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 1yi5_1_C DATA FIRST_RESID 1 DATA SEQUENCE LDRADILYNI RQTSRPDVIP TQRDRPVAVS VSLKFINILE VNEITNEVDV DATA SEQUENCE VFWQQTTWSD RTLAWNSSHS PDQVSVPISS LWVPDLAAYN AISKPEVLTP DATA SEQUENCE QLARVVSDGE VLYMPSIRQR FScDVSGVDT ESGATcRIKI GSWTHHSREI DATA SEQUENCE SVDPTXXXSD DSEYFSQYSR FEILDVTQKK NSVTYSCCPE AYEDVEVSLN DATA SEQUENCE FRKKGR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.875 176.870 0.008 0.000 1.165 1 L CA 0.000 54.855 54.840 0.025 0.000 0.813 1 L CB 0.000 42.100 42.059 0.068 0.000 0.961 2 D N 3.279 123.661 120.400 -0.029 0.000 2.477 2 D HA 0.424 5.064 4.640 -0.000 0.000 0.234 2 D C 0.514 176.766 176.300 -0.081 0.000 1.048 2 D CA -0.628 53.350 54.000 -0.038 0.000 0.959 2 D CB 2.109 42.891 40.800 -0.031 0.000 1.408 2 D HN 0.510 nan 8.370 nan 0.000 0.496 3 R N 0.979 121.437 120.500 -0.070 0.000 2.159 3 R HA -0.255 4.085 4.340 -0.000 0.000 0.249 3 R C 2.112 178.345 176.300 -0.112 0.000 1.136 3 R CA 2.276 58.319 56.100 -0.095 0.000 0.951 3 R CB -1.067 29.201 30.300 -0.053 0.000 0.876 3 R HN 0.567 nan 8.270 nan 0.000 0.440 4 A N 1.839 124.609 122.820 -0.082 0.000 1.873 4 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 4 A C 1.728 179.273 177.584 -0.066 0.000 1.193 4 A CA 2.038 54.029 52.037 -0.078 0.000 0.629 4 A CB -0.535 18.414 19.000 -0.086 0.000 0.826 4 A HN 0.239 nan 8.150 nan 0.000 0.447 5 D N -0.486 119.876 120.400 -0.064 0.000 2.310 5 D HA -0.041 4.599 4.640 -0.000 0.000 0.212 5 D C 1.717 177.994 176.300 -0.038 0.000 0.965 5 D CA 0.693 54.696 54.000 0.005 0.000 0.879 5 D CB -0.210 40.592 40.800 0.002 0.000 0.921 5 D HN 0.560 nan 8.370 nan 0.000 0.510 6 I N -0.008 120.444 120.570 -0.196 0.000 2.333 6 I HA -0.167 4.003 4.170 -0.000 0.000 0.246 6 I C 2.175 178.133 176.117 -0.265 0.000 1.106 6 I CA 0.476 61.533 61.300 -0.406 0.000 1.411 6 I CB 0.055 37.595 38.000 -0.767 0.000 1.082 6 I HN -0.064 nan 8.210 nan 0.000 0.420 7 L N -0.557 120.571 121.223 -0.158 0.000 2.191 7 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 7 L C 2.577 179.462 176.870 0.025 0.000 1.103 7 L CA 1.133 55.932 54.840 -0.068 0.000 0.769 7 L CB -0.650 41.382 42.059 -0.045 0.000 0.908 7 L HN 0.269 nan 8.230 nan 0.000 0.438 8 Y N 1.102 121.341 120.300 -0.102 0.000 2.200 8 Y HA -0.236 4.314 4.550 -0.000 0.000 0.290 8 Y C 2.386 178.251 175.900 -0.058 0.000 1.137 8 Y CA 1.362 59.421 58.100 -0.068 0.000 1.163 8 Y CB -0.333 38.087 38.460 -0.066 0.000 0.988 8 Y HN 0.199 nan 8.280 nan 0.000 0.518 9 N N 0.362 119.024 118.700 -0.063 0.000 2.025 9 N HA -0.203 4.537 4.740 -0.000 0.000 0.194 9 N C 1.997 177.454 175.510 -0.088 0.000 1.044 9 N CA 2.243 55.214 53.050 -0.132 0.000 0.851 9 N CB -0.622 37.809 38.487 -0.093 0.000 1.036 9 N HN 0.407 nan 8.380 nan 0.000 0.422 10 I N 0.398 120.938 120.570 -0.049 0.000 2.142 10 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 10 I C 2.550 178.669 176.117 0.004 0.000 1.078 10 I CA 0.921 62.221 61.300 -0.001 0.000 1.343 10 I CB -0.210 37.795 38.000 0.009 0.000 1.046 10 I HN 0.138 nan 8.210 nan 0.000 0.405 11 R N 0.668 121.169 120.500 0.001 0.000 2.091 11 R HA -0.268 4.072 4.340 -0.000 0.000 0.238 11 R C 2.331 178.628 176.300 -0.005 0.000 1.136 11 R CA 2.083 58.190 56.100 0.012 0.000 0.959 11 R CB -0.187 30.131 30.300 0.031 0.000 0.856 11 R HN 0.400 nan 8.270 nan 0.000 0.437 12 Q N -0.776 118.994 119.800 -0.050 0.000 2.212 12 Q HA -0.054 4.286 4.340 -0.000 0.000 0.199 12 Q C 1.116 177.072 176.000 -0.073 0.000 0.950 12 Q CA 1.689 57.441 55.803 -0.084 0.000 0.863 12 Q CB 0.456 29.068 28.738 -0.210 0.000 0.944 12 Q HN 0.468 nan 8.270 nan 0.000 0.465 13 T N -2.675 111.837 114.554 -0.069 0.000 3.001 13 T HA 0.223 4.573 4.350 -0.000 0.000 0.251 13 T C 0.682 175.379 174.700 -0.005 0.000 1.040 13 T CA 0.011 62.085 62.100 -0.044 0.000 0.985 13 T CB 0.617 69.451 68.868 -0.058 0.000 1.011 13 T HN 0.047 nan 8.240 nan 0.000 0.509 14 S N 1.397 117.106 115.700 0.015 0.000 2.585 14 S HA 0.537 5.007 4.470 -0.000 0.000 0.277 14 S C -0.536 174.098 174.600 0.056 0.000 1.241 14 S CA -0.922 57.307 58.200 0.048 0.000 1.041 14 S CB 0.482 63.731 63.200 0.081 0.000 0.987 14 S HN 0.419 nan 8.310 nan 0.000 0.512 15 R N 3.951 124.497 120.500 0.077 0.000 2.358 15 R HA 0.300 4.640 4.340 -0.000 0.000 0.309 15 R C -2.239 174.142 176.300 0.135 0.000 1.026 15 R CA -1.896 54.252 56.100 0.079 0.000 0.909 15 R CB 1.124 31.459 30.300 0.057 0.000 1.153 15 R HN 0.405 nan 8.270 nan 0.000 0.515 16 P HA -0.225 nan 4.420 nan 0.000 0.218 16 P C 0.092 177.498 177.300 0.176 0.000 1.154 16 P CA 1.529 64.703 63.100 0.123 0.000 0.872 16 P CB 0.216 31.947 31.700 0.051 0.000 0.790 17 D N -0.593 119.902 120.400 0.157 0.000 2.483 17 D HA 0.287 4.927 4.640 -0.000 0.000 0.281 17 D C -1.346 175.070 176.300 0.192 0.000 1.174 17 D CA -0.342 53.786 54.000 0.212 0.000 0.938 17 D CB -0.130 40.747 40.800 0.128 0.000 1.002 17 D HN -0.265 nan 8.370 nan 0.000 0.501 18 V N 4.580 124.632 119.914 0.230 0.000 2.555 18 V HA 0.212 4.332 4.120 -0.000 0.000 0.283 18 V C 0.268 176.298 176.094 -0.106 0.000 1.020 18 V CA -0.938 61.409 62.300 0.078 0.000 0.883 18 V CB 1.608 33.445 31.823 0.023 0.000 1.030 18 V HN 0.422 nan 8.190 nan 0.000 0.448 19 I N 7.396 127.850 120.570 -0.193 0.000 2.752 19 I HA 0.143 4.313 4.170 -0.000 0.000 0.286 19 I C -1.739 173.927 176.117 -0.753 0.000 1.180 19 I CA -0.963 59.837 61.300 -0.834 0.000 1.404 19 I CB 1.143 38.885 38.000 -0.430 0.000 1.389 19 I HN 0.438 nan 8.210 nan 0.000 0.549 20 P HA -0.021 nan 4.420 nan 0.000 0.257 20 P C -0.501 176.564 177.300 -0.392 0.000 1.359 20 P CA 0.197 62.986 63.100 -0.518 0.000 1.239 20 P CB -0.181 31.242 31.700 -0.461 0.000 1.549 21 T N 3.076 117.460 114.554 -0.282 0.000 2.869 21 T HA 0.160 4.510 4.350 -0.000 0.000 0.295 21 T C -0.187 174.430 174.700 -0.138 0.000 0.987 21 T CA -0.354 61.624 62.100 -0.203 0.000 1.109 21 T CB 0.155 68.931 68.868 -0.154 0.000 0.932 21 T HN 0.220 nan 8.240 nan 0.000 0.518 22 Q N 4.139 123.870 119.800 -0.114 0.000 2.413 22 Q HA 0.310 4.650 4.340 -0.000 0.000 0.258 22 Q C -0.378 175.583 176.000 -0.064 0.000 1.037 22 Q CA -0.795 54.963 55.803 -0.075 0.000 0.764 22 Q CB 1.350 30.051 28.738 -0.062 0.000 1.217 22 Q HN 0.644 nan 8.270 nan 0.000 0.490 23 R N 1.589 122.057 120.500 -0.054 0.000 3.097 23 R HA -0.231 4.109 4.340 -0.000 0.000 0.253 23 R C 0.242 176.519 176.300 -0.039 0.000 0.766 23 R CA 1.056 57.129 56.100 -0.044 0.000 1.062 23 R CB -0.326 29.956 30.300 -0.031 0.000 0.935 23 R HN 0.705 nan 8.270 nan 0.000 0.388 24 D N -0.242 120.134 120.400 -0.040 0.000 2.978 24 D HA -0.231 4.408 4.640 -0.000 0.000 0.205 24 D C -0.591 175.688 176.300 -0.036 0.000 1.093 24 D CA 1.609 55.591 54.000 -0.031 0.000 1.006 24 D CB -0.165 40.625 40.800 -0.017 0.000 1.116 24 D HN 0.533 nan 8.370 nan 0.000 0.419 25 R N 0.387 120.858 120.500 -0.048 0.000 2.295 25 R HA 0.386 4.726 4.340 -0.000 0.000 0.324 25 R C -2.230 174.026 176.300 -0.073 0.000 0.968 25 R CA -1.709 54.362 56.100 -0.048 0.000 0.837 25 R CB 1.334 