002 0.000 0.274 185 G C 1.133 175.902 174.900 -0.218 0.000 1.021 185 G CA 0.859 45.674 45.100 -0.476 0.000 0.798 185 G HN 2.261 nan 8.290 nan 0.000 0.507 186 G N -1.771 106.950 108.800 -0.132 0.000 2.199 186 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.254 186 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.254 186 G C 0.303 175.175 174.900 -0.047 0.000 0.982 186 G CA 1.087 46.141 45.100 -0.076 0.000 0.632 186 G HN 1.052 nan 8.290 nan 0.000 0.529 187 K N 0.947 121.323 120.400 -0.041 0.000 2.182 187 K HA 0.587 4.906 4.320 -0.002 0.000 0.262 187 K C 0.407 177.022 176.600 0.026 0.000 0.957 187 K CA 0.071 56.356 56.287 -0.003 0.000 0.842 187 K CB 1.791 34.293 32.500 0.003 0.000 1.099 187 K HN 0.283 nan 8.250 nan 0.000 0.438 188 S N 3.710 119.426 115.700 0.026 0.000 2.528 188 S HA 0.265 4.733 4.470 -0.002 0.000 0.277 188 S C 0.056 174.687 174.600 0.051 0.000 1.297 188 S CA -0.662 57.558 58.200 0.032 0.000 1.052 188 S CB 0.225 63.442 63.200 0.028 0.000 0.917 188 S HN 0.374 nan 8.310 nan 0.000 0.492 189 I N 5.682 126.277 120.570 0.042 0.000 2.378 189 I HA 0.415 4.584 4.170 -0.002 0.000 0.291 189 I C -2.177 173.990 176.117 0.083 0.000 0.992 189 I CA -2.927 58.409 61.300 0.060 0.000 1.154 189 I CB 0.985 38.982 38.000 -0.005 0.000 1.315 189 I HN 0.532 nan 8.210 nan 0.000 0.448 190 P HA 0.088 nan 4.420 nan 0.000 0.267 190 P C -0.054 177.408 177.300 0.269 0.000 1.209 190 P CA 0.069 63.272 63.100 0.171 0.000 0.763 190 P CB 0.562 32.365 31.700 0.171 0.000 0.816 191 S N 2.740 118.580 115.700 0.233 0.000 2.707 191 S HA 0.493 4.962 4.470 -0.002 0.000 0.276 191 S C -0.276 174.569 174.600 0.409 0.000 1.179 191 S CA -0.364 58.028 58.200 0.320 0.000 0.992 191 S CB 1.243 64.553 63.200 0.184 0.000 1.030 191 S HN 0.724 nan 8.310 nan 0.000 0.554 192 H N -0.403 118.848 119.070 0.302 0.000 3.042 192 H HA 0.260 4.815 4.556 -0.002 0.000 0.346 192 H C -1.628 173.625 175.328 -0.125 0.000 1.294 192 H CA -0.760 55.224 56.048 -0.106 0.000 1.141 192 H CB 1.156 30.614 29.762 -0.506 0.000 1.872 192 H HN 0.850 nan 8.280 nan 0.000 0.541 193 Y N 1.850 121.965 120.300 -0.308 0.000 2.397 193 Y HA 0.372 4.921 4.550 -0.002 0.000 0.335 193 Y C -0.176 175.725 175.900 0.001 0.000 1.213 193 Y CA -0.926 57.130 58.100 -0.073 0.000 1.391 193 Y CB 0.179 38.590 38.460 -0.082 0.000 1.293 193 Y HN 0.205 nan 8.280 nan 0.000 0.557 194 I N 4.539 125.309 120.570 0.334 0.000 2.321 194 I HA 0.333 4.502 4.170 -0.002 0.000 0.291 194 I C -2.532 173.742 176.117 0.261 0.000 0.998 194 I CA -2.765 58.692 61.300 0.262 0.000 1.227 194 I CB 0.798 38.882 38.000 0.139 0.000 1.368 194 I HN 0.484 nan 8.210 nan 0.000 0.466 195 P HA 0.246 nan 4.420 nan 0.000 0.274 195 P C -2.583 174.531 177.300 -0.308 0.000 1.246 195 P CA -1.503 61.491 63.100 -0.177 0.000 0.795 195 P CB -0.386 31.352 31.700 0.063 0.000 1.006 196 P HA 0.019 nan 4.420 nan 0.000 0.268 196 P C -0.354 176.819 177.300 -0.213 0.000 1.204 196 P CA 0.169 63.061 63.100 -0.346 0.000 0.768 196 P CB 0.021 31.477 31.700 -0.407 0.000 0.842 197 K N -0.922 119.380 120.400 -0.163 0.000 3.077 197 K HA -0.127 4.192 4.320 -0.002 0.000 0.264 197 K C 0.310 176.854 176.600 -0.094 0.000 1.008 197 K CA 0.706 56.918 56.287 -0.126 0.000 0.740 197 K CB -1.756 30.669 32.500 -0.123 0.000 1.273 197 K HN 0.590 nan 8.250 nan 0.000 0.477 198 S N -1.405 114.246 115.700 -0.081 0.000 2.800 198 S HA 0.687 5.156 4.470 -0.002 0.000 0.293 198 S C -1.134 173.445 174.600 -0.033 0.000 1.209 198 S CA -0.001 58.173 58.200 -0.042 0.000 0.884 198 S CB 1.913 65.109 63.200 -0.006 0.000 1.244 198 S HN 0.380 nan 8.310 nan 0.000 0.540 199 T N -1.149 113.409 114.554 0.008 0.000 2.865 199 T HA 0.725 5.074 4.350 -0.002 0.000 0.294 199 T C -1.767 173.002 174.700 0.115 0.000 1.119 199 T CA -0.621 61.474 62.100 -0.008 0.000 1.007 199 T CB 1.672 70.493 68.868 -0.078 0.000 1.225 199 T HN 0.696 nan 8.240 nan 0.000 0.515 200 W N 0.534 121.728 121.300 -0.176 0.000 3.274 200 W HA 0.623 5.282 4.660 -0.002 0.000 0.327 200 W C -1.632 174.681 176.519 -0.342 0.000 1.172 200 W CA -1.021 56.148 57.345 -0.294 0.000 1.217 200 W CB 2.139 31.382 29.460 -0.361 0.000 1.376 200 W HN 1.120 nan 8.180 nan 0.000 0.507 201 A N 4.793 127.059 122.820 -0.923 0.000 2.304 201 A HA 0.774 5.093 4.320 -0.002 0.000 0.323 201 A C -1.755 175.447 177.584 -0.635 0.000 1.195 201 A CA -0.292 51.412 52.037 -0.554 0.000 0.826 201 A CB 0.581 19.313 19.000 -0.446 0.000 1.184 201 A HN 0.430 nan 8.150 nan 0.000 0.496 202 F N 0.841 120.771 119.950 -0.034 0.000 2.507 202 F HA 0.334 4.861 4.527 -0.001 0.000 0.327 202 F C 0.471 176.274 175.800 0.006 0.000 1.068 202 F CA -0.449 57.587 58.000 0.060 0.000 0.965 202 F CB 1.643 40.736 39.000 0.156 0.000 1.192 202 F HN 0.523 nan 8.300 nan 0.000 0.476 203 D N 2.013 122.534 120.400 0.200 0.000 2.313 203 D HA 0.254 4.893 4.640 -0.002 0.000 0.247 203 D C -0.141 176.248 176.300 0.148 0.000 1.094 203 D CA -0.120 53.951 54.000 0.118 0.000 0.925 203 D CB 1.476 42.326 40.800 0.084 0.000 1.188 203 D HN 0.253 nan 8.370 nan 0.000 0.430 204 L N 2.528 123.823 121.223 0.120 0.000 2.397 204 L HA 0.223 4.562 4.340 -0.002 0.000 0.271 204 L C -1.563 175.394 176.870 0.145 0.000 1.148 204 L CA -1.354 53.580 54.840 0.157 0.000 0.825 204 L CB 0.277 42.427 42.059 0.151 0.000 1.117 204 L HN 0.234 nan 8.230 nan 0.000 0.456 214 V N 0.260 120.282 119.914 0.179 0.000 2.481 214 V HA 0.708 4.826 4.120 -0.002 0.000 0.286 214 V C 0.491 176.619 176.094 0.057 0.000 1.042 214 V CA -0.405 61.910 62.300 0.025 0.000 