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 1uv6_1_G 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 SVDPTTENSD DSEYFSQYSR FEILDVTQKK NSVTYSCCPE AYEDVEVSLN DATA SEQUENCE FRKKG 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 0.000 176.862 176.870 -0.014 0.000 1.165 1 L CA 0.000 54.849 54.840 0.014 0.000 0.813 1 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 2 D N 0.511 120.881 120.400 -0.050 0.000 2.442 2 D HA 0.413 5.053 4.640 -0.000 0.000 0.254 2 D C 0.772 177.001 176.300 -0.118 0.000 1.069 2 D CA -0.661 53.303 54.000 -0.060 0.000 1.017 2 D CB 1.126 41.901 40.800 -0.042 0.000 1.172 2 D HN 0.381 nan 8.370 nan 0.000 0.561 3 R N -0.396 120.041 120.500 -0.104 0.000 2.096 3 R HA -0.138 4.202 4.340 -0.000 0.000 0.240 3 R C 2.084 178.305 176.300 -0.132 0.000 1.139 3 R CA 1.952 57.970 56.100 -0.136 0.000 0.952 3 R CB -0.597 29.654 30.300 -0.082 0.000 0.854 3 R HN 0.618 nan 8.270 nan 0.000 0.436 4 A N 1.170 123.938 122.820 -0.088 0.000 1.908 4 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 4 A C 1.585 179.141 177.584 -0.048 0.000 1.181 4 A CA 1.916 53.915 52.037 -0.063 0.000 0.627 4 A CB -0.433 18.529 19.000 -0.063 0.000 0.818 4 A HN 0.237 nan 8.150 nan 0.000 0.445 5 D N -0.012 120.345 120.400 -0.070 0.000 2.117 5 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 5 D C 1.870 178.143 176.300 -0.046 0.000 0.987 5 D CA 1.221 55.202 54.000 -0.032 0.000 0.829 5 D CB -0.372 40.397 40.800 -0.053 0.000 0.961 5 D HN 0.524 nan 8.370 nan 0.000 0.460 6 I N 0.458 120.904 120.570 -0.207 0.000 2.226 6 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 6 I C 2.351 178.331 176.117 -0.229 0.000 1.100 6 I CA 0.775 61.848 61.300 -0.378 0.000 1.374 6 I CB -0.096 37.399 38.000 -0.843 0.000 1.057 6 I HN -0.047 nan 8.210 nan 0.000 0.413 7 L N -1.014 120.118 121.223 -0.151 0.000 2.156 7 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 7 L C 2.553 179.426 176.870 0.005 0.000 1.095 7 L CA 0.983 55.778 54.840 -0.075 0.000 0.770 7 L CB -0.624 41.401 42.059 -0.057 0.000 0.914 7 L HN 0.223 nan 8.230 nan 0.000 0.439 8 Y N 1.376 121.625 120.300 -0.086 0.000 2.114 8 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 8 Y C 2.496 178.370 175.900 -0.043 0.000 1.143 8 Y CA 1.795 59.862 58.100 -0.056 0.000 1.135 8 Y CB -0.262 38.166 38.460 -0.053 0.000 0.980 8 Y HN 0.211 nan 8.280 nan 0.000 0.499 9 N N 0.639 119.315 118.700 -0.039 0.000 2.069 9 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 9 N C 2.038 177.479 175.510 -0.116 0.000 1.031 9 N CA 2.056 55.041 53.050 -0.108 0.000 0.852 9 N CB -0.615 37.869 38.487 -0.006 0.000 1.018 9 N HN 0.465 nan 8.380 nan 0.000 0.423 10 I N 0.842 121.370 120.570 -0.071 0.000 2.142 10 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 10 I C 2.662 178.746 176.117 -0.056 0.000 1.078 10 I CA 0.973 62.253 61.300 -0.032 0.000 1.343 10 I CB -0.168 37.826 38.000 -0.010 0.000 1.046 10 I HN 0.116 nan 8.210 nan 0.000 0.405 11 R N 0.420 120.868 120.500 -0.086 0.000 2.091 11 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 11 R C 2.316 178.537 176.300 -0.132 0.000 1.136 11 R CA 1.380 57.428 56.100 -0.087 0.000 0.959 11 R CB -0.009 30.245 30.300 -0.076 0.000 0.856 11 R HN 0.343 nan 8.270 nan 0.000 0.437 12 Q N -0.764 118.888 119.800 -0.247 0.000 2.230 12 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 12 Q C 1.673 177.585 176.000 -0.146 0.000 0.963 12 Q CA 1.962 57.605 55.803 -0.265 0.000 0.866 12 Q CB 0.415 28.854 28.738 -0.497 0.000 0.931 12 Q HN 0.557 nan 8.270 nan 0.000 0.452 13 T N -4.651 109.840 114.554 -0.105 0.000 3.004 13 T HA 0.189 4.539 4.350 -0.000 0.000 0.266 13 T C 0.870 175.563 174.700 -0.012 0.000 0.986 13 T CA -0.061 62.010 62.100 -0.049 0.000 0.902 13 T CB 0.387 69.233 68.868 -0.036 0.000 1.118 13 T HN -0.025 nan 8.240 nan 0.000 0.522 14 S N 1.473 117.171 115.700 -0.004 0.000 2.576 14 S HA 0.422 4.892 4.470 -0.000 0.000 0.276 14 S C -0.096 174.529 174.600 0.041 0.000 1.339 14 S CA -0.545 57.676 58.200 0.036 0.000 1.039 14 S CB 0.152 63.385 63.200 0.055 0.000 0.902 14 S HN 0.265 nan 8.310 nan 0.000 0.516 15 R N 3.861 124.401 120.500 0.068 0.000 2.494 15 R HA 0.280 4.620 4.340 -0.000 0.000 0.284 15 R C -2.108 174.270 176.300 0.130 0.000 1.525 15 R CA -2.060 54.082 56.100 0.069 0.000 1.460 15 R CB 1.099 31.423 30.300 0.041 0.000 1.134 15 R HN 0.542 nan 8.270 nan 0.000 0.592 16 P HA -0.113 nan 4.420 nan 0.000 0.223 16 P C 0.470 177.922 177.300 0.254 0.000 1.151 16 P CA 0.938 64.153 63.100 0.191 0.000 0.787 16 P CB 0.344 32.101 31.700 0.095 0.000 0.788 17 D N -0.400 120.115 120.400 0.191 0.000 2.348 17 D HA -0.031 4.609 4.640 -0.000 0.000 0.216 17 D C 0.407 176.848 176.300 0.236 0.000 0.970 17 D CA 0.334 54.456 54.000 0.204 0.000 0.889 17 D CB -0.423 40.446 40.800 0.116 0.000 0.912 17 D HN 0.050 nan 8.370 nan 0.000 0.524 18 V N 2.231 122.248 119.914 0.170 0.000 2.313 18 V HA 0.200 4.320 4.120 -0.000 0.000 0.278 18 V C 0.405 176.260 176.094 -0.398 0.000 1.017 18 V CA -1.118 61.166 62.300 -0.027 0.000 0.823 18 V CB 1.574 33.376 31.823 -0.036 0.000 1.010 18 V HN 0.103 nan 8.190 nan 0.000 0.443 19 I N 8.447 128.666 120.570 -0.585 0.000 2.742 19 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 19 I C -1.382 174.244 176.117 -0.818 0.000 1.186 19 I CA -1.055 59.494 61.300 -1.251 0.000 1.417 19 I CB 1.221 38.778 38.000 -0.738 0.000 1.377 19 I HN 0.479 nan 8.210 nan 0.000 0.556 20 P HA 0.059 nan 4.420 nan 0.000 0.226 20 P C -0.214 176.908 177.300 -0.297 0.000 1.783 20 P CA -0.224 62.634 63.100 -0.403 0.000 0.980 20 P CB -0.433 31.119 31.700 -0.246 0.000 1.967 21 T N 1.846 116.228 114.554 -0.286 0.000 2.867 21 T HA 0.039 4.389 4.350 -0.000 0.000 0.297 21 T C 0.409 175.040 174.700 -0.116 0.000 0.989 21 T CA 0.450 62.437 62.100 -0.189 0.000 1.159 21 T CB 0.066 68.834 68.868 -0.167 0.000 0.928 21 T HN 0.279 nan 8.240 nan 0.000 0.538 22 Q N 4.809 124.559 119.800 -0.083 0.000 2.368 22 Q HA 0.420 4.760 4.340 -0.000 0.000 0.256 22 Q C 0.578 176.552 176.000 -0.044 0.000 0.980 22 Q CA -0.546 55.225 55.803 -0.053 0.000 0.887 22 Q CB 1.121 29.837 28.738 -0.036 0.000 1.221 22 Q HN 0.706 nan 8.270 nan 0.000 0.458 23 R N 1.245 121.722 120.500 -0.038 0.000 4.031 23 R HA -0.234 4.106 4.340 -0.000 0.000 0.308 23 R C -0.005 176.275 176.300 -0.033 0.000 0.242 23 R CA 1.096 57.178 56.100 -0.030 0.000 1.038 23 R CB -0.962 29.325 30.300 -0.022 0.000 1.023 23 R HN 0.570 nan 8.270 nan 0.000 0.549 24 D N 1.482 121.865 120.400 -0.027 0.000 2.368 24 D HA 0.169 4.809 4.640 -0.000 0.000 0.218 24 D C -0.278 176.002 176.300 -0.033 0.000 1.112 24 D CA 0.142 54.127 54.000 -0.026 0.000 0.834 24 D CB 0.264 41.055 40.800 -0.015 0.000 0.953 24 D HN 0.087 nan 8.370 nan 0.000 0.505 25 R N 1.046 121.521 120.500 -0.041 0.000 2.474 25 R HA 0.358 4.698 4.340 -0.000 0.000 0.295 25 R C -2.367 173.900 176.300 -0.054 0.000 0.980 25 R CA -1.643 54.434 56.100 -0.038 0.000 0.934 25 R CB 1.644 31.927 30.300 -0.029 0.000 1.101 25 R HN -0.065 nan 8.270 nan 0.000 0.469 26 P HA 0.014 nan 4.420 nan 0.000 0.272 26 P C -0.631 176.639 177.300 -0.049 0.000 1.223 26 P CA -0.240 62.823 63.100 -0.061 0.000 0.784 26 P CB 0.692 32.369 31.700 -0.039 0.000 0.923 27 V N 2.146 122.016 119.914 -0.074 0.000 2.470 27 V HA 0.203 4.323 4.120 -0.000 0.000 0.276 27 V C 1.054 177.176 176.094 0.047 0.000 1.040 27 V CA -0.181 62.100 62.300 -0.032 0.000 1.008 27 V CB 0.003 31.759 31.823 -0.112 0.000 0.990 27 V HN 0.682 nan 8.190 nan 0.000 0.477 28 A N 6.296 129.166 122.820 0.083 0.000 2.437 28 A HA 0.527 4.847 4.320 -0.000 0.000 0.303 28 A C -0.196 177.496 177.584 0.180 0.000 1.324 28 A CA -0.215 51.885 52.037 0.105 0.000 0.983 28 A CB -0.084 18.965 19.000 0.083 0.000 1.142 28 A HN 0.644 nan 8.150 nan 0.000 0.541 29 V N 3.584 123.605 119.914 0.178 0.000 2.439 29 V HA 0.463 4.583 4.120 -0.000 0.000 0.282 29 V C 0.591 176.792 176.094 0.179 0.000 1.039 29 V CA -0.108 62.333 62.300 0.236 0.000 0.913 29 V CB 1.500 33.427 31.823 0.174 0.000 0.983 29 V HN 0.979 nan 8.190 nan 0.000 0.460 30 S N 4.482 120.300 115.700 0.195 0.000 2.475 30 S HA 0.847 5.317 4.470 -0.000 0.000 0.298 30 S C -0.857 173.825 174.600 0.137 0.000 1.119 30 S CA -0.681 57.600 58.200 0.136 0.000 1.085 30 S CB 1.829 65.094 63.200 0.108 0.000 1.028 30 S HN 0.415 nan 8.310 nan 0.000 0.489 31 V N 1.983 121.954 119.914 0.094 0.000 2.709 31 V HA 0.861 4.981 4.120 -0.000 0.000 0.308 31 V C -0.407 175.713 176.094 0.043 0.000 1.062 31 V CA -0.527 61.819 62.300 0.076 0.000 0.901 31 V CB 1.696 33.551 31.823 0.053 0.000 1.003 31 V HN 1.096 nan 8.190 nan 0.000 0.425 32 S N 5.434 121.156 115.700 0.037 0.000 2.649 32 S HA 0.618 5.087 4.470 -0.000 0.000 0.274 32 S C -1.358 173.233 174.600 -0.015 0.000 1.176 32 S CA -0.631 57.575 58.200 0.012 0.000 0.988 32 S CB 0.978 64.203 63.200 0.040 0.000 1.071 32 S HN 0.599 nan 8.310 nan 0.000 0.478 33 L N 4.844 125.995 121.223 -0.120 0.000 2.276 33 L HA 0.551 4.891 4.340 -0.000 0.000 0.286 33 L C 0.044 176.735 176.870 -0.299 0.000 1.061 33 L CA -0.658 54.016 54.840 -0.277 0.000 0.807 33 L CB 1.077 42.727 42.059 -0.681 0.000 1.177 33 L HN 0.567 nan 8.230 nan 0.000 0.429 34 K N 4.604 124.891 120.400 -0.188 0.000 2.316 34 K HA 0.410 4.730 4.320 -0.000 0.000 0.267 34 K C -0.865 175.583 176.600 -0.255 0.000 1.025 34 K CA -0.528 55.682 56.287 -0.129 0.000 0.896 34 K CB 1.359 33.873 32.500 0.024 0.000 1.124 34 K HN 0.205 nan 8.250 nan 0.000 0.451 35 F N 2.863 122.828 119.950 0.025 0.000 2.456 35 F HA 0.079 4.606 4.527 -0.000 0.000 0.358 35 F C 1.692 177.577 175.800 0.142 0.000 1.095 35 F CA -0.396 57.659 58.000 0.091 0.000 1.216 35 F CB 0.477 39.495 39.000 0.030 0.000 1.125 35 F HN 0.368 nan 8.300 nan 0.000 0.549 36 I N 1.022 121.726 120.570 0.223 0.000 3.039 36 I HA 0.106 4.276 4.170 -0.000 0.000 0.270 36 I C 0.507 176.610 176.117 -0.023 0.000 1.150 36 I CA 0.723 62.032 61.300 0.015 0.000 1.448 36 I CB -0.566 37.328 38.000 -0.178 0.000 1.197 36 I HN 0.473 nan 8.210 nan 0.000 0.450 37 N N 0.138 118.934 118.700 0.159 0.000 2.484 37 N HA 0.483 5.223 4.740 -0.000 0.000 0.269 37 N C -1.505 174.158 175.510 0.256 0.000 1.237 37 N CA -0.350 52.717 53.050 0.027 0.000 0.838 37 N CB 3.122 41.591 38.487 -0.030 0.000 1.593 37 N HN -0.147 nan 8.380 nan 0.000 0.485 38 I N 2.928 123.634 120.570 0.225 0.000 2.439 38 I HA 0.289 4.459 4.170 -0.000 0.000 0.283 38 I C 0.980 177.169 176.117 0.121 0.000 1.023 38 I CA -0.283 61.054 61.300 0.061 0.000 1.100 38 I CB 1.802 39.693 38.000 -0.181 0.000 1.238 38 I HN 0.423 nan 8.210 nan 0.000 0.445 39 L N 4.163 125.435 121.223 0.081 0.000 2.357 39 L HA 0.337 4.677 4.340 -0.000 0.000 0.211 39 L C 0.495 177.460 176.870 0.158 0.000 1.075 39 L CA 0.528 55.447 54.840 0.132 0.000 0.830 39 L CB 0.345 42.457 42.059 0.089 0.000 0.996 39 L HN 0.570 nan 8.230 nan 0.000 0.467 40 E N -0.468 119.784 120.200 0.086 0.000 2.354 40 E HA 0.509 4.859 4.350 -0.000 0.000 0.283 40 E C -1.724 174.891 176.600 0.025 0.000 0.938 40 E CA -0.346 56.117 56.400 0.105 0.000 0.777 40 E CB 2.568 32.320 29.700 0.086 0.000 1.222 40 E HN -0.255 nan 8.360 nan 0.000 0.423 41 V N 3.721 123.685 119.914 0.084 0.000 2.841 41 V HA 0.571 4.691 4.120 -0.000 0.000 0.310 41 V C -1.084 175.081 176.094 0.118 0.000 1.090 41 V CA -0.900 61.434 62.300 0.057 0.000 0.930 41 V CB 2.256 34.075 31.823 -0.006 0.000 1.014 41 V HN 0.685 nan 8.190 nan 0.000 0.425 42 N N 2.255 121.010 118.700 0.093 0.000 2.549 42 N HA 0.247 4.987 4.740 -0.000 0.000 0.281 42 N C 0.419 175.973 175.510 0.073 0.000 1.084 42 N CA -0.326 52.774 53.050 0.083 0.000 0.862 42 N CB 2.242 40.768 38.487 0.066 0.000 1.333 42 N HN 0.857 nan 8.380 nan 0.000 0.523 43 E N 3.014 123.256 120.200 0.070 0.000 2.208 43 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 43 E C 1.162 177.785 176.600 0.039 0.000 0.988 43 E CA 0.784 57.214 56.400 0.050 0.000 0.828 43 E CB 0.296 30.021 29.700 0.042 0.000 0.763 43 E HN 0.677 nan 8.360 nan 0.000 0.478 44 I N 0.517 121.111 120.570 0.040 0.000 2.193 44 I HA -0.203 3.967 4.170 -0.000 0.000 0.240 44 I C 2.546 178.683 176.117 0.033 0.000 1.084 44 I CA 1.637 62.957 61.300 0.033 0.000 1.365 44 I CB -0.178 37.841 38.000 0.031 0.000 1.064 44 I HN 0.219 nan 8.210 nan 0.000 0.410 45 T N -2.733 111.844 114.554 0.038 0.000 3.100 45 T HA 0.061 4.411 4.350 -0.000 0.000 0.253 45 T C 0.793 175.519 174.700 0.043 0.000 1.118 45 T CA -0.092 62.031 62.100 0.037 0.000 1.058 45 T CB -0.247 68.643 68.868 0.036 0.000 0.953 45 T HN 0.268 nan 8.240 nan 0.000 0.515 46 N N 2.047 120.776 118.700 0.048 0.000 2.725 46 N HA -0.127 4.613 4.740 -0.000 0.000 0.251 46 N C -0.944 174.608 175.510 0.070 0.000 1.031 46 N CA 0.850 53.933 53.050 0.056 0.000 0.720 46 N CB -1.167 37.349 38.487 0.049 0.000 0.930 46 N HN 0.767 nan 8.380 nan 0.000 0.543 47 E N -0.708 119.534 120.200 0.070 0.000 2.288 47 E HA 0.699 5.049 4.350 -0.000 0.000 0.268 47 E C -0.767 175.879 176.600 0.077 0.000 0.885 47 E CA -0.807 55.638 56.400 0.075 0.000 0.767 47 E CB 2.855 32.587 29.700 0.054 0.000 1.220 47 E HN -0.024 nan 8.360 nan 0.000 0.427 48 V N 1.826 121.797 119.914 0.094 0.000 2.841 48 V HA 0.333 4.453 4.120 -0.000 0.000 0.310 48 V C -1.620 174.535 176.094 0.101 0.000 1.090 48 V CA -0.608 61.729 62.300 0.063 0.000 0.930 48 V CB 2.363 34.206 31.823 0.033 0.000 1.014 48 V HN 0.672 nan 8.190 nan 0.000 0.425 49 D N 3.226 123.656 120.400 0.051 0.000 2.629 49 D HA 0.699 5.339 4.640 -0.000 0.000 0.250 49 D C -1.454 174.905 176.300 0.099 0.000 1.126 49 D CA -0.028 54.020 54.000 0.081 0.000 0.852 49 D CB 2.093 42.922 40.800 0.049 0.000 1.335 49 D HN 0.300 nan 8.370 nan 0.000 0.518 50 V N 3.156 123.197 119.914 0.212 0.000 2.932 50 V HA 0.437 4.557 4.120 -0.000 0.000 0.307 50 V C -0.706 175.608 176.094 0.366 0.000 1.147 50 V CA -0.758 61.723 62.300 0.301 0.000 0.951 50 V CB 2.472 34.535 31.823 0.400 0.000 1.031 50 V HN 0.414 nan 8.190 nan 0.000 0.426 51 V N 5.425 125.537 119.914 0.330 0.000 2.444 51 V HA 0.704 4.824 4.120 -0.000 0.000 0.294 51 V C -0.765 175.500 176.094 0.284 0.000 1.022 51 V CA -0.509 61.908 62.300 0.195 0.000 0.850 51 V CB 1.230 33.110 31.823 0.095 0.000 0.992 51 V HN 0.771 nan 8.190 nan 0.000 0.426 52 F N 1.783 121.785 119.950 0.087 0.000 2.613 52 F HA 0.824 5.351 4.527 -0.000 0.000 0.310 52 F C -1.531 