31.609 30.300 -0.041 0.000 1.133 25 R HN 0.044 nan 8.270 nan 0.000 0.450 26 P HA 0.005 nan 4.420 nan 0.000 0.280 26 P C -0.620 176.619 177.300 -0.102 0.000 1.278 26 P CA -0.300 62.742 63.100 -0.096 0.000 0.787 26 P CB 0.504 32.167 31.700 -0.060 0.000 1.163 27 V N -0.113 119.726 119.914 -0.124 0.000 2.370 27 V HA 0.383 4.503 4.120 -0.000 0.000 0.279 27 V C 0.696 176.799 176.094 0.015 0.000 1.029 27 V CA -0.765 61.474 62.300 -0.103 0.000 0.870 27 V CB 0.385 32.053 31.823 -0.257 0.000 0.984 27 V HN 0.645 nan 8.190 nan 0.000 0.451 28 A N 5.810 128.667 122.820 0.062 0.000 2.544 28 A HA 0.506 4.826 4.320 -0.000 0.000 0.301 28 A C -0.102 177.594 177.584 0.186 0.000 1.368 28 A CA -0.113 51.984 52.037 0.101 0.000 1.045 28 A CB -0.316 18.733 19.000 0.082 0.000 1.129 28 A HN 0.670 nan 8.150 nan 0.000 0.540 29 V N 2.994 123.022 119.914 0.191 0.000 2.407 29 V HA 0.457 4.577 4.120 -0.000 0.000 0.278 29 V C 0.672 176.888 176.094 0.204 0.000 1.037 29 V CA -0.191 62.267 62.300 0.262 0.000 0.900 29 V CB 1.526 33.497 31.823 0.246 0.000 0.983 29 V HN 0.845 nan 8.190 nan 0.000 0.459 30 S N 5.280 121.110 115.700 0.216 0.000 2.498 30 S HA 0.683 5.153 4.470 -0.000 0.000 0.324 30 S C -0.746 173.952 174.600 0.164 0.000 1.071 30 S CA -0.477 57.816 58.200 0.156 0.000 1.113 30 S CB 1.037 64.308 63.200 0.119 0.000 0.976 30 S HN 0.447 nan 8.310 nan 0.000 0.462 31 V N 3.623 123.623 119.914 0.143 0.000 2.850 31 V HA 0.897 5.017 4.120 -0.000 0.000 0.315 31 V C 0.172 176.334 176.094 0.113 0.000 1.064 31 V CA -0.645 61.739 62.300 0.139 0.000 0.979 31 V CB 1.897 33.803 31.823 0.139 0.000 1.039 31 V HN 0.900 nan 8.190 nan 0.000 0.452 32 S N 2.202 117.971 115.700 0.114 0.000 2.542 32 S HA 0.591 5.061 4.470 -0.000 0.000 0.276 32 S C -1.746 172.927 174.600 0.122 0.000 1.148 32 S CA -0.632 57.633 58.200 0.108 0.000 0.886 32 S CB 1.170 64.428 63.200 0.098 0.000 1.109 32 S HN 0.586 nan 8.310 nan 0.000 0.458 33 L N 4.361 125.655 121.223 0.120 0.000 2.272 33 L HA 0.555 4.895 4.340 -0.000 0.000 0.289 33 L C -0.184 176.752 176.870 0.111 0.000 1.032 33 L CA -0.722 54.165 54.840 0.078 0.000 0.810 33 L CB 1.385 43.401 42.059 -0.072 0.000 1.205 33 L HN 0.534 nan 8.230 nan 0.000 0.422 34 K N 4.370 124.807 120.400 0.062 0.000 2.316 34 K HA 0.392 4.712 4.320 -0.000 0.000 0.267 34 K C -0.821 175.741 176.600 -0.064 0.000 1.025 34 K CA -0.508 55.802 56.287 0.039 0.000 0.896 34 K CB 1.355 33.840 32.500 -0.026 0.000 1.124 34 K HN 0.214 nan 8.250 nan 0.000 0.451 35 F N 3.604 123.534 119.950 -0.033 0.000 2.438 35 F HA 0.123 4.650 4.527 -0.000 0.000 0.356 35 F C 1.729 177.623 175.800 0.157 0.000 1.099 35 F CA -0.306 57.718 58.000 0.041 0.000 1.185 35 F CB 0.562 39.517 39.000 -0.076 0.000 1.115 35 F HN 0.364 nan 8.300 nan 0.000 0.526 36 I N 1.448 122.142 120.570 0.207 0.000 2.947 36 I HA 0.067 4.237 4.170 -0.000 0.000 0.263 36 I C 0.323 176.422 176.117 -0.030 0.000 1.130 36 I CA 0.805 62.112 61.300 0.012 0.000 1.448 36 I CB -0.243 37.598 38.000 -0.264 0.000 1.222 36 I HN 0.455 nan 8.210 nan 0.000 0.453 37 N N 0.655 119.444 118.700 0.147 0.000 2.493 37 N HA 0.343 5.083 4.740 -0.000 0.000 0.279 37 N C -1.353 174.285 175.510 0.214 0.000 1.082 37 N CA -0.277 52.767 53.050 -0.010 0.000 0.963 37 N CB 2.388 40.834 38.487 -0.068 0.000 1.627 37 N HN -0.085 nan 8.380 nan 0.000 0.499 38 I N 4.495 125.227 120.570 0.271 0.000 2.304 38 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 38 I C 1.240 177.443 176.117 0.144 0.000 1.018 38 I CA -0.310 61.042 61.300 0.087 0.000 1.260 38 I CB 1.288 39.148 38.000 -0.234 0.000 1.390 38 I HN 0.435 nan 8.210 nan 0.000 0.475 39 L N 4.970 126.253 121.223 0.101 0.000 2.327 39 L HA 0.238 4.578 4.340 -0.000 0.000 0.192 39 L C 0.615 177.608 176.870 0.205 0.000 1.158 39 L CA 0.376 55.312 54.840 0.159 0.000 0.813 39 L CB 0.076 42.200 42.059 0.109 0.000 1.021 39 L HN 0.526 nan 8.230 nan 0.000 0.481 40 E N 0.042 120.314 120.200 0.120 0.000 2.179 40 E HA 0.490 4.840 4.350 -0.000 0.000 0.275 40 E C -1.372 175.282 176.600 0.090 0.000 0.945 40 E CA -0.372 56.108 56.400 0.132 0.000 0.792 40 E CB 2.646 32.399 29.700 0.088 0.000 1.125 40 E HN -0.111 nan 8.360 nan 0.000 0.397 41 V N 3.064 123.075 119.914 0.162 0.000 2.760 41 V HA 0.352 4.471 4.120 -0.000 0.000 0.309 41 V C -0.673 175.512 176.094 0.153 0.000 1.077 41 V CA -0.949 61.424 62.300 0.122 0.000 0.910 41 V CB 2.067 33.952 31.823 0.103 0.000 1.008 41 V HN 0.585 nan 8.190 nan 0.000 0.424 42 N N 2.594 121.363 118.700 0.113 0.000 2.690 42 N HA 0.170 4.910 4.740 -0.000 0.000 0.255 42 N C 0.829 176.389 175.510 0.082 0.000 1.195 42 N CA -0.307 52.800 53.050 0.096 0.000 0.790 42 N CB 1.446 39.978 38.487 0.075 0.000 1.216 42 N HN 0.860 nan 8.380 nan 0.000 0.528 43 E N 3.208 123.460 120.200 0.086 0.000 2.147 43 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 43 E C 0.937 177.565 176.600 0.046 0.000 1.005 43 E CA 1.151 57.588 56.400 0.062 0.000 0.810 43 E CB 0.286 30.023 29.700 0.060 0.000 0.736 43 E HN 0.551 nan 8.360 nan 0.000 0.460 44 I N 0.852 121.450 120.570 0.047 0.000 2.353 44 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 44 I C 2.493 178.632 176.117 0.036 0.000 1.119 44 I CA 1.724 63.047 61.300 0.037 0.000 1.417 44 I CB -1.326 36.696 38.000 0.036 0.000 1.078 44 I HN 0.219 nan 8.210 nan 0.000 0.421 45 T N -2.900 111.679 114.554 0.042 0.000 3.105 45 T HA 0.154 4.504 4.350 -0.000 0.000 0.253 45 T C 0.529 175.257 174.700 0.046 0.000 1.047 45 T CA -0.305 61.819 62.100 0.041 0.000 0.944 45 T CB -0.801 68.091 68.868 0.040 0.000 1.016 45 T HN 0.270 nan 8.240 nan 0.000 0.544 46 N N 1.994 120.723 118.700 0.049 0.000 2.686 46 N HA -0.155 4.585 4.740 -0.000 0.000 0.261 46 N C -0.907 174.646 175.510 0.071 0.000 1.001 46 N CA 0.640 53.723 53.050 0.055 0.000 0.764 46 N CB -0.734 37.779 38.487 0.044 0.000 0.898 46 N HN 0.684 nan 8.380 nan 0.000 0.544 47 E N 0.232 120.477 120.200 0.075 0.000 2.199 47 E HA 0.492 4.842 4.350 -0.000 0.000 0.265 47 E C -0.825 175.827 176.600 0.087 0.000 0.882 47 E CA -0.751 55.697 56.400 0.079 0.000 0.759 47 E CB 2.109 31.844 29.700 0.058 0.000 1.148 47 E HN -0.043 nan 8.360 nan 0.000 0.412 48 V N 2.896 122.874 119.914 0.107 0.000 2.604 48 V HA 0.248 4.368 4.120 -0.000 0.000 0.305 48 V C -0.434 175.713 176.094 0.087 0.000 1.043 48 V CA -0.801 61.554 62.300 0.091 0.000 0.888 48 V CB 2.091 33.983 31.823 0.115 0.000 0.995 48 V HN 0.647 nan 8.190 nan 0.000 0.429 49 D N 2.592 123.024 120.400 0.054 0.000 2.256 49 D HA 0.592 5.232 4.640 -0.000 0.000 0.240 49 D C -1.224 175.131 176.300 0.091 0.000 1.062 49 D CA 0.073 54.110 54.000 0.062 0.000 0.832 49 D CB 2.140 42.970 40.800 0.050 0.000 1.135 49 D HN 0.375 nan 8.370 nan 0.000 0.484 50 V N 3.416 123.435 119.914 0.175 0.000 3.130 50 V HA 0.625 4.745 4.120 -0.000 0.000 0.310 50 V C -1.431 174.858 176.094 0.325 0.000 1.158 50 V CA -0.443 62.008 62.300 0.251 0.000 1.029 50 V CB 2.473 34.497 31.823 0.334 0.000 1.057 50 V HN 0.340 nan 8.190 nan 0.000 0.436 51 V N 5.183 125.299 119.914 0.337 0.000 2.623 51 V HA 