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 1i9b_1_B DATA FIRST_RESID 1 DATA SEQUENCE FDRADILYNI 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.804 175.800 0.007 0.000 0.967 1 F CA 0.000 58.015 58.000 0.026 0.000 1.383 1 F CB 0.000 39.023 39.000 0.038 0.000 1.145 2 D N 0.897 121.399 120.400 0.170 0.000 2.398 2 D HA 0.252 4.893 4.640 0.001 0.000 0.247 2 D C 1.265 177.581 176.300 0.027 0.000 1.227 2 D CA -0.467 53.585 54.000 0.086 0.000 0.980 2 D CB 0.874 41.703 40.800 0.049 0.000 1.106 2 D HN 0.420 nan 8.370 nan 0.000 0.493 3 R N -0.233 120.267 120.500 0.000 0.000 2.127 3 R HA -0.131 4.209 4.340 0.001 0.000 0.238 3 R C 2.038 178.293 176.300 -0.074 0.000 1.134 3 R CA 1.571 57.640 56.100 -0.052 0.000 0.975 3 R CB -0.491 29.792 30.300 -0.028 0.000 0.865 3 R HN 0.608 nan 8.270 nan 0.000 0.447 4 A N 1.392 124.189 122.820 -0.038 0.000 1.873 4 A HA -0.178 4.142 4.320 0.001 0.000 0.215 4 A C 1.563 179.139 177.584 -0.014 0.000 1.186 4 A CA 1.650 53.669 52.037 -0.030 0.000 0.616 4 A CB -0.307 18.673 19.000 -0.033 0.000 0.823 4 A HN 0.181 nan 8.150 nan 0.000 0.442 5 D N 0.181 120.578 120.400 -0.005 0.000 2.144 5 D HA -0.124 4.516 4.640 0.001 0.000 0.199 5 D C 1.928 178.164 176.300 -0.106 0.000 0.984 5 D CA 1.279 55.305 54.000 0.043 0.000 0.834 5 D CB -0.328 40.572 40.800 0.166 0.000 0.955 5 D HN 0.553 nan 8.370 nan 0.000 0.465 6 I N 0.663 121.056 120.570 -0.295 0.000 2.163 6 I HA -0.230 3.941 4.170 0.001 0.000 0.240 6 I C 2.554 178.412 176.117 -0.432 0.000 1.081 6 I CA 0.746 61.674 61.300 -0.621 0.000 1.353 6 I CB -0.321 37.166 38.000 -0.855 0.000 1.054 6 I HN -0.061 nan 8.210 nan 0.000 0.407 7 L N -0.302 120.766 121.223 -0.259 0.000 2.042 7 L HA -0.273 4.067 4.340 0.001 0.000 0.210 7 L C 2.767 179.584 176.870 -0.088 0.000 1.076 7 L CA 1.553 56.297 54.840 -0.159 0.000 0.749 7 L CB -0.844 41.161 42.059 -0.089 0.000 0.893 7 L HN 0.251 nan 8.230 nan 0.000 0.432 8 Y N 1.400 121.610 120.300 -0.150 0.000 2.165 8 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 8 Y C 2.392 178.228 175.900 -0.107 0.000 1.155 8 Y CA 1.807 59.844 58.100 -0.105 0.000 1.164 8 Y CB -0.286 38.126 38.460 -0.079 0.000 0.978 8 Y HN 0.237 nan 8.280 nan 0.000 0.513 9 N N 0.456 118.999 118.700 -0.260 0.000 2.080 9 N HA -0.161 4.579 4.740 0.001 0.000 0.189 9 N C 2.004 177.351 175.510 -0.272 0.000 1.036 9 N CA 2.000 54.857 53.050 -0.323 0.000 0.846 9 N CB -0.642 37.693 38.487 -0.254 0.000 1.015 9 N HN 0.434 nan 8.380 nan 0.000 0.423 10 I N 0.925 121.360 120.570 -0.226 0.000 2.194 10 I HA -0.288 3.882 4.170 0.001 0.000 0.246 10 I C 2.598 178.637 176.117 -0.130 0.000 1.093 10 I CA 1.094 62.306 61.300 -0.147 0.000 1.355 10 I CB -0.199 37.723 38.000 -0.129 0.000 1.046 10 I HN 0.159 nan 8.210 nan 0.000 0.413 11 R N 0.659 121.065 120.500 -0.156 0.000 2.073 11 R HA -0.235 4.105 4.340 0.001 0.000 0.234 11 R C 2.303 178.505 176.300 -0.164 0.000 1.134 11 R CA 1.694 57.717 56.100 -0.130 0.000 0.952 11 R CB -0.128 30.108 30.300 -0.106 0.000 0.850 11 R HN 0.231 nan 8.270 nan 0.000 0.433 12 Q N -0.524 119.101 119.800 -0.290 0.000 2.297 12 Q HA -0.054 4.287 4.340 0.001 0.000 0.204 12 Q C 1.544 177.438 176.000 -0.177 0.000 0.962 12 Q CA 1.922 57.551 55.803 -0.290 0.000 0.879 12 Q CB 0.392 28.807 28.738 -0.538 0.000 0.947 12 Q HN 0.591 nan 8.270 nan 