174.323 175.800 0.090 0.000 1.085 52 F CA -1.532 56.425 58.000 -0.072 0.000 0.945 52 F CB 1.255 40.055 39.000 -0.332 0.000 1.298 52 F HN 0.309 nan 8.300 nan 0.000 0.455 53 W N 2.312 123.595 121.300 -0.028 0.000 2.338 53 W HA 0.436 5.096 4.660 -0.000 0.000 0.307 53 W C -0.164 176.357 176.519 0.002 0.000 1.167 53 W CA -0.949 56.332 57.345 -0.107 0.000 1.208 53 W CB 1.162 30.533 29.460 -0.149 0.000 1.228 53 W HN 0.708 nan 8.180 nan 0.000 0.499 54 Q N 2.916 122.824 119.800 0.180 0.000 2.673 54 Q HA 0.084 4.424 4.340 -0.000 0.000 0.224 54 Q C 0.097 176.123 176.000 0.044 0.000 1.226 54 Q CA -0.226 55.673 55.803 0.161 0.000 1.019 54 Q CB 0.413 29.254 28.738 0.171 0.000 1.312 54 Q HN 0.470 nan 8.270 nan 0.000 0.566 55 Q N 2.461 122.306 119.800 0.075 0.000 2.276 55 Q HA 0.090 4.430 4.340 -0.000 0.000 0.267 55 Q C -1.106 174.947 176.000 0.088 0.000 1.135 55 Q CA 0.452 56.289 55.803 0.057 0.000 0.910 55 Q CB 0.527 29.314 28.738 0.081 0.000 1.271 55 Q HN 0.420 nan 8.270 nan 0.000 0.417 56 T N 3.457 118.084 114.554 0.121 0.000 2.812 56 T HA 0.416 4.766 4.350 -0.000 0.000 0.282 56 T C -0.677 174.209 174.700 0.310 0.000 0.990 56 T CA -0.488 61.769 62.100 0.261 0.000 0.960 56 T CB 1.805 70.894 68.868 0.368 0.000 0.948 56 T HN 0.396 nan 8.240 nan 0.000 0.438 57 T N 3.542 118.294 114.554 0.331 0.000 2.886 57 T HA 0.747 5.097 4.350 -0.000 0.000 0.292 57 T C -1.566 173.375 174.700 0.401 0.000 1.012 57 T CA -0.677 61.530 62.100 0.179 0.000 0.982 57 T CB 0.883 69.802 68.868 0.086 0.000 1.018 57 T HN 0.766 nan 8.240 nan 0.000 0.451 58 W N 1.014 122.376 121.300 0.104 0.000 2.926 58 W HA 0.750 5.410 4.660 -0.000 0.000 0.361 58 W C -1.670 174.908 176.519 0.099 0.000 1.195 58 W CA -0.853 56.563 57.345 0.118 0.000 1.177 58 W CB 0.525 30.105 29.460 0.201 0.000 1.453 58 W HN 0.474 nan 8.180 nan 0.000 0.571 59 S N 1.273 117.144 115.700 0.285 0.000 2.472 59 S HA 0.434 4.904 4.470 -0.000 0.000 0.303 59 S C -1.764 172.989 174.600 0.254 0.000 1.099 59 S CA -0.367 57.909 58.200 0.126 0.000 1.077 59 S CB 0.987 64.237 63.200 0.084 0.000 1.031 59 S HN 0.432 nan 8.310 nan 0.000 0.487 60 D N 2.058 122.544 120.400 0.144 0.000 2.358 60 D HA 0.239 4.879 4.640 -0.000 0.000 0.253 60 D C 0.755 177.094 176.300 0.066 0.000 1.288 60 D CA -0.434 53.655 54.000 0.149 0.000 0.950 60 D CB 0.726 41.687 40.800 0.267 0.000 1.197 60 D HN 0.435 nan 8.370 nan 0.000 0.550 61 R N 0.994 121.512 120.500 0.030 0.000 2.193 61 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 61 R C 1.683 177.999 176.300 0.026 0.000 1.110 61 R CA 1.758 57.864 56.100 0.009 0.000 0.988 61 R CB 0.130 30.427 30.300 -0.006 0.000 0.871 61 R HN 0.478 nan 8.270 nan 0.000 0.458 62 T N -2.080 112.497 114.554 0.039 0.000 3.072 62 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 62 T C 1.691 176.441 174.700 0.083 0.000 1.127 62 T CA 0.598 62.727 62.100 0.049 0.000 1.107 62 T CB -0.034 68.856 68.868 0.036 0.000 0.910 62 T HN 0.186 nan 8.240 nan 0.000 0.513 63 L N 0.511 121.798 121.223 0.106 0.000 2.509 63 L HA 0.428 4.768 4.340 -0.000 0.000 0.222 63 L C 1.788 178.811 176.870 0.256 0.000 1.123 63 L CA -0.283 54.659 54.840 0.170 0.000 0.856 63 L CB -0.571 41.590 42.059 0.170 0.000 0.985 63 L HN 0.293 nan 8.230 nan 0.000 0.456 64 A N 0.666 123.565 122.820 0.131 0.000 2.466 64 A HA 0.227 4.547 4.320 -0.000 0.000 0.238 64 A C -0.738 176.973 177.584 0.212 0.000 1.074 64 A CA 0.044 52.104 52.037 0.037 0.000 0.774 64 A CB -0.117 18.846 19.000 -0.062 0.000 1.015 64 A HN 0.407 nan 8.150 nan 0.000 0.498 65 W N 0.430 121.731 121.300 0.002 0.000 3.062 65 W HA 0.555 5.215 4.660 -0.000 0.000 0.336 65 W C -0.776 175.746 176.519 0.005 0.000 1.224 65 W CA -1.087 56.263 57.345 0.008 0.000 1.159 65 W CB 0.715 30.183 29.460 0.014 0.000 1.454 65 W HN 0.681 nan 8.180 nan 0.000 0.569 66 N N 1.203 120.026 118.700 0.205 0.000 2.416 66 N HA 0.163 4.903 4.740 -0.000 0.000 0.265 66 N C 0.723 176.345 175.510 0.187 0.000 1.195 66 N CA 0.270 53.381 53.050 0.102 0.000 0.943 66 N CB 0.776 39.331 38.487 0.113 0.000 1.115 66 N HN 0.574 nan 8.380 nan 0.000 0.481 67 S N 1.560 117.266 115.700 0.010 0.000 2.685 67 S HA 0.006 4.476 4.470 -0.000 0.000 0.240 67 S C 1.477 176.094 174.600 0.027 0.000 0.967 67 S CA -0.071 58.174 58.200 0.075 0.000 1.009 67 S CB -0.212 62.940 63.200 -0.081 0.000 0.776 67 S HN 0.593 nan 8.310 nan 0.000 0.467 68 S N 1.634 117.339 115.700 0.008 0.000 2.343 68 S HA -0.117 4.353 4.470 -0.000 0.000 0.219 68 S C 0.549 174.950 174.600 -0.333 0.000 1.033 68 S CA 0.768 58.870 58.200 -0.163 0.000 1.014 68 S CB -0.828 62.299 63.200 -0.122 0.000 0.915 68 S HN 0.775 nan 8.310 nan 0.000 0.435 69 H N 0.791 119.901 119.070 0.067 0.000 2.429 69 H HA 0.708 5.264 4.556 -0.000 0.000 0.237 69 H C -0.786 174.586 175.328 0.073 0.000 1.378 69 H CA -0.225 55.856 56.048 0.056 0.000 1.170 69 H CB 0.485 30.271 29.762 0.039 0.000 1.671 69 H HN 0.206 nan 8.280 nan 0.000 0.541 70 S N 0.538 116.335 115.700 0.161 0.000 2.596 70 S HA 0.399 4.869 4.470 -0.000 0.000 0.270 70 S C -2.691 172.029 174.600 0.201 0.000 1.155 70 S CA -1.354 56.956 58.200 0.183 0.000 0.827 70 S CB 1.806 65.163 63.200 0.263 0.000 1.130 70 S HN 0.094 nan 8.310 nan 0.000 0.467 71 P HA 0.184 nan 4.420 nan 0.000 0.267 71 P C 0.124 177.629 177.300 0.342 0.000 1.200 71 P CA 0.055 63.274 63.100 0.199 0.000 0.772 71 P CB 0.402 32.180 31.700 0.130 0.000 0.855 72 D N 1.039 121.564 120.400 0.209 0.000 2.183 72 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 72 D C 0.041 176.475 176.300 0.222 0.000 0.969 72 D CA 1.473 55.558 54.000 0.142 0.000 0.842 72 D CB 0.393 41.219 40.800 0.042 0.000 0.957 72 D HN 0.409 nan 8.370 nan 0.000 0.484 73 Q N -0.686 119.291 119.800 0.294 0.000 2.379 73 Q HA 0.521 4.861 4.340 -0.000 0.000 0.278 73 Q C -1.319 174.827 176.000 0.243 0.000 1.068 73 Q CA -1.037 54.937 55.803 0.285 0.000 0.816 73 Q CB 3.253 32.064 28.738 0.121 0.000 1.387 73 Q HN -0.006 nan 8.270 nan 0.000 0.413 74 V N -2.057 117.988 119.914 0.218 0.000 3.040 74 V HA 0.747 4.867 4.120 -0.000 0.000 0.312 74 V C -0.589 175.533 176.094 0.047 0.000 1.115 74 V CA -0.765 61.572 62.300 0.062 0.000 0.998 74 V CB 2.156 33.942 31.823 -0.061 0.000 1.042 74 V HN 0.675 nan 8.190 nan 0.000 0.433 75 S N 1.370 117.078 115.700 0.012 0.000 2.480 75 S HA 0.797 5.267 4.470 -0.000 0.000 0.286 75 S C -0.446 174.151 174.600 -0.004 0.000 1.180 75 S CA -0.459 57.744 58.200 0.006 0.000 1.075 75 S CB 1.293 64.492 63.200 -0.003 0.000 0.996 75 S HN 0.816 nan 8.310 nan 0.000 0.487 76 V N 5.333 125.246 119.914 -0.001 0.000 2.638 76 V HA 0.410 4.530 4.120 -0.000 0.000 0.306 76 V C -2.519 173.564 176.094 -0.018 0.000 1.052 76 V CA -2.338 59.958 62.300 -0.008 0.000 0.885 76 V CB 1.811 33.638 31.823 0.006 0.000 0.999 76 V HN 0.598 nan 8.190 nan 0.000 0.424 77 P HA 0.170 nan 4.420 nan 0.000 0.265 77 P C 1.156 178.420 177.300 -0.061 0.000 1.193 77 P CA 0.006 63.084 63.100 -0.037 0.000 0.765 77 P CB 0.456 32.140 31.700 -0.027 0.000 0.823 78 I N 1.025 121.522 120.570 -0.121 0.000 2.567 78 I HA -0.210 3.960 4.170 -0.000 0.000 0.257 78 I C 1.731 177.783 176.117 -0.108 0.000 1.184 78 I CA 1.736 62.928 