0.722 4.842 4.120 -0.000 0.000 0.304 51 V C -0.870 175.394 176.094 0.284 0.000 1.054 51 V CA -0.417 62.045 62.300 0.270 0.000 0.882 51 V CB 1.385 33.296 31.823 0.147 0.000 1.002 51 V HN 0.955 nan 8.190 nan 0.000 0.424 52 F N 1.405 121.323 119.950 -0.054 0.000 2.713 52 F HA 0.811 5.338 4.527 -0.000 0.000 0.311 52 F C -2.038 173.808 175.800 0.077 0.000 1.141 52 F CA -1.208 56.661 58.000 -0.218 0.000 0.939 52 F CB 1.407 40.007 39.000 -0.667 0.000 1.325 52 F HN 0.338 nan 8.300 nan 0.000 0.453 53 W N 2.514 123.723 121.300 -0.152 0.000 2.283 53 W HA 0.422 5.082 4.660 -0.000 0.000 0.317 53 W C 0.012 176.458 176.519 -0.122 0.000 1.042 53 W CA -1.046 56.175 57.345 -0.207 0.000 1.348 53 W CB 1.184 30.558 29.460 -0.143 0.000 1.216 53 W HN 0.714 nan 8.180 nan 0.000 0.404 54 Q N 2.396 122.192 119.800 -0.006 0.000 3.159 54 Q HA -0.033 4.307 4.340 -0.000 0.000 0.280 54 Q C 0.738 176.746 176.000 0.013 0.000 1.403 54 Q CA 0.005 55.842 55.803 0.057 0.000 0.957 54 Q CB 0.049 28.785 28.738 -0.003 0.000 1.729 54 Q HN 0.391 nan 8.270 nan 0.000 0.551 55 Q N 1.751 121.599 119.800 0.079 0.000 2.348 55 Q HA -0.040 4.300 4.340 -0.000 0.000 0.280 55 Q C -0.964 175.084 176.000 0.080 0.000 1.239 55 Q CA 0.508 56.349 55.803 0.063 0.000 0.967 55 Q CB 0.268 29.067 28.738 0.102 0.000 1.307 55 Q HN 0.320 nan 8.270 nan 0.000 0.441 56 T N 2.894 117.493 114.554 0.075 0.000 2.918 56 T HA 0.632 4.982 4.350 -0.000 0.000 0.286 56 T C -0.702 174.110 174.700 0.187 0.000 1.026 56 T CA -0.520 61.702 62.100 0.204 0.000 1.031 56 T CB 1.931 70.989 68.868 0.316 0.000 1.046 56 T HN 0.456 nan 8.240 nan 0.000 0.479 57 T N 1.832 116.567 114.554 0.302 0.000 3.012 57 T HA 0.636 4.986 4.350 -0.000 0.000 0.330 57 T C -1.674 173.257 174.700 0.385 0.000 1.321 57 T CA -0.992 61.177 62.100 0.116 0.000 1.067 57 T CB 1.108 70.021 68.868 0.075 0.000 1.235 57 T HN 0.845 nan 8.240 nan 0.000 0.479 58 W N -0.149 121.228 121.300 0.128 0.000 2.895 58 W HA 0.775 5.435 4.660 -0.000 0.000 0.377 58 W C -1.346 175.228 176.519 0.091 0.000 1.191 58 W CA -1.001 56.422 57.345 0.130 0.000 1.179 58 W CB 0.934 30.525 29.460 0.219 0.000 1.469 58 W HN 0.576 nan 8.180 nan 0.000 0.577 59 S N 1.602 117.532 115.700 0.385 0.000 2.601 59 S HA 0.240 4.710 4.470 -0.000 0.000 0.312 59 S C -1.467 173.278 174.600 0.243 0.000 1.107 59 S CA -0.374 57.950 58.200 0.207 0.000 1.129 59 S CB -0.092 63.171 63.200 0.105 0.000 0.982 59 S HN 0.425 nan 8.310 nan 0.000 0.469 60 D N 3.535 124.098 120.400 0.271 0.000 2.427 60 D HA 0.291 4.931 4.640 -0.000 0.000 0.226 60 D C 0.883 177.245 176.300 0.103 0.000 1.076 60 D CA -0.433 53.683 54.000 0.194 0.000 0.849 60 D CB 0.907 41.900 40.800 0.321 0.000 1.052 60 D HN 0.512 nan 8.370 nan 0.000 0.515 61 R N 1.460 121.988 120.500 0.046 0.000 2.200 61 R HA -0.057 4.282 4.340 -0.000 0.000 0.208 61 R C 2.030 178.351 176.300 0.035 0.000 1.033 61 R CA 1.207 57.322 56.100 0.025 0.000 1.000 61 R CB 0.229 30.529 30.300 0.001 0.000 0.906 61 R HN 0.531 nan 8.270 nan 0.000 0.462 62 T N -0.897 113.680 114.554 0.038 0.000 2.788 62 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 62 T C 1.913 176.662 174.700 0.080 0.000 1.044 62 T CA 1.006 63.131 62.100 0.042 0.000 1.139 62 T CB -0.294 68.589 68.868 0.025 0.000 0.867 62 T HN 0.156 nan 8.240 nan 0.000 0.454 63 L N 1.584 122.876 121.223 0.115 0.000 2.042 63 L HA 0.081 4.421 4.340 -0.000 0.000 0.210 63 L C 2.204 179.232 176.870 0.263 0.000 1.076 63 L CA 0.621 55.570 54.840 0.182 0.000 0.749 63 L CB -1.438 40.750 42.059 0.215 0.000 0.893 63 L HN 0.417 nan 8.230 nan 0.000 0.432 64 A N 0.052 122.976 122.820 0.173 0.000 2.642 64 A HA 0.014 4.334 4.320 -0.000 0.000 0.228 64 A C -0.299 177.434 177.584 0.248 0.000 1.045 64 A CA 0.871 52.969 52.037 0.102 0.000 0.760 64 A CB -0.417 18.572 19.000 -0.019 0.000 0.958 64 A HN 0.486 nan 8.150 nan 0.000 0.505 65 W N 1.049 122.352 121.300 0.006 0.000 3.038 65 W HA 0.554 5.213 4.660 -0.000 0.000 0.347 65 W C -0.501 176.021 176.519 0.005 0.000 1.219 65 W CA -0.836 56.514 57.345 0.009 0.000 1.142 65 W CB 0.978 30.448 29.460 0.017 0.000 1.484 65 W HN 0.643 nan 8.180 nan 0.000 0.586 66 N N 1.691 120.545 118.700 0.257 0.000 2.439 66 N HA 0.035 4.775 4.740 -0.000 0.000 0.243 66 N C 0.530 176.152 175.510 0.187 0.000 1.088 66 N CA 0.647 53.768 53.050 0.119 0.000 0.940 66 N CB 1.209 39.771 38.487 0.125 0.000 1.180 66 N HN 0.632 nan 8.380 nan 0.000 0.505 67 S N 1.916 117.605 115.700 -0.020 0.000 2.575 67 S HA -0.052 4.418 4.470 -0.000 0.000 0.215 67 S C 1.700 176.305 174.600 0.009 0.000 0.966 67 S CA 0.393 58.619 58.200 0.043 0.000 0.911 67 S CB -0.120 62.989 63.200 -0.151 0.000 0.780 67 S HN 0.568 nan 8.310 nan 0.000 0.514 68 S N 2.845 118.485 115.700 -0.099 0.000 2.377 68 S HA -0.255 4.215 4.470 -0.000 0.000 0.224 68 S C 1.271 175.773 174.600 -0.164 0.000 1.042 68 S CA 1.393 59.459 58.200 -0.222 0.000 1.086 68 S CB -1.382 61.554 63.200 -0.441 0.000 0.995 68 S HN 0.953 nan 8.310 nan 0.000 0.428 69 H N 0.464 119.567 119.070 0.055 0.000 2.507 69 H HA 0.699 5.255 4.556 -0.000 0.000 0.271 69 H C -0.560 174.810 175.328 0.071 0.000 1.224 69 H CA -0.462 55.617 56.048 0.052 0.000 1.000 69 H CB -0.231 29.555 29.762 0.039 0.000 1.663 69 H HN 0.295 nan 8.280 nan 0.000 0.548 70 S N 0.758 116.581 115.700 0.206 0.000 2.625 70 S HA 0.360 4.830 4.470 -0.000 0.000 0.271 70 S C -3.073 171.653 174.600 0.211 0.000 1.161 70 S CA -1.442 56.886 58.200 0.213 0.000 0.820 70 S CB 1.948 65.318 63.200 0.283 0.000 1.137 70 S HN 0.107 nan 8.310 nan 0.000 0.470 71 P HA 0.308 nan 4.420 nan 0.000 0.271 71 P C -0.352 177.141 177.300 0.323 0.000 1.226 71 P CA -0.022 63.206 63.100 0.212 0.000 0.765 71 P CB 0.329 32.123 31.700 0.157 0.000 0.835 72 D N 1.266 121.776 120.400 0.185 0.000 2.183 72 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 72 D C 0.415 176.803 176.300 0.145 0.000 0.969 72 D CA 1.447 55.507 54.000 0.101 0.000 0.842 72 D CB 0.183 40.994 40.800 0.018 0.000 0.957 72 D HN 0.494 nan 8.370 nan 0.000 0.484 73 Q N -0.176 119.740 119.800 0.193 0.000 2.372 73 Q HA 0.555 4.895 4.340 -0.000 0.000 0.273 73 Q C -1.093 175.032 176.000 0.209 0.000 1.078 73 Q CA -0.758 55.162 55.803 0.195 0.000 0.806 73 Q CB 3.464 32.252 28.738 0.084 0.000 1.332 73 Q HN -0.083 nan 8.270 nan 0.000 0.435 74 V N -1.498 118.548 119.914 0.221 0.000 3.102 74 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 74 V C -0.630 175.504 176.094 0.068 0.000 1.135 74 V CA -0.936 61.424 62.300 0.100 0.000 1.022 74 V CB 2.199 34.029 31.823 0.012 0.000 1.056 74 V HN 0.679 nan 8.190 nan 0.000 0.436 75 S N 1.268 116.983 115.700 0.025 0.000 2.474 75 S HA 0.742 5.212 4.470 -0.000 0.000 0.321 75 S C -0.284 174.316 174.600 -0.001 0.000 1.080 75 S CA -0.536 57.671 58.200 0.011 0.000 1.106 75 S CB 1.264 64.464 63.200 0.000 0.000 0.984 75 S HN 0.732 nan 8.310 nan 0.000 0.464 76 V N 4.193 124.108 119.914 0.002 0.000 2.834 76 V HA 0.529 4.649 4.120 -0.000 0.000 0.313 76 V C -2.401 173.680 176.094 -0.021 0.000 1.060 76 V CA -2.486 59.812 62.300 -0.003 0.000 