0.928 214 V CB 1.477 32.960 31.823 -0.567 0.000 0.986 214 V HN 0.662 nan 8.190 nan 0.000 0.462 215 S N 3.308 119.035 115.700 0.045 0.000 2.513 215 S HA 0.848 5.316 4.470 -0.002 0.000 0.299 215 S C -1.137 173.575 174.600 0.188 0.000 1.087 215 S CA -0.628 57.615 58.200 0.071 0.000 1.012 215 S CB 1.502 64.689 63.200 -0.021 0.000 1.044 215 S HN 0.916 nan 8.310 nan 0.000 0.485 216 W N 1.952 123.232 121.300 -0.033 0.000 3.213 216 W HA 0.765 5.424 4.660 -0.001 0.000 0.318 216 W C -1.667 174.917 176.519 0.109 0.000 1.248 216 W CA -1.006 56.361 57.345 0.036 0.000 1.187 216 W CB 0.742 30.269 29.460 0.111 0.000 1.403 216 W HN 0.482 nan 8.180 nan 0.000 0.556 217 R N 3.044 123.677 120.500 0.222 0.000 2.686 217 R HA 0.674 5.013 4.340 -0.002 0.000 0.283 217 R C -0.211 176.270 176.300 0.300 0.000 0.978 217 R CA -1.071 55.118 56.100 0.149 0.000 0.897 217 R CB 2.560 32.886 30.300 0.043 0.000 1.192 217 R HN 0.713 nan 8.270 nan 0.000 0.457 218 I N -1.101 119.649 120.570 0.302 0.000 2.918 218 I HA 0.521 4.690 4.170 -0.002 0.000 0.316 218 I C -0.323 175.883 176.117 0.147 0.000 1.001 218 I CA -0.913 60.541 61.300 0.256 0.000 1.142 218 I CB 0.954 39.123 38.000 0.281 0.000 1.356 218 I HN 0.431 nan 8.210 nan 0.000 0.524 219 I N 3.593 124.235 120.570 0.120 0.000 2.315 219 I HA 0.206 4.375 4.170 -0.002 0.000 0.291 219 I C -0.009 176.137 176.117 0.048 0.000 1.006 219 I CA -0.498 60.843 61.300 0.069 0.000 1.265 219 I CB 0.790 38.824 38.000 0.056 0.000 1.387 219 I HN 0.752 nan 8.210 nan 0.000 0.475 220 N N 4.390 123.105 118.700 0.025 0.000 2.263 220 N HA -0.010 4.729 4.740 -0.002 0.000 0.239 220 N C 0.383 175.883 175.510 -0.018 0.000 1.317 220 N CA -0.214 52.836 53.050 -0.001 0.000 0.909 220 N CB 0.398 38.878 38.487 -0.013 0.000 1.171 220 N HN 0.389 nan 8.380 nan 0.000 0.492 221 D N -1.217 119.161 120.400 -0.037 0.000 2.351 221 D HA -0.097 4.542 4.640 -0.002 0.000 0.216 221 D C 0.614 176.893 176.300 -0.035 0.000 0.968 221 D CA 1.158 55.133 54.000 -0.042 0.000 0.899 221 D CB -0.048 40.721 40.800 -0.052 0.000 0.907 221 D HN 0.548 nan 8.370 nan 0.000 0.514 222 Q N -1.258 118.526 119.800 -0.027 0.000 2.247 222 Q HA 0.351 4.690 4.340 -0.002 0.000 0.211 222 Q C 1.219 177.210 176.000 -0.016 0.000 0.861 222 Q CA 0.412 56.202 55.803 -0.023 0.000 0.949 222 Q CB 1.087 29.812 28.738 -0.021 0.000 1.115 222 Q HN 0.194 nan 8.270 nan 0.000 0.507 223 G N -0.980 107.812 108.800 -0.013 0.000 2.176 223 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.232 223 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.232 223 G C 0.339 175.241 174.900 0.003 0.000 0.986 223 G CA -0.315 44.782 45.100 -0.004 0.000 0.643 223 G HN 0.539 nan 8.290 nan 0.000 0.522 224 G N -0.485 108.316 108.800 0.000 0.000 2.412 224 G