61.300 -0.180 0.000 1.451 78 I CB -0.923 36.828 38.000 -0.415 0.000 1.089 78 I HN 0.247 nan 8.210 nan 0.000 0.441 79 S N 0.710 116.365 115.700 -0.076 0.000 2.440 79 S HA -0.107 4.363 4.470 -0.000 0.000 0.238 79 S C 1.773 176.363 174.600 -0.016 0.000 1.010 79 S CA 1.374 59.547 58.200 -0.044 0.000 0.972 79 S CB -0.744 62.436 63.200 -0.033 0.000 0.774 79 S HN 0.551 nan 8.310 nan 0.000 0.501 80 S N 0.975 116.669 115.700 -0.010 0.000 2.605 80 S HA 0.462 4.932 4.470 -0.000 0.000 0.217 80 S C 0.121 174.750 174.600 0.048 0.000 0.958 80 S CA -0.281 57.926 58.200 0.012 0.000 0.919 80 S CB -0.267 62.934 63.200 0.002 0.000 0.780 80 S HN 0.440 nan 8.310 nan 0.000 0.507 81 L N -0.380 120.880 121.223 0.062 0.000 2.350 81 L HA 0.556 4.896 4.340 -0.000 0.000 0.260 81 L C -0.758 176.224 176.870 0.186 0.000 1.015 81 L CA -1.053 53.878 54.840 0.152 0.000 0.821 81 L CB 1.285 43.455 42.059 0.184 0.000 1.370 81 L HN 0.284 nan 8.230 nan 0.000 0.416 82 W N 2.382 123.733 121.300 0.085 0.000 2.216 82 W HA 0.515 5.175 4.660 -0.000 0.000 0.326 82 W C -1.119 175.402 176.519 0.003 0.000 1.319 82 W CA -0.013 57.346 57.345 0.024 0.000 1.213 82 W CB 0.806 30.269 29.460 0.005 0.000 1.171 82 W HN 0.087 nan 8.180 nan 0.000 0.557 83 V N 8.807 128.116 119.914 -1.010 0.000 2.638 83 V HA 0.348 4.468 4.120 -0.000 0.000 0.306 83 V C -1.747 173.199 176.094 -1.913 0.000 1.052 83 V CA -2.115 59.447 62.300 -1.231 0.000 0.885 83 V CB 1.884 33.362 31.823 -0.575 0.000 0.999 83 V HN 0.486 nan 8.190 nan 0.000 0.424 84 P HA 0.089 nan 4.420 nan 0.000 0.266 84 P C -0.448 176.521 177.300 -0.551 0.000 1.195 84 P CA -0.020 62.343 63.100 -1.228 0.000 0.768 84 P CB 0.513 31.772 31.700 -0.735 0.000 0.838 85 D N 3.437 123.699 120.400 -0.230 0.000 2.934 85 D HA 0.048 4.688 4.640 -0.000 0.000 0.237 85 D C 0.173 176.533 176.300 0.101 0.000 1.158 85 D CA -0.072 53.919 54.000 -0.014 0.000 0.971 85 D CB -0.740 40.150 40.800 0.151 0.000 1.123 85 D HN 0.274 nan 8.370 nan 0.000 0.467 86 L N 0.393 121.638 121.223 0.037 0.000 2.426 86 L HA 0.453 4.793 4.340 -0.000 0.000 0.271 86 L C 0.605 177.552 176.870 0.129 0.000 1.169 86 L CA -0.372 54.535 54.840 0.111 0.000 0.836 86 L CB 0.838 42.938 42.059 0.068 0.000 1.112 86 L HN 0.277 nan 8.230 nan 0.000 0.465 87 A N 2.461 125.403 122.820 0.204 0.000 2.475 87 A HA 0.790 5.110 4.320 -0.000 0.000 0.301 87 A C -0.634 177.080 177.584 0.217 0.000 1.059 87 A CA -0.577 51.555 52.037 0.158 0.000 0.710 87 A CB 1.652 20.677 19.000 0.042 0.000 1.288 87 A HN 0.731 nan 8.150 nan 0.000 0.408 88 A N 1.276 124.208 122.820 0.186 0.000 2.310 88 A HA 0.527 4.847 4.320 -0.000 0.000 0.300 88 A C 0.301 178.078 177.584 0.322 0.000 1.269 88 A CA -0.402 51.776 52.037 0.235 0.000 0.909 88 A CB -0.383 18.867 19.000 0.417 0.000 1.144 88 A HN 0.780 nan 8.150 nan 0.000 0.540 89 Y N 2.222 122.624 120.300 0.171 0.000 2.207 89 Y HA -0.190 4.360 4.550 -0.000 0.000 0.287 89 Y C 2.015 177.997 175.900 0.137 0.000 1.156 89 Y CA 1.943 60.145 58.100 0.170 0.000 1.182 89 Y CB -0.347 38.218 38.460 0.175 0.000 0.979 89 Y HN 0.853 nan 8.280 nan 0.000 0.521 90 N N 0.084 118.990 118.700 0.343 0.000 2.279 90 N HA 0.223 4.963 4.740 -0.000 0.000 0.226 90 N C 0.039 175.732 175.510 0.304 0.000 1.126 90 N CA 0.294 53.507 53.050 0.273 0.000 0.846 90 N CB -0.160 38.469 38.487 0.236 0.000 1.050 90 N HN 0.038 nan 8.380 nan 0.000 0.502 91 A N 1.157 124.122 122.820 0.240 0.000 2.425 91 A HA 0.435 4.755 4.320 -0.000 0.000 0.249 91 A C 1.079 178.612 177.584 -0.085 0.000 1.084 91 A CA -0.572 51.431 52.037 -0.057 0.000 0.781 91 A CB -0.033 18.880 19.000 -0.145 0.000 1.019 91 A HN 0.515 nan 8.150 nan 0.000 0.490 92 I N -0.262 120.211 120.570 -0.162 0.000 4.050 92 I HA 0.327 4.497 4.170 -0.000 0.000 0.327 92 I C 0.256 176.301 176.117 -0.121 0.000 1.473 92 I CA 0.214 61.455 61.300 -0.097 0.000 1.124 92 I CB 0.009 37.980 38.000 -0.047 0.000 1.129 92 I HN 0.455 nan 8.210 nan 0.000 0.428 93 S N 0.848 116.442 115.700 -0.177 0.000 2.588 93 S HA 0.538 5.008 4.470 -0.000 0.000 0.275 93 S C -0.644 173.863 174.600 -0.154 0.000 1.130 93 S CA -0.921 57.192 58.200 -0.145 0.000 0.855 93 S CB 1.802 64.921 63.200 -0.136 0.000 1.116 93 S HN 0.358 nan 8.310 nan 0.000 0.472 94 K N 0.519 120.849 120.400 -0.116 0.000 2.237 94 K HA 0.438 4.758 4.320 -0.000 0.000 0.270 94 K C -2.647 173.895 176.600 -0.096 0.000 1.015 94 K CA -1.514 54.710 56.287 -0.105 0.000 0.949 94 K CB -0.540 31.908 32.500 -0.087 0.000 0.976 94 K HN 0.366 nan 8.250 nan 0.000 0.472 95 P HA -0.038 nan 4.420 nan 0.000 0.266 95 P C -0.958 176.303 177.300 -0.066 0.000 1.215 95 P CA 0.271 63.334 63.100 -0.061 0.000 0.763 95 P CB 0.499 32.186 31.700 -0.021 0.000 0.806 96 E N 2.930 123.084 120.200 -0.077 0.000 2.052 96 E HA 0.207 4.557 4.350 -0.000 0.000 0.283 96 E C -0.609 175.944 176.600 -0.079 0.000 1.071 96 E CA -0.662 55.698 56.400 -0.066 0.000 0.851 96 E CB 0.494 30.159 29.700 -0.058 0.000 1.066 96 E HN 0.173 nan 8.360 nan 0.000 0.396 97 V N 7.137 127.015 119.914 -0.060 0.000 2.427 97 V HA 0.012 4.132 4.120 -0.000 0.000 0.268 97 V C 1.248 177.309 176.094 -0.054 0.000 1.046 97 V CA 0.134 62.396 62.300 -0.063 0.000 0.970 97 V CB 0.843 32.654 31.823 -0.020 0.000 1.001 97 V HN 0.778 nan 8.190 nan 0.000 0.476 98 L N 3.774 124.955 121.223 -0.069 0.000 2.446 98 L HA 0.109 4.449 4.340 -0.000 0.000 0.219 98 L C 1.234 178.074 176.870 -0.050 0.000 1.116 98 L CA 0.411 55.221 54.840 -0.050 0.000 0.844 98 L CB -0.218 41.817 42.059 -0.039 0.000 0.970 98 L HN 0.813 nan 8.230 nan 0.000 0.457 99 T N -3.113 111.400 114.554 -0.068 0.000 2.948 99 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 99 T C -2.553 172.123 174.700 -0.039 0.000 1.019 99 T CA -2.034 60.020 62.100 -0.077 0.000 1.013 99 T CB 1.101 69.880 68.868 -0.148 0.000 1.117 99 T HN -0.255 nan 8.240 nan 0.000 0.533 100 P HA 0.144 nan 4.420 nan 0.000 0.265 100 P C -0.283 177.041 177.300 0.040 0.000 1.193 100 P CA -0.235 62.861 63.100 -0.006 0.000 0.765 100 P CB 0.244 31.933 31.700 -0.019 0.000 0.823 101 Q N 2.728 122.560 119.800 0.052 0.000 3.150 101 Q HA 0.269 4.609 4.340 -0.000 0.000 0.297 101 Q C -0.482 175.542 176.000 0.041 0.000 1.382 101 Q CA 0.163 56.025 55.803 0.099 0.000 1.059 101 Q CB -0.045 28.716 28.738 0.038 0.000 1.559 101 Q HN 0.479 nan 8.270 nan 0.000 0.548 102 L N 0.291 121.571 121.223 0.094 0.000 2.401 102 L HA 0.791 5.131 4.340 -0.000 0.000 0.266 102 L C -0.536 176.399 176.870 0.110 0.000 0.991 102 L CA -0.958 53.906 54.840 0.040 0.000 0.818 102 L CB 2.051 44.123 42.059 0.020 0.000 1.321 102 L HN 0.249 nan 8.230 nan 0.000 0.413 103 A N 2.136 124.980 122.820 0.041 0.000 2.354 103 A HA 0.837 5.157 4.320 -0.000 0.000 0.321 103 A C -0.940 176.657 177.584 0.020 0.000 1.125 103 A CA -0.636 51.444 52.037 0.071 0.000 0.799 103 A CB 1.751 20.750 19.000 -0.003 0.000 1.293 103 A HN 0.653 nan 8.150 nan 0.000 0.452 104 R N 0.678 121.179 120.500 0.002 0.000 2.255 104 R HA 0.560 4.900 4.340 -0.000 0.000 0.326 104 R C -1.463 174.820 176.300 -0.028 0.000 0.986 104 R CA -0.119 55.977 56.100 -0.008 0.000 0.847 104 R CB 0.780 31.069 30.300 -0.019 0.000 1.111 104 R HN 0.433 nan 8.270 nan 0.000 