0.989 76 V CB 1.198 33.032 31.823 0.019 0.000 1.041 76 V HN 0.544 nan 8.190 nan 0.000 0.459 77 P HA 0.336 nan 4.420 nan 0.000 0.277 77 P C 0.659 177.914 177.300 -0.076 0.000 1.240 77 P CA -0.409 62.660 63.100 -0.051 0.000 0.798 77 P CB 0.676 32.353 31.700 -0.037 0.000 0.979 78 I N 0.223 120.706 120.570 -0.145 0.000 2.394 78 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 78 I C 1.793 177.840 176.117 -0.116 0.000 1.136 78 I CA 1.553 62.727 61.300 -0.210 0.000 1.425 78 I CB -1.848 35.916 38.000 -0.393 0.000 1.079 78 I HN 0.259 nan 8.210 nan 0.000 0.425 79 S N 0.728 116.379 115.700 -0.082 0.000 2.442 79 S HA -0.076 4.393 4.470 -0.000 0.000 0.236 79 S C 1.853 176.440 174.600 -0.021 0.000 1.007 79 S CA 1.117 59.286 58.200 -0.050 0.000 0.965 79 S CB -0.095 63.082 63.200 -0.040 0.000 0.773 79 S HN 0.457 nan 8.310 nan 0.000 0.504 80 S N 0.318 116.013 115.700 -0.007 0.000 2.540 80 S HA 0.394 4.864 4.470 -0.000 0.000 0.218 80 S C 0.287 174.919 174.600 0.054 0.000 0.977 80 S CA -0.143 58.068 58.200 0.019 0.000 0.918 80 S CB 0.279 63.489 63.200 0.016 0.000 0.806 80 S HN 0.255 nan 8.310 nan 0.000 0.496 81 L N -0.200 121.063 121.223 0.068 0.000 2.286 81 L HA 0.589 4.929 4.340 -0.000 0.000 0.265 81 L C -0.649 176.324 176.870 0.172 0.000 1.012 81 L CA -1.116 53.817 54.840 0.155 0.000 0.818 81 L CB 1.132 43.316 42.059 0.208 0.000 1.337 81 L HN 0.327 nan 8.230 nan 0.000 0.438 82 W N 1.393 122.733 121.300 0.066 0.000 2.218 82 W HA 0.542 5.202 4.660 -0.000 0.000 0.326 82 W C -1.108 175.349 176.519 -0.103 0.000 1.276 82 W CA -0.090 57.242 57.345 -0.021 0.000 1.210 82 W CB 0.828 30.255 29.460 -0.055 0.000 1.143 82 W HN 0.055 nan 8.180 nan 0.000 0.563 83 V N 6.663 125.835 119.914 -1.237 0.000 2.876 83 V HA 0.400 4.520 4.120 -0.000 0.000 0.312 83 V C -2.130 172.810 176.094 -1.923 0.000 1.085 83 V CA -2.393 59.137 62.300 -1.284 0.000 0.945 83 V CB 1.795 33.285 31.823 -0.554 0.000 1.017 83 V HN 0.468 nan 8.190 nan 0.000 0.428 84 P HA 0.140 nan 4.420 nan 0.000 0.271 84 P C -0.288 176.776 177.300 -0.392 0.000 1.216 84 P CA -0.093 62.516 63.100 -0.818 0.000 0.776 84 P CB 0.361 31.841 31.700 -0.367 0.000 0.881 85 D N 3.877 124.188 120.400 -0.149 0.000 3.008 85 D HA 0.017 4.657 4.640 -0.000 0.000 0.242 85 D C -0.128 176.217 176.300 0.074 0.000 1.222 85 D CA -0.008 53.979 54.000 -0.021 0.000 0.883 85 D CB -0.430 40.409 40.800 0.065 0.000 1.110 85 D HN 0.260 nan 8.370 nan 0.000 0.455 86 L N 0.463 121.723 121.223 0.062 0.000 2.464 86 L HA 0.448 4.788 4.340 -0.000 0.000 0.264 86 L C 0.545 177.502 176.870 0.144 0.000 1.199 86 L CA -0.202 54.723 54.840 0.142 0.000 0.818 86 L CB 0.919 43.061 42.059 0.137 0.000 1.102 86 L HN 0.282 nan 8.230 nan 0.000 0.473 87 A N 1.735 124.684 122.820 0.214 0.000 2.513 87 A HA 0.690 5.010 4.320 -0.000 0.000 0.296 87 A C -0.777 176.985 177.584 0.295 0.000 1.052 87 A CA -0.456 51.690 52.037 0.181 0.000 0.714 87 A CB 1.236 20.293 19.000 0.094 0.000 1.279 87 A HN 0.715 nan 8.150 nan 0.000 0.397 88 A N 1.767 124.755 122.820 0.280 0.000 2.395 88 A HA 0.516 4.836 4.320 -0.000 0.000 0.286 88 A C 0.394 178.205 177.584 0.379 0.000 1.193 88 A CA -0.150 52.100 52.037 0.355 0.000 0.852 88 A CB -0.515 18.753 19.000 0.448 0.000 1.118 88 A HN 0.876 nan 8.150 nan 0.000 0.524 89 Y N 2.368 122.796 120.300 0.213 0.000 2.128 89 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 89 Y C 1.921 177.942 175.900 0.202 0.000 1.154 89 Y CA 2.298 60.543 58.100 0.241 0.000 1.149 89 Y CB -0.212 38.363 38.460 0.192 0.000 0.976 89 Y HN 0.831 nan 8.280 nan 0.000 0.505 90 N N 0.445 119.358 118.700 0.355 0.000 2.597 90 N HA 0.278 5.018 4.740 -0.000 0.000 0.269 90 N C -0.544 175.205 175.510 0.398 0.000 1.204 90 N CA 0.275 53.497 53.050 0.286 0.000 0.947 90 N CB -0.439 38.169 38.487 0.202 0.000 1.258 90 N HN 0.104 nan 8.380 nan 0.000 0.508 91 A N 0.001 123.035 122.820 0.357 0.000 2.310 91 A HA 0.555 4.875 4.320 -0.000 0.000 0.299 91 A C 0.912 178.541 177.584 0.075 0.000 1.147 91 A CA -0.723 51.485 52.037 0.285 0.000 0.818 91 A CB 0.474 19.602 19.000 0.214 0.000 1.096 91 A HN 0.344 nan 8.150 nan 0.000 0.495 92 I N 0.854 121.386 120.570 -0.063 0.000 2.685 92 I HA 0.022 4.192 4.170 -0.000 0.000 0.251 92 I C 1.407 177.464 176.117 -0.099 0.000 1.102 92 I CA 1.141 62.402 61.300 -0.064 0.000 1.442 92 I CB 0.169 38.124 38.000 -0.076 0.000 1.194 92 I HN 0.722 nan 8.210 nan 0.000 0.448 93 S N 1.076 116.672 115.700 -0.172 0.000 2.704 93 S HA 0.390 4.860 4.470 -0.000 0.000 0.305 93 S C -0.245 174.276 174.600 -0.131 0.000 1.107 93 S CA -0.883 57.235 58.200 -0.136 0.000 0.993 93 S CB 1.601 64.719 63.200 -0.137 0.000 1.110 93 S HN 0.209 nan 8.310 nan 0.000 0.534 94 K N 0.177 120.521 120.400 -0.095 0.000 2.187 94 K HA 0.367 4.687 4.320 -0.000 0.000 0.247 94 K C -2.724 173.834 176.600 -0.069 0.000 1.019 94 K CA -1.279 54.961 56.287 -0.077 0.000 0.893 94 K CB -0.771 31.690 32.500 -0.066 0.000 1.025 94 K HN 0.324 nan 8.250 nan 0.000 0.500 95 P HA 0.068 nan 4.420 nan 0.000 0.276 95 P C -1.335 175.938 177.300 -0.045 0.000 1.264 95 P CA 0.057 63.135 63.100 -0.037 0.000 0.769 95 P CB 0.675 32.363 31.700 -0.019 0.000 0.840 96 E N 3.258 123.427 120.200 -0.052 0.000 2.014 96 E HA 0.223 4.573 4.350 -0.000 0.000 0.275 96 E C -0.749 175.819 176.600 -0.053 0.000 0.997 96 E CA -0.632 55.741 56.400 -0.044 0.000 0.804 96 E CB 0.389 30.067 29.700 -0.036 0.000 1.090 96 E HN 0.134 nan 8.360 nan 0.000 0.401 97 V N 6.850 126.738 119.914 -0.043 0.000 2.455 97 V HA 0.027 4.147 4.120 -0.000 0.000 0.273 97 V C 1.250 177.320 176.094 -0.040 0.000 1.045 97 V CA 0.036 62.309 62.300 -0.045 0.000 0.976 97 V CB 0.994 32.809 31.823 -0.013 0.000 0.993 97 V HN 0.809 nan 8.190 nan 0.000 0.475 98 L N 3.370 124.560 121.223 -0.054 0.000 2.189 98 L HA 0.099 4.439 4.340 -0.000 0.000 0.199 98 L C 1.653 178.492 176.870 -0.051 0.000 1.074 98 L CA 0.782 55.596 54.840 -0.043 0.000 0.783 98 L CB -0.452 41.587 42.059 -0.035 0.000 0.955 98 L HN 0.814 nan 8.230 nan 0.000 0.460 99 T N -1.259 113.245 114.554 -0.082 0.000 2.732 99 T HA 0.320 4.670 4.350 -0.000 0.000 0.287 99 T C -2.399 172.275 174.700 -0.043 0.000 0.993 99 T CA -1.374 60.673 62.100 -0.088 0.000 0.966 99 T CB 0.163 68.934 68.868 -0.162 0.000 1.047 99 T HN -0.094 nan 8.240 nan 0.000 0.527 100 P HA 0.272 nan 4.420 nan 0.000 0.279 100 P C -0.720 176.590 177.300 0.017 0.000 1.239 100 P CA -0.491 62.600 63.100 -0.015 0.000 0.789 100 P CB 0.219 31.905 31.700 -0.022 0.000 0.933 101 Q N 1.934 121.744 119.800 0.018 0.000 2.513 101 Q HA 0.270 4.610 4.340 -0.000 0.000 0.227 101 Q C -0.584 175.392 176.000 -0.040 0.000 1.257 101 Q CA 0.206 56.023 55.803 0.023 0.000 0.915 101 Q CB -0.418 28.310 28.738 -0.017 0.000 1.507 101 Q HN 0.399 nan 8.270 nan 0.000 0.543 102 L N 0.756 121.977 121.223 -0.003 0.000 2.409 102 L HA 0.847 5.187 4.340 -0.000 0.000 0.262 102 L C -0.788 176.085 176.870 0.004 0.000 0.992 102 L CA -1.054 53.766 54.840 -0.033 0.000 0.817 102 L CB 2.015 44.065 42.059 -0.015 0.000 1.350 102 L HN 0.357 nan 8.230 nan 