HA2 0.608 4.567 3.960 -0.002 0.000 0.318 224 G HA3 0.608 4.567 3.960 -0.002 0.000 0.318 224 G C 0.191 175.097 174.900 0.009 0.000 1.146 224 G CA -0.844 44.257 45.100 0.001 0.000 0.882 224 G HN 0.538 nan 8.290 nan 0.000 0.501 225 L N 1.717 122.944 121.223 0.008 0.000 2.477 225 L HA 0.077 4.416 4.340 -0.002 0.000 0.272 225 L C 0.588 177.457 176.870 -0.002 0.000 1.157 225 L CA -0.291 54.557 54.840 0.012 0.000 0.889 225 L CB 0.693 42.756 42.059 0.006 0.000 1.158 225 L HN 0.593 nan 8.230 nan 0.000 0.473 226 D N 3.150 123.557 120.400 0.012 0.000 2.414 226 D HA 0.144 4.783 4.640 -0.002 0.000 0.259 226 D C 0.295 176.554 176.300 -0.068 0.000 1.269 226 D CA -0.383 53.614 54.000 -0.005 0.000 1.028 226 D CB 0.690 41.519 40.800 0.049 0.000 1.093 226 D HN 0.442 nan 8.370 nan 0.000 0.545 227 R N 0.124 120.545 120.500 -0.130 0.000 2.738 227 R HA 0.293 4.632 4.340 -0.002 0.000 0.268 227 R C -0.431 175.575 176.300 -0.489 0.000 1.062 227 R CA -0.713 55.215 56.100 -0.288 0.000 1.158 227 R CB 0.146 30.243 30.300 -0.339 0.000 1.046 227 R HN 0.342 nan 8.270 nan 0.000 0.493 228 L N 2.521 123.429 121.223 -0.524 0.000 2.319 228 L HA 0.268 4.607 4.340 -0.002 0.000 0.280 228 L C -1.272 175.045 176.870 -0.921 0.000 1.099 228 L CA -0.021 54.484 54.840 -0.558 0.000 0.828 228 L CB 0.200 42.059 42.059 -0.333 0.000 1.150 228 L HN 0.527 nan 8.230 nan 0.000 0.442 229 Y N 2.649 122.499 120.300 -0.751 0.000 2.457 229 Y HA 0.677 5.226 4.550 -0.002 0.000 0.333 229 Y C 0.413 175.777 175.900 -0.893 0.000 1.119 229 Y CA -0.517 56.990 58.100 -0.989 0.000 1.143 229 Y CB 2.078 39.556 38.460 -1.636 0.000 1.230 229 Y HN 0.528 nan 8.280 nan 0.000 0.469 230 S N 1.980 117.491 115.700 -0.316 0.000 2.572 230 S HA 0.575 5.043 4.470 -0.002 0.000 0.274 230 S C -1.239 173.447 174.600 0.144 0.000 1.150 230 S CA -1.060 57.105 58.200 -0.057 0.000 0.944 230 S CB 1.701 64.867 63.200 -0.057 0.000 1.071 230 S HN 0.518 nan 8.310 nan 0.000 0.479 231 K N 1.315 121.872 120.400 0.261 0.000 2.556 231 K HA 0.444 4.763 4.320 -0.002 0.000 0.274 231 K C -1.609 175.118 176.600 0.211 0.000 0.966 231 K CA -0.900 55.564 56.287 0.295 0.000 0.865 231 K CB 1.332 34.135 32.500 0.506 0.000 1.444 231 K HN 0.448 nan 8.250 nan 0.000 0.433 232 N N 0.997 119.812 118.700 0.192 0.000 2.455 232 N HA 0.211 4.950 4.740 -0.002 0.000 0.280 232 N C -0.124 175.512 175.510 0.210 0.000 1.055 232 N CA -0.366 52.791 53.050 0.177 0.000 0.961 232 N CB 1.343 39.910 38.487 0.132 0.000 1.121 232 N HN 0.226 nan 8.380 nan 0.000 0.476 233 V N 0.000 120.055 119.914 0.236 0.000 2.409 233 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 233 V CA 0.000 62.437 62.300 0.227 0.000 1.235 233 V CB 0.000 31.963 31.823 0.233 0.000 1.184 233 V HN 0.000 nan 8.190 nan 0.000 0.556