0.452 105 V N 5.616 125.551 119.914 0.035 0.000 2.417 105 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 105 V C -0.168 176.008 176.094 0.137 0.000 1.024 105 V CA -0.856 61.483 62.300 0.065 0.000 0.861 105 V CB 1.804 33.723 31.823 0.160 0.000 0.985 105 V HN 0.491 nan 8.190 nan 0.000 0.436 106 V N 3.859 123.765 119.914 -0.013 0.000 2.743 106 V HA 0.221 4.341 4.120 -0.000 0.000 0.301 106 V C 1.575 177.377 176.094 -0.487 0.000 1.057 106 V CA 0.443 62.667 62.300 -0.125 0.000 1.006 106 V CB 1.766 33.502 31.823 -0.144 0.000 1.024 106 V HN 1.064 nan 8.190 nan 0.000 0.473 107 S N 1.559 116.716 115.700 -0.906 0.000 2.419 107 S HA -0.203 4.267 4.470 -0.000 0.000 0.235 107 S C 1.209 175.253 174.600 -0.928 0.000 1.019 107 S CA 1.525 58.653 58.200 -1.787 0.000 0.982 107 S CB -0.515 61.816 63.200 -1.448 0.000 0.789 107 S HN 0.973 nan 8.310 nan 0.000 0.490 108 D N 0.220 120.319 120.400 -0.502 0.000 2.349 108 D HA 0.258 4.898 4.640 -0.000 0.000 0.224 108 D C 1.420 177.597 176.300 -0.205 0.000 1.029 108 D CA 0.693 54.517 54.000 -0.293 0.000 0.879 108 D CB -0.645 40.035 40.800 -0.199 0.000 0.906 108 D HN 0.673 nan 8.370 nan 0.000 0.528 109 G N -0.454 108.218 108.800 -0.212 0.000 2.184 109 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.206 109 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.206 109 G C -0.184 174.650 174.900 -0.110 0.000 0.995 109 G CA -0.349 44.690 45.100 -0.103 0.000 0.651 109 G HN 0.259 nan 8.290 nan 0.000 0.511 110 E N 0.639 120.750 120.200 -0.149 0.000 2.290 110 E HA 0.468 4.818 4.350 -0.000 0.000 0.277 110 E C 0.355 176.796 176.600 -0.266 0.000 1.035 110 E CA -0.111 56.178 56.400 -0.186 0.000 0.873 110 E CB 1.812 31.426 29.700 -0.143 0.000 1.029 110 E HN 0.247 nan 8.360 nan 0.000 0.419 111 V N 4.207 123.820 119.914 -0.501 0.000 2.483 111 V HA 0.334 4.454 4.120 -0.000 0.000 0.295 111 V C -0.233 175.520 176.094 -0.568 0.000 1.035 111 V CA -0.946 60.962 62.300 -0.654 0.000 0.896 111 V CB 1.611 32.703 31.823 -1.218 0.000 0.986 111 V HN 0.429 nan 8.190 nan 0.000 0.447 112 L N 5.500 126.533 121.223 -0.318 0.000 2.372 112 L HA 0.582 4.922 4.340 -0.000 0.000 0.273 112 L C -1.448 175.407 176.870 -0.026 0.000 0.989 112 L CA -0.365 54.383 54.840 -0.153 0.000 0.841 112 L CB 1.231 43.238 42.059 -0.088 0.000 1.225 112 L HN 0.653 nan 8.230 nan 0.000 0.414 113 Y N 6.043 126.289 120.300 -0.090 0.000 2.331 113 Y HA 0.652 5.202 4.550 -0.000 0.000 0.334 113 Y C -1.015 174.896 175.900 0.019 0.000 0.960 113 Y CA -1.364 56.737 58.100 0.002 0.000 1.130 113 Y CB 1.766 40.314 38.460 0.145 0.000 1.164 113 Y HN 0.728 nan 8.280 nan 0.000 0.458 114 M N 10.840 130.247 119.600 -0.321 0.000 1.986 114 M HA 0.437 4.917 4.480 -0.000 0.000 0.247 114 M C -2.973 173.011 176.300 -0.527 0.000 0.851 114 M CA -1.781 53.289 55.300 -0.383 0.000 0.785 114 M CB 0.840 33.291 32.600 -0.249 0.000 1.554 114 M HN 0.376 nan 8.290 nan 0.000 0.361 115 P HA 0.170 nan 4.420 nan 0.000 0.277 115 P C -0.832 176.269 177.300 -0.332 0.000 1.240 115 P CA -0.173 62.627 63.100 -0.500 0.000 0.798 115 P CB 1.486 32.866 31.700 -0.534 0.000 0.979 116 S N 1.888 117.429 115.700 -0.264 0.000 2.475 116 S HA 0.514 4.984 4.470 -0.000 0.000 0.281 116 S C -0.254 174.228 174.600 -0.196 0.000 1.198 116 S CA -0.687 57.451 58.200 -0.103 0.000 1.063 116 S CB -0.543 62.659 63.200 0.004 0.000 0.972 116 S HN 0.257 nan 8.310 nan 0.000 0.486 117 I N 4.470 124.812 120.570 -0.381 0.000 2.498 117 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 117 I C 0.007 175.841 176.117 -0.472 0.000 1.032 117 I CA -0.756 60.251 61.300 -0.488 0.000 1.073 117 I CB 2.050 39.625 38.000 -0.708 0.000 1.251 117 I HN 0.539 nan 8.210 nan 0.000 0.426 118 R N 5.818 126.191 120.500 -0.212 0.000 2.265 118 R HA 0.553 4.893 4.340 -0.000 0.000 0.319 118 R C -1.009 175.261 176.300 -0.051 0.000 1.006 118 R CA -0.234 55.817 56.100 -0.082 0.000 0.880 118 R CB 1.340 31.620 30.300 -0.033 0.000 1.077 118 R HN 0.719 nan 8.270 nan 0.000 0.454 119 Q N 3.023 122.852 119.800 0.049 0.000 2.426 119 Q HA 0.329 4.669 4.340 -0.000 0.000 0.278 119 Q C -1.390 174.489 176.000 -0.202 0.000 1.007 119 Q CA -0.889 54.854 55.803 -0.100 0.000 0.850 119 Q CB 1.885 30.563 28.738 -0.099 0.000 1.427 119 Q HN 0.603 nan 8.270 nan 0.000 0.391 120 R N 1.802 122.074 120.500 -0.380 0.000 2.474 120 R HA 0.604 4.944 4.340 -0.000 0.000 0.295 120 R C -0.981 174.974 176.300 -0.575 0.000 0.980 120 R CA -0.262 55.670 56.100 -0.281 0.000 0.934 120 R CB 0.987 31.212 30.300 -0.124 0.000 1.101 120 R HN 0.353 nan 8.270 nan 0.000 0.469 121 F N -0.649 119.325 119.950 0.040 0.000 2.603 121 F HA 0.294 4.821 4.527 -0.000 0.000 0.317 121 F C 0.384 176.201 175.800 0.028 0.000 1.066 121 F CA -0.942 57.079 58.000 0.035 0.000 0.941 121 F CB 2.173 41.190 39.000 0.028 0.000 1.291 121 F HN 0.308 nan 8.300 nan 0.000 0.472 122 S N 2.058 117.895 115.700 0.229 0.000 2.420 122 S HA 0.750 5.220 4.470 -0.000 0.000 0.313 122 S C -0.687 173.999 174.600 0.144 0.000 1.079 122 S CA -0.319 57.967 58.200 0.145 0.000 1.104 122 S CB -0.233 63.029 63.200 0.104 0.000 0.969 122 S HN 0.895 nan 8.310 nan 0.000 0.471 123 c N 2.414 121.082 118.600 0.113 0.000 3.314 123 c HA 0.608 5.178 4.570 -0.000 0.000 0.344 123 c C -0.748 173.381 174.090 0.066 0.000 1.461 123 c CA -0.978 55.400 56.329 0.082 0.000 1.249 123 c CB 0.473 43.019 42.510 0.061 0.000 1.632 123 c HN 0.642 nan 8.230 nan 0.000 0.452 124 D N 0.718 121.146 120.400 0.046 0.000 2.342 124 D HA 0.346 4.986 4.640 -0.000 0.000 0.260 124 D C 0.833 177.148 176.300 0.025 0.000 1.278 124 D CA 0.218 54.234 54.000 0.027 0.000 0.910 124 D CB 0.951 41.755 40.800 0.007 0.000 1.079 124 D HN 0.461 nan 8.370 nan 0.000 0.496 125 V N 2.641 122.570 119.914 0.026 0.000 3.660 125 V HA -0.018 4.102 4.120 -0.000 0.000 0.276 125 V C 1.079 177.142 176.094 -0.051 0.000 1.317 125 V CA 0.293 62.600 62.300 0.012 0.000 1.097 125 V CB -0.520 31.343 31.823 0.068 0.000 0.863 125 V HN 0.643 nan 8.190 nan 0.000 0.438 126 S N 1.465 117.143 115.700 -0.036 0.000 2.558 126 S HA 0.314 4.784 4.470 -0.000 0.000 0.291 126 S C 1.354 175.903 174.600 -0.086 0.000 1.306 126 S CA 0.547 58.721 58.200 -0.044 0.000 1.056 126 S CB 0.506 63.690 63.200 -0.027 0.000 0.836 126 S HN 1.502 nan 8.310 nan 0.000 0.504 127 G N 1.336 110.091 108.800 -0.075 0.000 2.153 127 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 127 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 127 G C 0.564 175.379 174.900 -0.142 0.000 0.994 127 G CA 0.239 45.283 45.100 -0.093 0.000 0.698 127 G HN 1.491 nan 8.290 nan 0.000 0.521 128 V N -0.172 119.644 119.914 -0.162 0.000 2.490 128 V HA -0.047 4.073 4.120 -0.000 0.000 0.250 128 V C 1.995 178.043 176.094 -0.077 0.000 1.061 128 V CA 2.971 65.140 62.300 -0.218 0.000 1.064 128 V CB -0.081 31.661 31.823 -0.136 0.000 0.670 128 V HN 0.429 nan 8.190 nan 0.000 0.461 129 D N -0.566 119.815 120.400 -0.032 0.000 2.325 129 D HA 0.119 4.759 4.640 -0.000 0.000 0.225 129 D C 0.548 176.832 176.300 -0.026 0.000 1.096 129 D CA 0.200 54.195 54.000 -0.008 0.000 0.844 129 D CB 0.143 40.947 40.800 0.007 0.000 0.925 129 D HN 0.492 nan 8.370 nan 0.000 