0.000 0.411 103 A N 1.666 124.465 122.820 -0.035 0.000 2.380 103 A HA 0.836 5.156 4.320 -0.000 0.000 0.315 103 A C -0.939 176.636 177.584 -0.016 0.000 1.101 103 A CA -0.620 51.419 52.037 0.002 0.000 0.771 103 A CB 1.831 20.806 19.000 -0.042 0.000 1.287 103 A HN 0.682 nan 8.150 nan 0.000 0.436 104 R N 0.505 120.988 120.500 -0.028 0.000 2.410 104 R HA 0.578 4.918 4.340 -0.000 0.000 0.288 104 R C -1.382 174.899 176.300 -0.032 0.000 1.051 104 R CA 0.099 56.188 56.100 -0.019 0.000 1.021 104 R CB 0.831 31.117 30.300 -0.023 0.000 1.032 104 R HN 0.452 nan 8.270 nan 0.000 0.481 105 V N 5.471 125.410 119.914 0.041 0.000 2.525 105 V HA 0.338 4.458 4.120 -0.000 0.000 0.299 105 V C -0.428 175.757 176.094 0.153 0.000 1.034 105 V CA -0.900 61.447 62.300 0.078 0.000 0.863 105 V CB 1.823 33.740 31.823 0.157 0.000 0.999 105 V HN 0.595 nan 8.190 nan 0.000 0.423 106 V N 3.272 123.186 119.914 -0.000 0.000 3.083 106 V HA 0.233 4.353 4.120 -0.000 0.000 0.306 106 V C 1.795 177.608 176.094 -0.468 0.000 1.077 106 V CA 0.672 62.894 62.300 -0.130 0.000 1.073 106 V CB 1.673 33.409 31.823 -0.146 0.000 1.081 106 V HN 1.019 nan 8.190 nan 0.000 0.474 107 S N 1.409 116.561 115.700 -0.914 0.000 2.419 107 S HA -0.204 4.266 4.470 -0.000 0.000 0.233 107 S C 1.377 175.517 174.600 -0.767 0.000 1.016 107 S CA 1.790 59.012 58.200 -1.630 0.000 0.974 107 S CB -0.641 61.690 63.200 -1.448 0.000 0.786 107 S HN 1.039 nan 8.310 nan 0.000 0.492 108 D N -0.679 119.462 120.400 -0.432 0.000 2.349 108 D HA 0.285 4.925 4.640 -0.000 0.000 0.224 108 D C 1.269 177.478 176.300 -0.152 0.000 1.029 108 D CA 0.672 54.526 54.000 -0.244 0.000 0.879 108 D CB -0.475 40.221 40.800 -0.174 0.000 0.906 108 D HN 0.559 nan 8.370 nan 0.000 0.528 109 G N 0.035 108.748 108.800 -0.144 0.000 2.131 109 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.223 109 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.223 109 G C -0.129 174.754 174.900 -0.028 0.000 0.990 109 G CA -0.026 45.051 45.100 -0.038 0.000 0.671 109 G HN 0.541 nan 8.290 nan 0.000 0.521 110 E N -0.079 120.073 120.200 -0.080 0.000 2.283 110 E HA 0.600 4.949 4.350 -0.000 0.000 0.278 110 E C -0.122 176.367 176.600 -0.184 0.000 1.027 110 E CA -0.563 55.772 56.400 -0.109 0.000 0.843 110 E CB 1.382 31.021 29.700 -0.101 0.000 1.062 110 E HN 0.242 nan 8.360 nan 0.000 0.401 111 V N 5.789 125.476 119.914 -0.378 0.000 2.577 111 V HA 0.315 4.435 4.120 -0.000 0.000 0.303 111 V C -0.674 174.982 176.094 -0.730 0.000 1.042 111 V CA -0.745 61.181 62.300 -0.624 0.000 0.872 111 V CB 1.471 32.648 31.823 -1.076 0.000 0.998 111 V HN 0.615 nan 8.190 nan 0.000 0.423 112 L N 5.392 126.353 121.223 -0.436 0.000 2.384 112 L HA 0.471 4.811 4.340 -0.000 0.000 0.261 112 L C -1.236 175.558 176.870 -0.127 0.000 1.024 112 L CA -0.504 54.177 54.840 -0.265 0.000 0.899 112 L CB 0.918 42.896 42.059 -0.135 0.000 1.243 112 L HN 0.591 nan 8.230 nan 0.000 0.449 113 Y N 5.073 125.198 120.300 -0.292 0.000 2.353 113 Y HA 0.549 5.099 4.550 -0.000 0.000 0.340 113 Y C -0.415 175.475 175.900 -0.017 0.000 0.972 113 Y CA -1.393 56.660 58.100 -0.077 0.000 1.157 113 Y CB 1.430 39.964 38.460 0.124 0.000 1.157 113 Y HN 0.493 nan 8.280 nan 0.000 0.495 114 M N 11.112 130.612 119.600 -0.167 0.000 2.007 114 M HA 0.399 4.879 4.480 -0.000 0.000 0.285 114 M C -3.194 172.846 176.300 -0.432 0.000 0.893 114 M CA -1.625 53.495 55.300 -0.299 0.000 0.925 114 M CB 1.429 33.944 32.600 -0.142 0.000 1.568 114 M HN 0.401 nan 8.290 nan 0.000 0.414 115 P HA 0.295 nan 4.420 nan 0.000 0.282 115 P C -0.922 176.147 177.300 -0.385 0.000 1.259 115 P CA -0.319 62.498 63.100 -0.472 0.000 0.826 115 P CB 1.473 32.853 31.700 -0.534 0.000 1.064 116 S N 1.160 116.657 115.700 -0.338 0.000 2.525 116 S HA 0.594 5.064 4.470 -0.000 0.000 0.278 116 S C -0.389 174.092 174.600 -0.199 0.000 1.234 116 S CA -0.601 57.469 58.200 -0.216 0.000 1.058 116 S CB -0.530 62.551 63.200 -0.199 0.000 0.983 116 S HN 0.316 nan 8.310 nan 0.000 0.495 117 I N 3.447 123.852 120.570 -0.276 0.000 2.619 117 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 117 I C -0.336 175.627 176.117 -0.257 0.000 1.100 117 I CA -0.680 60.395 61.300 -0.374 0.000 1.043 117 I CB 2.327 39.901 38.000 -0.710 0.000 1.239 117 I HN 0.627 nan 8.210 nan 0.000 0.420 118 R N 5.407 125.846 120.500 -0.103 0.000 2.387 118 R HA 0.647 4.987 4.340 -0.000 0.000 0.314 118 R C -1.211 175.090 176.300 0.002 0.000 0.958 118 R CA -0.322 55.779 56.100 0.002 0.000 0.846 118 R CB 1.531 31.835 30.300 0.007 0.000 1.147 118 R HN 0.689 nan 8.270 nan 0.000 0.447 119 Q N 2.794 122.629 119.800 0.058 0.000 2.386 119 Q HA 0.342 4.682 4.340 -0.000 0.000 0.274 119 Q C -1.298 174.469 176.000 -0.390 0.000 1.011 119 Q CA -0.840 54.862 55.803 -0.168 0.000 0.867 119 Q CB 1.861 30.520 28.738 -0.131 0.000 1.409 119 Q HN 0.580 nan 8.270 nan 0.000 0.395 120 R N 1.652 121.851 120.500 -0.503 0.000 2.532 120 R HA 0.633 4.973 4.340 -0.000 0.000 0.272 120 R C -0.940 174.923 176.300 -0.729 0.000 1.032 120 R CA -0.206 55.660 56.100 -0.390 0.000 1.089 120 R CB 0.941 31.139 30.300 -0.170 0.000 1.098 120 R HN 0.498 nan 8.270 nan 0.000 0.526 121 F N -0.853 119.134 119.950 0.061 0.000 2.604 121 F HA 0.124 4.651 4.527 -0.000 0.000 0.316 121 F C 0.005 175.836 175.800 0.052 0.000 1.136 121 F CA -0.747 57.289 58.000 0.059 0.000 0.989 121 F CB 2.271 41.306 39.000 0.058 0.000 1.258 121 F HN 0.316 nan 8.300 nan 0.000 0.451 122 S N 3.083 118.940 115.700 0.261 0.000 2.448 122 S HA 0.643 5.113 4.470 -0.000 0.000 0.279 122 S C -0.541 174.148 174.600 0.149 0.000 1.195 122 S CA -0.269 58.028 58.200 0.162 0.000 1.051 122 S CB -0.130 63.144 63.200 0.124 0.000 0.948 122 S HN 0.813 nan 8.310 nan 0.000 0.493 123 c N 3.111 121.778 118.600 0.112 0.000 3.320 123 c HA 0.558 5.128 4.570 -0.000 0.000 0.335 123 c C -0.759 173.356 174.090 0.040 0.000 1.430 123 c CA -1.008 55.362 56.329 0.069 0.000 1.271 123 c CB 0.476 43.024 42.510 0.063 0.000 1.609 123 c HN 0.631 nan 8.230 nan 0.000 0.457 124 D N 1.144 121.547 120.400 0.005 0.000 2.385 124 D HA 0.287 4.927 4.640 -0.000 0.000 0.260 124 D C 1.087 177.357 176.300 -0.050 0.000 1.326 124 D CA 0.364 54.350 54.000 -0.024 0.000 1.023 124 D CB 0.663 41.436 40.800 -0.046 0.000 1.083 124 D HN 0.469 nan 8.370 nan 0.000 0.517 125 V N 2.018 121.917 119.914 -0.024 0.000 3.506 125 V HA -0.051 4.069 4.120 -0.000 0.000 0.263 125 V C 1.116 177.167 176.094 -0.070 0.000 1.203 125 V CA 0.405 62.680 62.300 -0.041 0.000 1.133 125 V CB -0.534 31.309 31.823 0.034 0.000 0.802 125 V HN 0.625 nan 8.190 nan 0.000 0.459 126 S N 2.167 117.835 115.700 -0.053 0.000 2.714 126 S HA 0.351 4.821 4.470 -0.000 0.000 0.318 126 S C 0.897 175.448 174.600 -0.081 0.000 1.219 126 S CA 0.621 58.792 58.200 -0.048 0.000 1.175 126 S CB -0.283 62.896 63.200 -0.034 0.000 0.961 126 S HN 1.404 nan 8.310 nan 0.000 0.518 127 G N 2.323 111.081 108.800 -0.070 0.000 2.468 127 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.143 127 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.143 127 G C 0.143 174.981 174.900 -0.103 0.000 1.065 127 G CA -0.240 44.812 45.100 -0.079 0.000 0.776 127 G HN 0.877 nan 8.290 nan 0.000 0.486 128 V N -0.196 119.683 119.914 -0.059 0.000 2.379 128 V HA 0.066 4.186 4.120 -0.000 0.000 0.243 128 V C 1.658 177.777 176.094 0.042 0.000 1.035 128 V CA 1.980 64.266 62.300 -0.023 0.000 1.035 128 V CB -0.007 31.880 31.823 0.107 0.000 0.673 128 V HN 0.497 nan 8.190 nan 0.000 0.457 129 D N 1.109 121.537 120.400 0.047 0.000 2.845 129 D HA 0.184 4.824 4.640 -0.000 0.000 0.235 129 D C 0.012 176.321 176.300 0.015 0.000 1.158 129 D CA 0.295 54.321 54.000 0.044 0.000 0.990 129 D CB -0.425 40.401 40.800 0.043 0.000 1.094 129 D HN 0.460 nan 8.370 nan 0.000 0.486 130 T N -1.004 113.552 114.554 0.003 0.000 2.838 130 T HA 0.266 4.616 4.350 -0.000 0.000 0.292 130 T C 1.069 175.764 174.700 -0.008 0.000 1.113 130 T CA -0.797 61.297 62.100 -0.010 0.000 1.008 130 T CB 1.613 70.464 68.868 -0.028 0.000 1.259 130 T HN 0.026 nan 8.240 nan 0.000 0.520 131 E N 0.789 120.982 120.200 -0.011 0.000 2.112 131 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 131 E C 2.234 178.820 176.600 -0.023 0.000 0.979 131 E CA 1.226 57.620 56.400 -0.010 0.000 0.814 131 E CB -0.035 29.660 29.700 -0.009 0.000 0.762 131 E HN 0.641 nan 8.360 nan 0.000 0.460 132 S N 0.419 116.098 115.700 -0.035 0.000 2.383 132 S HA 0.042 4.512 4.470 -0.000 0.000 0.227 132 S C 1.277 175.829 174.600 -0.079 0.000 1.026 132 S CA 0.465 58.634 58.200 -0.052 0.000 0.981 132 S CB -0.446 62.721 63.200 -0.055 0.000 0.818 132 S HN 0.377 nan 8.310 nan 0.000 0.472 133 G N 0.873 109.619 108.800 -0.090 0.000 2.787 133 G HA2 0.282 4.242 3.960 -0.000 0.000 0.685 133 G HA3 0.282 4.242 3.960 -0.000 0.000 0.685 133 G C -0.154 174.602 174.900 -0.239 0.000 1.437 133 G CA -0.565 44.443 45.100 -0.153 0.000 0.872 133 G HN 1.365 nan 8.290 nan 0.000 0.566 134 A N 0.408 122.984 122.820 -0.406 0.000 2.371 134 A HA 0.776 5.096 4.320 -0.000 0.000 0.257 134 A C 0.773 178.060 177.584 -0.494 0.000 1.089 134 A CA 0.942 52.708 52.037 -0.451 0.000 0.794 134 A CB 0.521 19.186 19.000 -0.559 0.000 1.029 134 A HN 1.667 nan 8.150 nan 0.000 0.488 135 T N 1.448 115.820 114.554 -0.303 0.000 2.770 135 T HA 0.398 4.748 4.350 -0.000 0.000 0.283 135 T C -0.682 173.915 174.700 -0.173 0.000 0.988 135 T CA -0.260 61.704 62.100 -0.226 0.000 0.957 135 T CB 0.722 69.498 68.868 -0.154 0.000 0.930 135 T HN 0.751 nan 8.240 nan 0.000 0.443 136 c N 5.772 124.290 118.600 -0.136 0.000 2.271 136 c HA 0.503 5.073 4.570 -0.000 0.000 0.323 136 c C 0.275 174.314 174.090 -0.085 0.000 1.245 136 c CA -0.889 55.404 56.329 -0.059 0.000 1.548 136 c CB -0.598 41.973 42.510 0.100 0.000 2.214 136 c HN 0.834 nan 8.230 nan 0.000 0.477 137 R N 5.306 125.764 120.500 -0.071 0.000 2.265 137 R HA 0.549 4.889 4.340 -0.000 0.000 0.314 137 R C -0.758 175.481 176.300 -0.102 0.000 1.053 137 R CA -0.032 56.018 56.100 -0.082 0.000 0.931 137 R CB 0.898 31.164 30.300 -0.056 0.000 1.024 137 R HN 0.715 nan 8.270 nan 0.000 0.457 138 I N 3.342 123.823 120.570 -0.148 0.000 2.439 138 I HA 0.231 4.401 4.170 -0.000 0.000 0.283 138 I C -0.097 175.939 176.117 -0.135 0.000 1.023 138 I CA -0.579 60.588 61.300 -0.222 0.000 1.100 138 I CB 1.882 39.611 38.000 -0.452 0.000 1.238 138 I HN 0.300 nan 8.210 nan 0.000 0.445 139 K N 7.084 127.443 120.400 -0.068 0.000 2.205 139 K HA 0.669 4.989 4.320 -0.000 0.000 0.279 139 K C -0.876 175.757 176.600 0.056 0.000 1.027 139 K CA -0.403 55.851 56.287 -0.054 0.000 0.932 139 K CB 1.700 34.133 32.500 -0.112 0.000 1.032 139 K HN 0.620 nan 8.250 nan 0.000 0.466 140 I N -0.063 120.545 120.570 0.063 0.000 2.827 140 I HA 0.751 4.921 4.170 -0.000 0.000 0.298 140 I C -0.977 175.279 176.117 0.231 0.000 1.235 140 I CA -0.320 61.126 61.300 0.243 0.000 1.021 140 I CB 2.383 40.496 38.000 0.188 0.000 1.259 140 I HN 0.676 nan 8.210 nan 0.000 0.427 141 G N 2.696 111.765 108.800 0.449 0.000 2.523 141 G HA2 0.404 4.364 3.960 -0.000 0.000 0.291 141 G HA3 0.404 4.364 3.960 -0.000 0.000 0.291 141 G C -1.446 173.728 174.900 0.456 0.000 1.450 141 G CA -0.283 45.057 45.100 0.400 0.000 0.790 141 G HN 0.914 nan 8.290 nan 0.000 0.496 142 S N -0.423 115.485 115.700 0.347 0.000 2.558 142 S HA 0.066 4.536 4.470 -0.000 0.000 0.288 142 S C 1.014 175.802 174.600 0.314 0.000 1.318 142 S CA 0.281 58.671 58.200 0.317 0.000 1.056 142 S CB 0.321 63.711 63.200 0.317 0.000 0.853 142 S HN 0.642 nan 8.310 nan 0.000 0.505 143 W N 3.297 124.612 121.300 0.025 0.000 2.481 143 W HA -0.074 4.586 4.660 -0.000 0.000 0.293 143 W C 1.922 178.384 176.519 -0.094 0.000 1.201 143 W CA 1.495 58.776 57.345 -0.107 0.000 1.328 143 W CB -0.520 28.851 29.460 -0.148 0.000 1.112 143 W HN 0.957 nan 8.180 nan 0.000 0.546 144 T N -3.057 111.550 114.554 0.088 0.000 3.056 144 T HA 0.098 4.448 4.350 -0.000 0.000 0.241 144 T C 0.624 175.356 174.700 0.052 0.000 1.006 144 T CA 0.223 62.300 62.100 -0.039 0.000 1.115 144 T CB -0.483 68.314 68.868 -0.117 0.000 0.939 144 T HN -0.164 nan 8.240 nan 0.000 0.462 145 H N 2.978 122.170 119.070 0.203 0.000 2.610 145 H HA 0.325 4.881 4.556 -0.000 0.000 0.336 145 H C 0.569 176.061 175.328 0.274 0.000 1.087 145 H CA -0.188 55.971 56.048 0.186 0.000 1.405 145 H CB 0.598 30.443 29.762 0.138 0.000 1.460 145 H HN 0.649 nan 8.280 nan 0.000 0.538 146 H N -0.438 118.802 119.070 0.282 0.000 2.760 146 H HA 0.170 4.726 4.556 -0.000 0.000 0.301 146 H C 0.820 176.173 175.328 0.041 0.000 1.498 146 H CA -0.085 56.003 56.048 0.066 0.000 1.525 146 H CB 0.706 30.173 29.762 -0.493 0.000 1.771 146 H HN 0.519 nan 8.280 nan 0.000 0.827 147 S N 0.445 116.256 115.700 0.186 0.000 2.359 147 S HA -0.262 4.208 4.470 -0.000 0.000 0.222 147 S C 1.997 176.581 174.600 -0.026 0.000 1.038 147 S CA 1.496 59.755 58.200 0.099 0.000 1.051 147 S CB -0.604 62.671 63.200 0.125 0.000 0.944 147 S HN 0.693 nan 8.310 nan 0.000 0.433 148 R N 1.271 121.736 120.500 -0.059 0.000 2.339 148 R HA 0.143 4.483 4.340 -0.000 0.000 0.199 148 R C 1.988 178.157 176.300 -0.220 0.000 1.018 148 R CA 0.811 56.855 56.100 -0.094 0.000 1.036 148 R CB -0.026 30.299 30.300 0.042 0.000 0.899 148 R HN 0.644 nan 8.270 nan 0.000 0.473 149 E N -1.037 118.943 120.200 -0.366 0.000 2.206 149 E HA 0.191 4.541 4.350 -0.000 0.000 0.195 149 E C -0.250 176.209 176.600 -0.234 0.000 0.935 149 E CA 0.431 56.651 56.400 -0.300 0.000 0.875 149 E CB 0.658 30.175 29.700 -0.306 0.000 0.841 149 E HN 0.114 nan 8.360 nan 0.000 0.477 150 I N 0.980 121.469 120.570 -0.135 0.000 2.534 150 I HA 0.155 4.325 4.170 -0.000 0.000 0.288 150 I C -1.122 175.015 176.117 0.035 0.000 1.077 150 I CA -0.661 60.624 61.300 -0.025 0.000 1.051 150 I CB 2.228 40.268 38.000 0.067 0.000 1.234 150 I HN -0.060 nan 8.210 nan 0.000 0.425 151 S N 5.731 121.460 115.700 0.048 0.000 2.454 151 S HA 0.718 5.188 4.470 -0.000 0.000 0.306 151 S C -0.488 174.170 174.600 0.096 0.000 1.100 151 S CA -0.776 57.465 58.200 0.068 0.000 1.087 151 S CB 1.714 64.942 63.200 0.047 0.000 1.019 151 S HN 0.455 nan 8.310 nan 0.000 0.480 152 V N -0.105 119.871 