0.513 130 T N -0.825 113.700 114.554 -0.049 0.000 2.936 130 T HA 0.174 4.524 4.350 -0.000 0.000 0.282 130 T C 1.246 175.917 174.700 -0.049 0.000 1.003 130 T CA -0.650 61.422 62.100 -0.047 0.000 1.005 130 T CB 1.626 70.461 68.868 -0.055 0.000 1.097 130 T HN -0.102 nan 8.240 nan 0.000 0.532 131 E N 0.756 120.933 120.200 -0.039 0.000 2.085 131 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 131 E C 2.249 178.820 176.600 -0.048 0.000 0.994 131 E CA 1.238 57.616 56.400 -0.036 0.000 0.801 131 E CB -0.171 29.512 29.700 -0.028 0.000 0.743 131 E HN 0.399 nan 8.360 nan 0.000 0.453 132 S N -0.565 115.102 115.700 -0.055 0.000 2.402 132 S HA 0.070 4.540 4.470 -0.000 0.000 0.229 132 S C 0.946 175.489 174.600 -0.094 0.000 1.021 132 S CA 0.684 58.846 58.200 -0.064 0.000 0.974 132 S CB -0.474 62.690 63.200 -0.059 0.000 0.800 132 S HN 0.547 nan 8.310 nan 0.000 0.484 133 G N 0.531 109.259 108.800 -0.120 0.000 2.781 133 G HA2 0.122 4.082 3.960 -0.000 0.000 0.683 133 G HA3 0.122 4.082 3.960 -0.000 0.000 0.683 133 G C -0.291 174.451 174.900 -0.263 0.000 1.390 133 G CA -0.735 44.243 45.100 -0.204 0.000 0.850 133 G HN 0.790 nan 8.290 nan 0.000 0.557 134 A N -0.314 122.223 122.820 -0.472 0.000 2.322 134 A HA 0.814 5.134 4.320 -0.000 0.000 0.269 134 A C 0.646 178.027 177.584 -0.340 0.000 1.094 134 A CA 0.819 52.587 52.037 -0.448 0.000 0.807 134 A CB 0.810 19.422 19.000 -0.646 0.000 1.047 134 A HN 1.627 nan 8.150 nan 0.000 0.487 135 T N 1.504 115.966 114.554 -0.153 0.000 2.912 135 T HA 0.331 4.681 4.350 -0.000 0.000 0.326 135 T C -0.706 173.993 174.700 -0.003 0.000 1.080 135 T CA -0.192 61.873 62.100 -0.058 0.000 1.000 135 T CB 0.319 69.155 68.868 -0.054 0.000 1.008 135 T HN 0.782 nan 8.240 nan 0.000 0.473 136 c N 5.516 124.154 118.600 0.064 0.000 2.285 136 c HA 0.615 5.185 4.570 -0.000 0.000 0.335 136 c C 0.208 174.266 174.090 -0.054 0.000 1.267 136 c CA -0.755 55.597 56.329 0.039 0.000 1.762 136 c CB -0.831 41.734 42.510 0.092 0.000 2.365 136 c HN 0.851 nan 8.230 nan 0.000 0.527 137 R N 5.290 125.761 120.500 -0.049 0.000 2.295 137 R HA 0.657 4.997 4.340 -0.000 0.000 0.324 137 R C -0.938 175.297 176.300 -0.108 0.000 0.968 137 R CA -0.223 55.836 56.100 -0.067 0.000 0.837 137 R CB 1.224 31.510 30.300 -0.024 0.000 1.133 137 R HN 0.712 nan 8.270 nan 0.000 0.450 138 I N 2.651 123.110 120.570 -0.185 0.000 2.378 138 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 138 I C -0.205 175.798 176.117 -0.189 0.000 0.992 138 I CA -0.614 60.516 61.300 -0.284 0.000 1.154 138 I CB 1.745 39.391 38.000 -0.591 0.000 1.315 138 I HN 0.302 nan 8.210 nan 0.000 0.448 139 K N 6.789 127.109 120.400 -0.134 0.000 2.235 139 K HA 0.691 5.011 4.320 -0.000 0.000 0.266 139 K C -1.163 175.205 176.600 -0.388 0.000 0.980 139 K CA -0.364 55.791 56.287 -0.221 0.000 0.849 139 K CB 1.345 33.767 32.500 -0.130 0.000 1.098 139 K HN 0.478 nan 8.250 nan 0.000 0.445 140 I N 2.469 122.799 120.570 -0.399 0.000 2.499 140 I HA 0.526 4.696 4.170 -0.000 0.000 0.288 140 I C 0.052 175.998 176.117 -0.285 0.000 1.048 140 I CA -0.576 60.541 61.300 -0.306 0.000 1.062 140 I CB 2.231 40.164 38.000 -0.112 0.000 1.238 140 I HN 0.738 nan 8.210 nan 0.000 0.426 141 G N 2.652 111.357 108.800 -0.158 0.000 2.645 141 G HA2 0.398 4.358 3.960 -0.000 0.000 0.292 141 G HA3 0.398 4.358 3.960 -0.000 0.000 0.292 141 G C -1.449 173.665 174.900 0.355 0.000 1.415 141 G CA -0.541 44.645 45.100 0.142 0.000 0.785 141 G HN 0.443 nan 8.290 nan 0.000 0.483 142 S N -0.505 115.415 115.700 0.366 0.000 2.549 142 S HA 0.092 4.562 4.470 -0.000 0.000 0.283 142 S C 0.900 175.792 174.600 0.487 0.000 1.320 142 S CA -0.257 58.178 58.200 0.392 0.000 1.058 142 S CB 0.263 63.690 63.200 0.377 0.000 0.882 142 S HN 0.569 nan 8.310 nan 0.000 0.498 143 W N 3.651 125.075 121.300 0.207 0.000 2.523 143 W HA -0.058 4.602 4.660 -0.000 0.000 0.278 143 W C 1.453 178.014 176.519 0.070 0.000 1.236 143 W CA 1.344 58.746 57.345 0.096 0.000 1.306 143 W CB -0.047 29.444 29.460 0.053 0.000 1.101 143 W HN 0.926 nan 8.180 nan 0.000 0.577 144 T N -4.393 110.281 114.554 0.200 0.000 2.986 144 T HA 0.186 4.536 4.350 -0.000 0.000 0.264 144 T C 0.144 174.886 174.700 0.070 0.000 0.964 144 T CA -0.108 62.017 62.100 0.042 0.000 0.895 144 T CB -0.278 68.577 68.868 -0.022 0.000 1.163 144 T HN -0.082 nan 8.240 nan 0.000 0.517 145 H N 2.762 122.000 119.070 0.279 0.000 2.519 145 H HA 0.379 4.935 4.556 -0.000 0.000 0.316 145 H C 0.195 175.619 175.328 0.161 0.000 1.065 145 H CA -0.535 55.621 56.048 0.181 0.000 1.264 145 H CB 1.017 30.851 29.762 0.119 0.000 1.413 145 H HN 0.650 nan 8.280 nan 0.000 0.465 146 H N -0.400 118.657 119.070 -0.022 0.000 2.408 146 H HA 0.103 4.659 4.556 -0.000 0.000 0.345 146 H C 1.322 176.571 175.328 -0.131 0.000 1.547 146 H CA -0.151 55.652 56.048 -0.409 0.000 1.447 146 H CB 0.594 29.973 29.762 -0.638 0.000 1.686 146 H HN 0.457 nan 8.280 nan 0.000 0.625 147 S N -0.749 114.911 115.700 -0.066 0.000 2.481 147 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 147 S C 1.597 176.163 174.600 -0.056 0.000 0.996 147 S CA 0.456 58.638 58.200 -0.029 0.000 0.942 147 S CB -0.282 62.922 63.200 0.006 0.000 0.768 147 S HN 0.645 nan 8.310 nan 0.000 0.520 148 R N 0.701 121.145 120.500 -0.094 0.000 2.313 148 R HA 0.215 4.555 4.340 -0.000 0.000 0.199 148 R C 1.544 177.730 176.300 -0.191 0.000 0.958 148 R CA 0.889 56.928 56.100 -0.103 0.000 1.047 148 R CB 0.001 30.303 30.300 0.004 0.000 0.955 148 R HN 0.637 nan 8.270 nan 0.000 0.481 149 E N -0.384 119.643 120.200 -0.288 0.000 2.354 149 E HA 0.228 4.578 4.350 -0.000 0.000 0.203 149 E C 0.135 176.657 176.600 -0.132 0.000 0.841 149 E CA 0.259 56.537 56.400 -0.202 0.000 1.046 149 E CB 0.913 30.509 29.700 -0.174 0.000 1.040 149 E HN 0.052 nan 8.360 nan 0.000 0.504 150 I N 1.461 121.991 120.570 -0.067 0.000 2.582 150 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 150 I C -0.639 175.502 176.117 0.039 0.000 1.066 150 I CA -0.814 60.489 61.300 0.005 0.000 1.053 150 I CB 2.184 40.224 38.000 0.068 0.000 1.241 150 I HN -0.044 nan 8.210 nan 0.000 0.421 151 S N 5.795 121.525 115.700 0.050 0.000 2.501 151 S HA 0.803 5.273 4.470 -0.000 0.000 0.301 151 S C -0.646 174.005 174.600 0.085 0.000 1.096 151 S CA -0.623 57.615 58.200 0.064 0.000 1.063 151 S CB 1.858 65.086 63.200 0.047 0.000 1.042 151 S HN 0.456 nan 8.310 nan 0.000 0.494 152 V N 0.071 120.038 119.914 0.088 0.000 2.555 152 V HA 0.793 4.913 4.120 -0.000 0.000 0.302 152 V C -1.055 175.080 176.094 0.068 0.000 1.038 152 V CA -0.658 61.693 62.300 0.086 0.000 0.887 152 V CB 0.975 32.848 31.823 0.084 0.000 0.991 152 V HN 0.919 nan 8.190 nan 0.000 0.434 153 D N 4.308 124.748 120.400 0.067 0.000 2.523 153 D HA 0.695 5.335 4.640 -0.000 0.000 0.236 153 D C -2.723 173.606 176.300 0.048 0.000 1.094 153 D CA -1.175 52.856 54.000 0.052 0.000 0.942 153 D CB 2.925 43.756 40.800 0.052 0.000 1.447 153 D HN 0.443 nan 8.370 nan 0.000 0.479 154 P HA 0.223 nan 4.420 nan 0.000 0.312 154 P C -0.359 176.965 177.300 0.041 0.000 1.307 154 P CA -0.126 62.994 63.100 0.033 0.000 0.738 154 P CB 0.321 32.035 31.700 0.023 0.000 1.422 155 T N -5.304 109.273 114.554 