119.914 0.104 0.000 2.398 152 V HA 0.804 4.924 4.120 -0.000 0.000 0.286 152 V C -1.184 174.964 176.094 0.090 0.000 1.026 152 V CA -0.694 61.673 62.300 0.113 0.000 0.868 152 V CB 1.245 33.144 31.823 0.126 0.000 0.982 152 V HN 0.981 nan 8.190 nan 0.000 0.443 153 D N 4.399 124.854 120.400 0.091 0.000 2.757 153 D HA 0.506 5.146 4.640 -0.000 0.000 0.249 153 D C -3.204 173.140 176.300 0.073 0.000 1.168 153 D CA -1.754 52.288 54.000 0.071 0.000 0.870 153 D CB 2.293 43.131 40.800 0.062 0.000 1.411 153 D HN 0.434 nan 8.370 nan 0.000 0.525 154 P HA 0.159 nan 4.420 nan 0.000 0.280 154 P C 0.128 177.459 177.300 0.051 0.000 1.244 154 P CA -0.118 63.017 63.100 0.059 0.000 0.784 154 P CB 1.272 33.000 31.700 0.047 0.000 0.913 160 D N 0.197 120.613 120.400 0.027 0.000 2.280 160 D HA 0.444 5.084 4.640 -0.000 0.000 0.243 160 D C -0.322 175.996 176.300 0.030 0.000 1.129 160 D CA -0.272 53.741 54.000 0.020 0.000 0.848 160 D CB 0.698 41.509 40.800 0.019 0.000 1.107 160 D HN 0.396 nan 8.370 nan 0.000 0.471 161 D N 1.934 122.343 120.400 0.016 0.000 2.352 161 D HA -0.020 4.620 4.640 -0.000 0.000 0.236 161 D C 0.827 177.146 176.300 0.032 0.000 1.148 161 D CA 0.263 54.277 54.000 0.024 0.000 0.844 161 D CB 0.133 40.934 40.800 0.002 0.000 0.933 161 D HN 0.342 nan 8.370 nan 0.000 0.507 162 S N -1.551 114.177 115.700 0.047 0.000 2.603 162 S HA 0.076 4.546 4.470 -0.000 0.000 0.232 162 S C 1.359 176.023 174.600 0.106 0.000 1.016 162 S CA -0.495 57.757 58.200 0.087 0.000 0.976 162 S CB 0.681 63.906 63.200 0.043 0.000 0.921 162 S HN 0.075 nan 8.310 nan 0.000 0.516 163 E N 0.083 120.337 120.200 0.089 0.000 2.112 163 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 163 E C 1.256 177.881 176.600 0.042 0.000 0.979 163 E CA 0.794 57.228 56.400 0.057 0.000 0.814 163 E CB -0.026 29.711 29.700 0.061 0.000 0.762 163 E HN 0.738 nan 8.360 nan 0.000 0.460 164 Y N -0.439 119.863 120.300 0.003 0.000 2.301 164 Y HA 0.026 4.576 4.550 -0.000 0.000 0.295 164 Y C 0.451 176.318 175.900 -0.055 0.000 1.126 164 Y CA -0.050 58.024 58.100 -0.043 0.000 1.154 164 Y CB 0.192 38.601 38.460 -0.084 0.000 1.075 164 Y HN -0.046 nan 8.280 nan 0.000 0.534 165 F N 2.450 122.438 119.950 0.064 0.000 2.439 165 F HA -0.143 4.384 4.527 -0.000 0.000 0.417 165 F C 0.829 176.595 175.800 -0.056 0.000 0.957 165 F CA 0.359 58.360 58.000 0.002 0.000 1.146 165 F CB 0.058 39.059 39.000 0.001 0.000 0.911 165 F HN -0.164 nan 8.300 nan 0.000 0.531 166 S N 5.316 120.572 115.700 -0.740 0.000 3.116 166 S HA -0.184 4.286 4.470 -0.000 0.000 0.367 166 S C 1.148 175.384 174.600 -0.608 0.000 1.202 166 S CA 0.393 58.207 58.200 -0.643 0.000 1.018 166 S CB 0.230 63.102 63.200 -0.546 0.000 0.726 166 S HN 0.833 nan 8.310 nan 0.000 0.506 167 Q N 2.618 121.971 119.800 -0.746 0.000 2.437 167 Q HA -0.106 4.234 4.340 -0.000 0.000 0.210 167 Q C 0.045 175.859 176.000 -0.310 0.000 0.972 167 Q CA 1.137 56.597 55.803 -0.571 0.000 0.903 167 Q CB 0.032 28.339 28.738 -0.718 0.000 0.967 167 Q HN 0.867 nan 8.270 nan 0.000 0.486 168 Y N -1.246 118.992 120.300 -0.104 0.000 2.660 168 Y HA 0.334 4.884 4.550 -0.000 0.000 0.254 168 Y C 0.442 176.302 175.900 -0.067 0.000 1.176 168 Y CA -0.953 57.105 58.100 -0.070 0.000 1.195 168 Y CB 0.131 38.555 38.460 -0.060 0.000 1.190 168 Y HN -0.145 nan 8.280 nan 0.000 0.535 169 S N 0.334 116.034 115.700 0.000 0.000 2.632 169 S HA 0.247 4.717 4.470 -0.000 0.000 0.267 169 S C 1.506 176.137 174.600 0.052 0.000 1.276 169 S CA -0.495 57.732 58.200 0.045 0.000 0.998 169 S CB 1.110 64.337 63.200 0.045 0.000 0.953 169 S HN 0.486 nan 8.310 nan 0.000 0.547 170 R N 0.501 121.001 120.500 0.000 0.000 2.241 170 R HA 0.070 4.410 4.340 -0.000 0.000 0.224 170 R C -0.557 175.417 176.300 -0.544 0.000 1.101 170 R CA 1.089 56.995 56.100 -0.324 0.000 0.995 170 R CB -0.043 29.931 30.300 -0.543 0.000 0.870 170 R HN 0.582 nan 8.270 nan 0.000 0.463 171 F N -0.459 119.578 119.950 0.144 0.000 2.598 171 F HA 0.318 4.845 4.527 -0.000 0.000 0.327 171 F C -0.331 175.639 175.800 0.283 0.000 1.057 171 F CA -1.198 56.923 58.000 0.201 0.000 0.957 171 F CB 1.425 40.543 39.000 0.197 0.000 1.278 171 F HN -0.088 nan 8.300 nan 0.000 0.484 172 E N 0.983 121.450 120.200 0.444 0.000 2.293 172 E HA 0.583 4.933 4.350 -0.000 0.000 0.270 172 E C -1.449 175.238 176.600 0.145 0.000 0.879 172 E CA -0.720 55.886 56.400 0.343 0.000 0.756 172 E CB 2.592 32.418 29.700 0.210 0.000 1.208 172 E HN 0.527 nan 8.360 nan 0.000 0.428 173 I N 3.263 123.774 120.570 -0.098 0.000 2.472 173 I HA 0.068 4.238 4.170 -0.000 0.000 0.290 173 I C 0.865 176.922 176.117 -0.099 0.000 1.016 173 I CA -0.301 60.840 61.300 -0.265 0.000 1.348 173 I CB 0.939 38.571 38.000 -0.615 0.000 1.417 173 I HN 0.609 nan 8.210 nan 0.000 0.521 174 L N 3.378 124.553 121.223 -0.079 0.000 2.356 174 L HA 0.291 4.631 4.340 -0.000 0.000 0.193 174 L C 0.110 176.936 176.870 -0.073 0.000 1.087 174 L CA 0.599 55.406 54.840 -0.055 0.000 0.817 174 L CB 0.154 42.185 42.059 -0.046 0.000 1.035 174 L HN 0.570 nan 8.230 nan 0.000 0.482 175 D N -0.877 119.464 120.400 -0.100 0.000 2.878 175 D HA 0.287 4.927 4.640 -0.000 0.000 0.211 175 D C -1.554 174.668 176.300 -0.129 0.000 1.271 175 D CA -0.128 53.816 54.000 -0.095 0.000 0.845 175 D CB 2.498 43.256 40.800 -0.071 0.000 1.679 175 D HN -0.292 nan 8.370 nan 0.000 0.536 176 V N 2.967 122.809 119.914 -0.121 0.000 2.384 176 V HA 0.619 4.739 4.120 -0.000 0.000 0.287 176 V C 0.061 176.108 176.094 -0.078 0.000 1.020 176 V CA -0.419 61.799 62.300 -0.136 0.000 0.850 176 V CB 1.649 33.392 31.823 -0.134 0.000 0.987 176 V HN 0.714 nan 8.190 nan 0.000 0.436 177 T N 2.796 117.303 114.554 -0.078 0.000 2.815 177 T HA 0.516 4.866 4.350 -0.000 0.000 0.289 177 T C -0.635 174.043 174.700 -0.036 0.000 1.000 177 T CA -0.796 61.276 62.100 -0.047 0.000 0.958 177 T CB 1.207 70.047 68.868 -0.047 0.000 0.944 177 T HN 0.614 nan 8.240 nan 0.000 0.442 178 Q N 3.288 123.081 119.800 -0.011 0.000 2.322 178 Q HA 0.417 4.757 4.340 -0.000 0.000 0.256 178 Q C -0.593 175.407 176.000 -0.000 0.000 0.960 178 Q CA -0.496 55.309 55.803 0.003 0.000 0.934 178 Q CB 1.567 30.323 28.738 0.030 0.000 1.200 178 Q HN 0.553 nan 8.270 nan 0.000 0.435 179 K N 2.979 123.374 120.400 -0.008 0.000 2.579 179 K HA 0.177 4.497 4.320 -0.000 0.000 0.250 179 K C -0.630 175.966 176.600 -0.007 0.000 0.952 179 K CA -0.673 55.608 56.287 -0.009 0.000 0.857 179 K CB 1.520 34.008 32.500 -0.019 0.000 1.123 179 K HN 0.472 nan 8.250 nan 0.000 0.433 180 K N 1.871 122.274 120.400 0.004 0.000 2.230 180 K HA 0.111 4.431 4.320 -0.000 0.000 0.253 180 K C -0.301 176.299 176.600 -0.001 0.000 1.008 180 K CA -0.001 56.291 56.287 0.008 0.000 0.910 180 K CB 0.421 32.934 32.500 0.022 0.000 0.994 180 K HN 0.273 nan 8.250 nan 0.000 0.495 181 N N 0.655 119.355 118.700 -0.000 0.000 2.594 181 N HA 0.154 4.894 4.740 -0.000 0.000 0.280 181 N C -2.051 173.464 175.510 0.008 0.000 1.156 181 N CA -0.259 52.786 53.050 -0.009 0.000 0.831 181 N CB 1.655 40.123 38.487 -0.032 0.000 1.379 181 N HN 0.613 nan 8.380 nan 0.000 0.536 182 S N 1.896 117.604 115.700 0.012 0.000 2.457 182 S HA 0.721 5.191 4.470 -0.000 0.000 0.289 182 S C -0.777 173.834 174.600 0.019 0.000 1.163 182 S CA -0.315 57.901 58.200 0.027 0.000 1.078 182 S CB 0.427 63.640 63.200 0.022 0.000 0.987 182 S HN 0.244 nan 8.310 nan 0.000 0.482 183 V N 4.546 124.488 119.914 0.046 0.000 2.623 183 V HA 0.432 4.552 4.120 -0.000 0.000 0.304 183 V C -0.157 175.961 176.094 0.039 0.000 1.054 183 V CA -0.850 61.464 62.300 0.023 0.000 0.882 183 V CB 2.108 33.964 31.823 0.054 0.000 1.002 183 V HN 0.846 nan 8.190 nan 0.000 0.424 184 T N 4.146 118.663 114.554 -0.062 0.000 2.875 184 T HA 0.665 5.015 4.350 -0.000 0.000 0.284 184 T C -0.944 173.648 174.700 -0.180 0.000 0.995 184 T CA -0.111 61.952 62.100 -0.060 0.000 1.060 184 T CB 0.876 69.701 68.868 -0.070 0.000 0.967 184 T HN 0.456 nan 8.240 nan 0.000 0.476 185 Y N 0.783 121.089 120.300 0.011 0.000 2.549 185 Y HA 0.378 4.928 4.550 -0.000 0.000 0.339 185 Y C 1.079 176.981 175.900 0.002 0.000 1.053 185 Y CA -0.906 57.222 58.100 0.047 0.000 1.105 185 Y CB 1.674 40.237 38.460 0.173 0.000 1.258 185 Y HN 0.638 nan 8.280 nan 0.000 0.478 186 S N 0.032 115.841 115.700 0.181 0.000 3.513 186 S HA 0.215 4.685 4.470 -0.000 0.000 0.209 186 S C 0.344 174.986 174.600 0.069 0.000 1.446 186 S CA 0.091 58.337 58.200 0.077 0.000 1.150 186 S CB -1.124 62.106 63.200 0.050 0.000 1.266 186 S HN 0.801 nan 8.310 nan 0.000 0.502 187 C N -1.473 117.860 119.300 0.054 0.000 3.673 187 C HA 0.467 4.926 4.460 -0.000 0.000 0.493 187 C C 0.564 175.545 174.990 -0.015 0.000 1.181 187 C CA -0.067 58.966 59.018 0.026 0.000 2.391 187 C CB -0.363 27.403 27.740 0.043 0.000 3.147 187 C HN 0.627 nan 8.230 nan 0.000 0.434 188 C N 2.602 121.868 119.300 -0.057 0.000 2.397 188 C HA 0.620 5.080 4.460 -0.000 0.000 0.343 188 C C -0.623 174.247 174.990 -0.200 0.000 1.188 188 C CA -0.652 58.280 59.018 -0.143 0.000 1.992 188 C CB 0.684 28.281 27.740 -0.239 0.000 2.358 188 C HN 0.465 nan 8.230 nan 0.000 0.518 189 P HA -0.227 nan 4.420 nan 0.000 0.216 189 P C 0.798 178.015 177.300 -0.138 0.000 1.062 189 P CA 1.887 64.918 63.100 -0.116 0.000 0.995 189 P CB 0.280 31.948 31.700 -0.055 0.000 0.762 190 E N -1.868 118.195 120.200 -0.229 0.000 4.168 190 E HA 0.592 4.942 4.350 -0.000 0.000 0.270 190 E C -0.284 176.191 176.600 -0.209 0.000 0.941 190 E CA -0.270 56.042 56.400 -0.146 0.000 1.248 190 E CB 0.232 29.911 29.700 -0.035 0.000 2.362 190 E HN 0.049 nan 8.360 nan 0.000 0.486 191 A N 0.624 123.346 122.820 -0.162 0.000 2.437 191 A HA 0.501 4.821 4.320 -0.000 0.000 0.293 191 A C -1.751 175.821 177.584 -0.021 0.000 1.038 191 A CA -0.566 51.427 52.037 -0.073 0.000 0.708 191 A CB 0.221 19.225 19.000 0.007 0.000 1.251 191 A HN 0.410 nan 8.150 nan 0.000 0.409 192 Y N 2.116 122.521 120.300 0.176 0.000 2.683 192 Y HA 0.098 4.648 4.550 -0.000 0.000 0.355 192 Y C 1.077 177.065 175.900 0.146 0.000 1.199 192 Y CA 0.728 58.936 58.100 0.181 0.000 1.654 192 Y CB -0.033 38.508 38.460 0.135 0.000 1.361 192 Y HN 0.660 nan 8.280 nan 0.000 0.493 193 E N 3.176 123.516 120.200 0.232 0.000 2.413 193 E HA 0.073 4.423 4.350 -0.000 0.000 0.263 193 E C -0.883 175.809 176.600 0.154 0.000 1.015 193 E CA 0.125 56.618 56.400 0.156 0.000 0.916 193 E CB 0.495 30.270 29.700 0.126 0.000 0.947 193 E HN 0.565 nan 8.360 nan 0.000 0.440 194 D N 0.108 120.557 120.400 0.081 0.000 2.836 194 D HA 0.228 4.868 4.640 -0.000 0.000 0.215 194 D C -1.162 175.137 176.300 -0.002 0.000 1.255 194 D CA -0.663 53.357 54.000 0.034 0.000 0.822 194 D CB 0.684 41.419 40.800 -0.108 0.000 1.656 194 D HN 0.069 nan 8.370 nan 0.000 0.511 195 V N 0.702 120.629 119.914 0.022 0.000 2.607 195 V HA 0.422 4.542 4.120 -0.000 0.000 0.289 195 V C 0.276 176.357 176.094 -0.021 0.000 1.053 195 V CA -0.443 61.865 62.300 0.013 0.000 0.996 195 V CB 1.446 33.296 31.823 0.046 0.000 0.995 195 V HN 0.677 nan 8.190 nan 0.000 0.476 196 E N 3.332 123.514 120.200 -0.029 0.000 2.186 196 E HA 0.462 4.812 4.350 -0.000 0.000 0.255 196 E C -1.486 175.089 176.600 -0.041 0.000 0.881 196 E CA -0.424 55.946 56.400 -0.049 0.000 0.752 196 E CB 1.760 31.425 29.700 -0.059 0.000 1.176 196 E HN 0.507 nan 8.360 nan 0.000 0.421 197 V N 3.030 122.917 119.914 -0.045 0.000 2.509 197 V HA 0.238 4.358 4.120 -0.000 0.000 0.284 197 V C 0.151 176.188 176.094 -0.096 0.000 1.047 197 V CA -0.387 61.887 62.300 -0.042 0.000 0.952 197 V CB 1.688 33.520 31.823 0.017 0.000 0.988 197 V HN 0.593 nan 8.190 nan 0.000 0.469 198 S N 4.285 119.916 115.700 -0.116 0.000 2.601 198 S HA 0.467 4.937 4.470 -0.000 0.000 0.312 198 S C -0.597 173.876 174.600 -0.213 0.000 1.107 198 S CA -0.355 57.760 58.200 -0.142 0.000 1.129 198 S CB 0.615 63.752 63.200 -0.104 0.000 0.982 198 S HN 0.563 nan 8.310 nan 0.000 0.469 199 L N 5.653 126.710 121.223 -0.278 0.000 2.288 199 L HA 0.490 4.830 4.340 -0.000 0.000 0.283 199 L C -0.219 176.558 176.870 -0.155 0.000 1.072 199 L CA -0.203 54.419 54.840 -0.363 0.000 0.862 199 L CB 0.184 41.874 42.059 -0.615 0.000 1.245 199 L HN 0.394 nan 8.230 nan 0.000 0.432 200 N N 4.951 123.555 118.700 -0.159 0.000 2.458 200 N HA 0.459 5.199 4.740 -0.000 0.000 0.270 200 N C -0.943 174.534 175.510 -0.055 0.000 1.102 200 N CA -0.018 52.944 53.050 -0.146 0.000 0.967 200 N CB 0.437 38.844 38.487 -0.133 0.000 1.078 200 N HN 0.488 nan 8.380 nan 0.000 0.471 201 F N 0.616 120.464 119.950 -0.170 0.000 2.779 201 F HA 0.688 5.215 4.527 -0.000 0.000 0.316 201 F C -1.088 174.692 175.800 -0.033 0.000 1.164 201 F CA -1.261 56.659 58.000 -0.133 0.000 0.924 201 F CB 1.062 39.940 39.000 -0.205 0.000 1.348 201 F HN 0.472 nan 8.300 nan 0.000 0.467 202 R N 1.064 121.759 120.500 0.326 0.000 2.734 202 R HA 0.558 4.898 4.340 -0.000 0.000 0.271 202 R C -1.828 174.788 176.300 0.526 0.000 1.021 202 R CA -1.305 54.954 56.100 0.265 0.000 0.893 202 R CB 1.710 32.074 30.300 0.107 0.000 1.244 202 R HN 0.737 nan 8.270 nan 0.000 0.464 203 K N 1.374 122.022 120.400 0.414 0.000 2.276 203 K HA 0.152 4.472 4.320 -0.000 0.000 0.259 203 K C -0.020 176.632 176.600 0.087 0.000 1.001 203 K CA -0.147 56.265 56.287 0.209 0.000 0.927 203 K CB 0.734 33.273 32.500 0.064 0.000 0.969 203 K HN 0.349 nan 8.250 nan 0.000 0.490 204 K N 0.280 120.660 120.400 -0.034 0.000 2.284 204 K HA 0.004 4.324 4.320 -0.000 0.000 0.243 204 K C 1.251 177.852 176.600 0.002 0.000 1.075 204 K CA 0.482 56.771 56.287 0.004 0.000 0.868 204 K CB 0.191 32.675 32.500 -0.027 0.000 1.157 204 K HN 0.844 nan 8.250 nan 0.000 0.512 205 G N 0.604 109.408 108.800 0.007 0.000 2.798 205 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.202 205 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.202 205 G C 0.209 175.103 174.900 -0.010 0.000 1.432 205 G CA 0.367 45.469 45.100 0.003 0.000 0.861 205 G HN 0.577 nan 8.290 nan 0.000 0.598 206 R N 0.000 120.493 120.500 -0.012 0.000 2.786 206 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 206 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 206 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535