0.038 0.000 2.645 155 T HA 0.449 4.799 4.350 -0.000 0.000 0.273 155 T C -0.541 174.179 174.700 0.032 0.000 0.960 155 T CA -0.679 61.445 62.100 0.039 0.000 1.051 155 T CB -0.277 68.620 68.868 0.048 0.000 1.366 155 T HN 0.315 nan 8.240 nan 0.000 0.536 156 T N 1.013 115.586 114.554 0.032 0.000 2.834 156 T HA 0.262 4.612 4.350 -0.000 0.000 0.298 156 T C 0.256 174.974 174.700 0.031 0.000 0.966 156 T CA -0.479 61.638 62.100 0.028 0.000 1.141 156 T CB 0.215 69.099 68.868 0.026 0.000 0.905 156 T HN 0.661 nan 8.240 nan 0.000 0.535 157 E N 2.159 122.373 120.200 0.023 0.000 2.330 157 E HA 0.060 4.410 4.350 -0.000 0.000 0.210 157 E C 0.956 177.565 176.600 0.016 0.000 1.256 157 E CA -0.219 56.194 56.400 0.022 0.000 1.346 157 E CB -0.388 29.321 29.700 0.014 0.000 1.308 157 E HN 0.641 nan 8.360 nan 0.000 0.441 158 N N 0.846 119.558 118.700 0.020 0.000 2.022 158 N HA -0.140 4.600 4.740 -0.000 0.000 0.194 158 N C 0.609 176.121 175.510 0.002 0.000 1.057 158 N CA 1.192 54.249 53.050 0.013 0.000 0.849 158 N CB -0.001 38.499 38.487 0.020 0.000 1.044 158 N HN 0.089 nan 8.380 nan 0.000 0.424 159 S N 1.529 117.238 115.700 0.014 0.000 2.670 159 S HA -0.077 4.393 4.470 -0.000 0.000 0.308 159 S C -0.083 174.487 174.600 -0.050 0.000 1.232 159 S CA -0.398 57.790 58.200 -0.021 0.000 1.126 159 S CB 0.011 63.241 63.200 0.050 0.000 0.897 159 S HN 0.108 nan 8.310 nan 0.000 0.508 160 D N 2.714 123.059 120.400 -0.092 0.000 2.474 160 D HA -0.075 4.565 4.640 -0.000 0.000 0.232 160 D C 1.034 177.293 176.300 -0.067 0.000 1.177 160 D CA 0.323 54.277 54.000 -0.076 0.000 0.876 160 D CB 0.589 41.336 40.800 -0.089 0.000 1.208 160 D HN 0.680 nan 8.370 nan 0.000 0.464 161 D N 1.324 121.701 120.400 -0.039 0.000 2.103 161 D HA -0.157 4.483 4.640 -0.000 0.000 0.190 161 D C 1.375 177.660 176.300 -0.024 0.000 0.997 161 D CA 1.271 55.259 54.000 -0.020 0.000 0.833 161 D CB -0.164 40.607 40.800 -0.048 0.000 0.961 161 D HN 0.191 nan 8.370 nan 0.000 0.447 162 S N 0.248 115.921 115.700 -0.045 0.000 2.603 162 S HA -0.041 4.429 4.470 -0.000 0.000 0.220 162 S C 1.550 176.139 174.600 -0.018 0.000 0.967 162 S CA -0.073 58.134 58.200 0.012 0.000 0.920 162 S CB 0.277 63.484 63.200 0.012 0.000 0.773 162 S HN 0.270 nan 8.310 nan 0.000 0.529 163 E N 0.378 120.478 120.200 -0.167 0.000 2.118 163 E HA -0.192 4.157 4.350 -0.000 0.000 0.195 163 E C 0.585 176.981 176.600 -0.341 0.000 0.992 163 E CA 1.349 57.538 56.400 -0.350 0.000 0.804 163 E CB 0.006 29.312 29.700 -0.657 0.000 0.741 163 E HN 0.591 nan 8.360 nan 0.000 0.458 164 Y N -1.684 118.592 120.300 -0.040 0.000 2.444 164 Y HA 0.202 4.752 4.550 -0.000 0.000 0.249 164 Y C 0.058 175.896 175.900 -0.103 0.000 1.134 164 Y CA -0.644 57.354 58.100 -0.169 0.000 1.261 164 Y CB 0.136 38.321 38.460 -0.459 0.000 1.143 164 Y HN -0.023 nan 8.280 nan 0.000 0.523 165 F N 0.658 120.595 119.950 -0.021 0.000 2.429 165 F HA 0.327 4.854 4.527 -0.000 0.000 0.348 165 F C 0.907 176.697 175.800 -0.017 0.000 1.109 165 F CA -0.711 57.283 58.000 -0.011 0.000 1.232 165 F CB 0.794 39.798 39.000 0.006 0.000 1.157 165 F HN -0.283 nan 8.300 nan 0.000 0.564 166 S N 4.214 119.457 115.700 -0.761 0.000 2.488 166 S HA 0.054 4.524 4.470 -0.000 0.000 0.278 166 S C 0.990 175.325 174.600 -0.443 0.000 1.259 166 S CA -0.359 57.550 58.200 -0.485 0.000 1.061 166 S CB 0.406 63.369 63.200 -0.394 0.000 0.910 166 S HN 0.798 nan 8.310 nan 0.000 0.491 167 Q N 3.980 123.555 119.800 -0.376 0.000 2.437 167 Q HA -0.111 4.229 4.340 -0.000 0.000 0.210 167 Q C 0.138 175.903 176.000 -0.393 0.000 0.972 167 Q CA 1.525 57.096 55.803 -0.386 0.000 0.903 167 Q CB -0.272 28.152 28.738 -0.523 0.000 0.967 167 Q HN 0.883 nan 8.270 nan 0.000 0.486 168 Y N 0.479 120.730 120.300 -0.081 0.000 2.449 168 Y HA 0.284 4.834 4.550 -0.000 0.000 0.254 168 Y C 1.048 176.914 175.900 -0.056 0.000 1.140 168 Y CA -0.493 57.574 58.100 -0.055 0.000 1.272 168 Y CB 0.420 38.850 38.460 -0.050 0.000 1.114 168 Y HN 0.036 nan 8.280 nan 0.000 0.525 169 S N 0.892 116.596 115.700 0.008 0.000 2.566 169 S HA -0.004 4.466 4.470 -0.000 0.000 0.280 169 S C 1.553 176.200 174.600 0.078 0.000 1.343 169 S CA -0.395 57.836 58.200 0.053 0.000 1.036 169 S CB 0.670 63.873 63.200 0.003 0.000 0.866 169 S HN 0.406 nan 8.310 nan 0.000 0.526 170 R N 1.572 122.084 120.500 0.020 0.000 2.237 170 R HA 0.008 4.348 4.340 -0.000 0.000 0.219 170 R C -0.230 175.817 176.300 -0.423 0.000 1.080 170 R CA 0.820 56.752 56.100 -0.280 0.000 0.995 170 R CB -0.187 29.768 30.300 -0.576 0.000 0.875 170 R HN 0.522 nan 8.270 nan 0.000 0.462 171 F N 0.570 120.643 119.950 0.205 0.000 2.541 171 F HA 0.267 4.794 4.527 -0.000 0.000 0.331 171 F C 0.485 176.486 175.800 0.336 0.000 1.057 171 F CA -1.198 56.960 58.000 0.265 0.000 0.975 171 F CB 1.112 40.309 39.000 0.329 0.000 1.246 171 F HN -0.099 nan 8.300 nan 0.000 0.484 172 E N 0.610 121.046 120.200 0.393 0.000 2.343 172 E HA 0.610 4.959 4.350 -0.000 0.000 0.270 172 E C -1.592 174.997 176.600 -0.018 0.000 0.895 172 E CA -0.800 55.723 56.400 0.205 0.000 0.767 172 E CB 2.479 32.261 29.700 0.136 0.000 1.248 172 E HN 0.555 nan 8.360 nan 0.000 0.440 173 I N 3.261 123.668 120.570 -0.271 0.000 2.304 173 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 173 I C 0.999 177.032 176.117 -0.140 0.000 1.018 173 I CA -0.445 60.676 61.300 -0.297 0.000 1.260 173 I CB 0.931 38.614 38.000 -0.529 0.000 1.390 173 I HN 0.568 nan 8.210 nan 0.000 0.475 174 L N 4.139 125.310 121.223 -0.086 0.000 2.127 174 L HA 0.177 4.517 4.340 -0.000 0.000 0.203 174 L C 0.220 177.051 176.870 -0.064 0.000 1.080 174 L CA 0.926 55.728 54.840 -0.062 0.000 0.768 174 L CB -0.101 41.927 42.059 -0.052 0.000 0.924 174 L HN 0.608 nan 8.230 nan 0.000 0.444 175 D N -1.787 118.569 120.400 -0.073 0.000 2.706 175 D HA 0.375 5.015 4.640 -0.000 0.000 0.225 175 D C -1.510 174.754 176.300 -0.061 0.000 1.241 175 D CA -0.148 53.817 54.000 -0.058 0.000 0.784 175 D CB 2.609 43.383 40.800 -0.043 0.000 1.521 175 D HN -0.326 nan 8.370 nan 0.000 0.461 176 V N 2.308 122.203 119.914 -0.032 0.000 2.482 176 V HA 0.636 4.756 4.120 -0.000 0.000 0.295 176 V C -0.054 176.046 176.094 0.009 0.000 1.026 176 V CA -0.618 61.683 62.300 0.001 0.000 0.856 176 V CB 1.561 33.424 31.823 0.067 0.000 1.001 176 V HN 0.721 nan 8.190 nan 0.000 0.424 177 T N 2.023 116.580 114.554 0.004 0.000 2.887 177 T HA 0.756 5.106 4.350 -0.000 0.000 0.288 177 T C -0.880 173.823 174.700 0.004 0.000 1.021 177 T CA -0.827 61.275 62.100 0.002 0.000 1.000 177 T CB 2.283 71.148 68.868 -0.006 0.000 1.034 177 T HN 0.540 nan 8.240 nan 0.000 0.467 178 Q N 1.532 121.335 119.800 0.004 0.000 2.337 178 Q HA 0.535 4.875 4.340 -0.000 0.000 0.270 178 Q C -1.074 174.927 176.000 0.001 0.000 1.043 178 Q CA -0.973 54.830 55.803 -0.001 0.000 0.794 178 Q CB 2.971 31.710 28.738 0.001 0.000 1.281 178 Q HN 0.887 nan 8.270 nan 0.000 0.446 179 K N 0.223 120.622 120.400 -0.001 0.000 2.508 179 K HA 0.521 4.841 4.320 -0.000 0.000 0.260 179 K C -1.232 175.374 176.600 0.009 0.000 0.949 179 K CA -1.120 55.170 56.287 0.006 0.000 0.834 179 K CB 2.441 34.944 32.500 0.006 0.000 1.365 179 K HN 0.235 nan 8.250 nan 0.000 0.437 180 K N 2.149 122.560 120.400 0.017 0.000 2.234 180 K HA 0.217 4.537 4.320 -0.000 0.000 0.277 180 K C -1.062 175.557 176.600 0.031 0.000 1.038 180 K CA -0.509 55.794 56.287 0.026 0.000 0.888 180 K CB 0.638 33.157 32.500 0.031 0.000 1.091 180 K HN 0.639 nan 8.250 nan 0.000 0.467 181 N N 1.776 120.502 118.700 0.043 0.000 2.361 181 N HA 0.135 4.875 4.740 -0.000 0.000 0.302 181 N C -1.289 174.264 175.510 0.071 0.000 1.074 181 N CA -0.526 52.555 53.050 0.052 0.000 0.850 181 N CB 2.039 40.564 38.487 0.063 0.000 1.228 181 N HN 0.347 nan 8.380 nan 0.000 0.491 182 S N 0.986 116.716 115.700 0.051 0.000 2.594 182 S HA 0.441 4.911 4.470 -0.000 0.000 0.322 182 S C -0.652 173.957 174.600 0.015 0.000 1.085 182 S CA -0.594 57.639 58.200 0.055 0.000 1.116 182 S CB 0.113 63.333 63.200 0.034 0.000 0.979 182 S HN 0.244 nan 8.310 nan 0.000 0.465 183 V N 4.381 124.303 119.914 0.013 0.000 2.459 183 V HA 0.492 4.611 4.120 -0.000 0.000 0.295 183 V C 0.288 176.248 176.094 -0.223 0.000 1.029 183 V CA -0.698 61.490 62.300 -0.187 0.000 0.874 183 V CB 1.930 33.508 31.823 -0.409 0.000 0.985 183 V HN 0.724 nan 8.190 nan 0.000 0.438 184 T N 4.857 119.264 114.554 -0.244 0.000 2.749 184 T HA 0.567 4.917 4.350 -0.000 0.000 0.287 184 T C -0.651 173.890 174.700 -0.264 0.000 0.970 184 T CA 0.011 62.031 62.100 -0.134 0.000 0.980 184 T CB 0.142 68.977 68.868 -0.055 0.000 0.924 184 T HN 0.421 nan 8.240 nan 0.000 0.456 185 Y N 1.015 121.353 120.300 0.064 0.000 2.432 185 Y HA 0.297 4.846 4.550 -0.000 0.000 0.322 185 Y C 2.003 177.898 175.900 -0.008 0.000 1.246 185 Y CA -0.792 57.308 58.100 0.001 0.000 1.268 185 Y CB 0.916 39.334 38.460 -0.071 0.000 1.276 185 Y HN 0.673 nan 8.280 nan 0.000 0.499 186 S N -0.673 115.112 115.700 0.142 0.000 2.428 186 S HA -0.180 4.290 4.470 -0.000 0.000 0.230 186 S C 1.850 176.475 174.600 0.041 0.000 1.014 186 S CA 0.989 59.228 58.200 0.065 0.000 0.957 186 S CB -1.141 62.085 63.200 0.043 0.000 0.784 186 S HN 0.911 nan 8.310 nan 0.000 0.499 187 C N 0.788 120.105 119.300 0.029 0.000 2.419 187 C HA 0.330 4.790 4.460 -0.000 0.000 0.281 187 C C 1.000 175.982 174.990 -0.014 0.000 1.336 187 C CA -0.955 58.049 59.018 -0.024 0.000 1.770 187 C CB -2.168 25.512 27.740 -0.101 0.000 1.929 187 C HN 0.648 nan 8.230 nan 0.000 0.509 188 C N 0.462 119.784 119.300 0.037 0.000 2.701 188 C HA 0.474 4.934 4.460 -0.000 0.000 0.336 188 C C -1.119 173.925 174.990 0.090 0.000 1.123 188 C CA -0.644 58.415 59.018 0.068 0.000 1.326 188 C CB 1.504 29.317 27.740 0.123 0.000 1.833 188 C HN 0.282 nan 8.230 nan 0.000 0.473 189 P HA -0.042 nan 4.420 nan 0.000 0.222 189 P C 0.239 177.516 177.300 -0.039 0.000 1.153 189 P CA 1.397 64.488 63.100 -0.015 0.000 0.798 189 P CB 0.576 32.245 31.700 -0.050 0.000 0.796 190 E N -0.240 119.905 120.200 -0.091 0.000 2.267 190 E HA 0.536 4.886 4.350 -0.000 0.000 0.258 190 E C -0.270 176.249 176.600 -0.135 0.000 1.074 190 E CA -0.964 55.325 56.400 -0.185 0.000 0.915 190 E CB 1.301 30.724 29.700 -0.463 0.000 1.186 190 E HN -0.053 nan 8.360 nan 0.000 0.439 191 A N 1.198 123.932 122.820 -0.143 0.000 2.309 191 A HA 0.445 4.765 4.320 -0.000 0.000 0.298 191 A C -1.312 176.178 177.584 -0.157 0.000 1.165 191 A CA -0.286 51.723 52.037 -0.047 0.000 0.821 191 A CB 0.043 19.036 19.000 -0.012 0.000 1.102 191 A HN 0.451 nan 8.150 nan 0.000 0.500 192 Y N 0.844 121.247 120.300 0.172 0.000 2.352 192 Y HA 0.388 4.938 4.550 -0.000 0.000 0.339 192 Y C 0.558 176.601 175.900 0.238 0.000 0.992 192 Y CA -0.486 57.755 58.100 0.236 0.000 1.100 192 Y CB 1.467 40.100 38.460 0.288 0.000 1.192 192 Y HN 0.683 nan 8.280 nan 0.000 0.458 193 E N 2.487 122.876 120.200 0.316 0.000 2.277 193 E HA 0.330 4.680 4.350 -0.000 0.000 0.274 193 E C -1.208 175.530 176.600 0.229 0.000 1.022 193 E CA -0.593 55.936 56.400 0.214 0.000 0.853 193 E CB 1.255 31.037 29.700 0.136 0.000 1.086 193 E HN 0.728 nan 8.360 nan 0.000 0.397 194 D N -0.864 119.627 120.400 0.152 0.000 2.570 194 D HA 0.379 5.019 4.640 -0.000 0.000 0.244 194 D C -1.321 174.987 176.300 0.013 0.000 1.178 194 D CA -0.754 53.282 54.000 0.059 0.000 0.881 194 D CB 1.122 41.913 40.800 -0.015 0.000 1.453 194 D HN 0.098 nan 8.370 nan 0.000 0.447 195 V N 0.420 120.309 119.914 -0.041 0.000 2.398 195 V HA 0.364 4.484 4.120 -0.000 0.000 0.286 195 V C -0.261 175.789 176.094 -0.074 0.000 1.026 195 V CA -0.678 61.601 62.300 -0.036 0.000 0.868 195 V CB 1.230 33.038 31.823 -0.026 0.000 0.982 195 V HN 0.629 nan 8.190 nan 0.000 0.443 196 E N 3.789 123.962 120.200 -0.045 0.000 2.109 196 E HA 0.479 4.829 4.350 -0.000 0.000 0.278 196 E C -1.309 175.262 176.600 -0.049 0.000 0.954 196 E CA -0.439 55.931 56.400 -0.050 0.000 0.779 196 E CB 1.568 31.258 29.700 -0.017 0.000 1.093 196 E HN 0.513 nan 8.360 nan 0.000 0.401 197 V N 3.966 123.835 119.914 -0.074 0.000 2.350 197 V HA 0.207 4.327 4.120 -0.000 0.000 0.276 197 V C -0.219 175.850 176.094 -0.043 0.000 1.028 197 V CA -0.638 61.633 62.300 -0.049 0.000 0.860 197 V CB 1.416 33.197 31.823 -0.070 0.000 0.990 197 V HN 0.599 nan 8.190 nan 0.000 0.453 198 S N 5.920 121.605 115.700 -0.025 0.000 2.410 198 S HA 0.468 4.938 4.470 -0.000 0.000 0.304 198 S C -0.380 174.186 174.600 -0.057 0.000 1.095 198 S CA -0.337 57.839 58.200 -0.040 0.000 1.089 198 S CB 0.854 64.037 63.200 -0.028 0.000 0.968 198 S HN 0.572 nan 8.310 nan 0.000 0.480 199 L N 5.178 126.331 121.223 -0.118 0.000 2.287 199 L HA 0.357 4.696 4.340 -0.000 0.000 0.280 199 L C 0.012 176.863 176.870 -0.032 0.000 1.055 199 L CA -0.083 54.621 54.840 -0.226 0.000 0.863 199 L CB 0.054 41.755 42.059 -0.597 0.000 1.245 199 L HN 0.612 nan 8.230 nan 0.000 0.432 200 N N 5.225 123.901 118.700 -0.041 0.000 2.415 200 N HA 0.350 5.090 4.740 -0.000 0.000 0.246 200 N C -1.168 174.353 175.510 0.017 0.000 1.078 200 N CA -0.341 52.694 53.050 -0.025 0.000 0.942 200 N CB 0.466 38.918 38.487 -0.058 0.000 1.140 200 N HN 0.488 nan 8.380 nan 0.000 0.501 201 F N 1.896 121.739 119.950 -0.178 0.000 2.675 201 F HA 0.686 5.213 4.527 -0.000 0.000 0.324 201 F C -0.934 174.840 175.800 -0.043 0.000 1.106 201 F CA -1.257 56.652 58.000 -0.152 0.000 0.970 201 F CB 1.090 39.950 39.000 -0.233 0.000 1.385 201 F HN 0.387 nan 8.300 nan 0.000 0.489 202 R N 0.911 121.450 120.500 0.066 0.000 2.716 202 R HA 0.489 4.829 4.340 -0.000 0.000 0.271 202 R C -1.888 174.615 176.300 0.339 0.000 1.028 202 R CA -1.204 54.920 56.100 0.040 0.000 0.883 202 R CB 1.582 31.860 30.300 -0.038 0.000 1.250 202 R HN 0.765 nan 8.270 nan 0.000 0.465 203 K N 1.848 122.406 120.400 0.264 0.000 2.401 203 K HA 0.106 4.426 4.320 -0.000 0.000 0.278 203 K C -0.646 175.945 176.600 -0.015 0.000 1.018 203 K CA 0.015 56.322 56.287 0.034 0.000 0.981 203 K CB 0.723 33.207 32.500 -0.028 0.000 0.933 203 K HN 0.456 nan 8.250 nan 0.000 0.477 204 K N 1.832 122.188 120.400 -0.072 0.000 2.436 204 K HA 0.099 4.419 4.320 -0.000 0.000 0.275 204 K C 0.415 176.992 176.600 -0.038 0.000 0.999 204 K CA 0.114 56.382 56.287 -0.031 0.000 0.980 204 K CB 0.855 33.336 32.500 -0.031 0.000 0.919 204 K HN 0.793 nan 8.250 nan 0.000 0.484 205 G N 0.000 108.788 108.800 -0.020 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925