0.000 0.462 13 T N -4.789 109.675 114.554 -0.150 0.000 2.969 13 T HA 0.255 4.605 4.350 0.001 0.000 0.250 13 T C 0.968 175.641 174.700 -0.045 0.000 1.021 13 T CA 0.055 62.103 62.100 -0.086 0.000 1.003 13 T CB 0.137 68.959 68.868 -0.078 0.000 1.040 13 T HN 0.032 nan 8.240 nan 0.000 0.492 14 S N 1.315 116.991 115.700 -0.040 0.000 2.584 14 S HA 0.402 4.872 4.470 0.001 0.000 0.270 14 S C -0.207 174.404 174.600 0.018 0.000 1.346 14 S CA -0.524 57.678 58.200 0.003 0.000 1.018 14 S CB 0.184 63.392 63.200 0.014 0.000 0.899 14 S HN 0.479 nan 8.310 nan 0.000 0.542 15 R N 3.142 123.674 120.500 0.053 0.000 2.680 15 R HA 0.234 4.574 4.340 0.001 0.000 0.278 15 R C -2.391 173.986 176.300 0.129 0.000 1.582 15 R CA -1.515 54.624 56.100 0.065 0.000 1.177 15 R CB 1.358 31.685 30.300 0.045 0.000 1.232 15 R HN 0.420 nan 8.270 nan 0.000 0.528 16 P HA -0.143 nan 4.420 nan 0.000 0.221 16 P C 0.249 177.696 177.300 0.246 0.000 1.145 16 P CA 1.079 64.280 63.100 0.168 0.000 0.795 16 P CB 0.332 32.070 31.700 0.063 0.000 0.775 17 D N -1.469 119.048 120.400 0.195 0.000 2.339 17 D HA 0.054 4.694 4.640 0.001 0.000 0.217 17 D C 0.027 176.472 176.300 0.242 0.000 1.050 17 D CA 0.445 54.571 54.000 0.211 0.000 0.856 17 D CB 0.354 41.223 40.800 0.115 0.000 0.922 17 D HN 0.038 nan 8.370 nan 0.000 0.518 18 V N 2.082 122.119 119.914 0.205 0.000 2.378 18 V HA 0.256 4.376 4.120 0.001 0.000 0.288 18 V C 0.329 176.201 176.094 -0.370 0.000 1.016 18 V CA -1.057 61.243 62.300 0.000 0.000 0.840 18 V CB 2.361 34.169 31.823 -0.024 0.000 0.994 18 V HN -0.013 nan 8.190 nan 0.000 0.431 19 I N 7.432 127.610 120.570 -0.653 0.000 2.668 19 I HA 0.184 4.354 4.170 0.001 0.000 0.285 19 I C -1.584 174.013 176.117 -0.867 0.000 1.168 19 I CA -1.431 59.009 61.300 -1.433 0.000 1.424 19 I CB 1.564 38.978 38.000 -0.977 0.000 1.377 19 I HN 0.499 nan 8.210 nan 0.000 0.560 20 P HA 0.005 nan 4.420 nan 0.000 0.246 20 P C -0.335 176.791 177.300 -0.291 0.000 1.675 20 P CA 0.139 63.006 63.100 -0.389 0.000 0.908 20 P CB -0.489 31.084 31.700 -0.212 0.000 1.890 21 T N 0.716 115.091 114.554 -0.298 0.000 2.884 21 T HA 0.174 4.524 4.350 0.001 0.000 0.298 21 T C -0.070 174.561 174.700 -0.116 0.000 0.998 21 T CA -0.240 61.742 62.100 -0.197 0.000 1.124 21 T CB 0.201 68.954 68.868 -0.192 0.000 0.931 21 T HN 0.123 nan 8.240 nan 0.000 0.531 22 Q N 4.332 124.084 119.800 -0.079 0.000 2.394 22 Q HA 0.578 4.918 4.340 0.001 0.000 0.259 22 Q C 0.120 176.099 176.000 -0.036 0.000 1.021 22 Q CA -0.762 55.012 55.803 -0.049 0.000 0.805 22 Q CB 1.276 29.994 28.738 -0.034 0.000 1.226 22 Q HN 0.766 nan 8.270 nan 0.000 0.476 23 R N 0.473 120.954 120.500 -0.032 0.000 3.906 23 R HA -0.205 4.136 4.340 0.001 0.000 0.449 23 R C -0.117 176.171 176.300 -0.020 0.000 0.241 23 R CA 1.479 57.566 56.100 -0.021 0.000 1.420 23 R CB -1.024 29.268 30.300 -0.014 0.000 1.053 23 R HN 0.798 nan 8.270 nan 0.000 0.539 24 D N 1.412 121.806 120.400 -0.010 0.000 2.378 24 D HA -0.059 4.581 4.640 0.001 0.000 0.227 24 D C 0.047 176.346 176.300 -0.003 0.000 1.012 24 D CA 0.676 54.675 54.000 -0.002 0.000 0.905 24 D CB -0.186 40.616 40.800 0.003 0.000 0.895 24 D HN 0.178 nan 8.370 nan 0.000 0.532 25 R N 1.703 122.196 120.500 -0.012 0.000 2.449 25 R HA 0.198 4.539 4.340 0.001 0.000 0.296 25 R C -2.249 174.038 176.300 -0.022 0.000 1.047 25 R CA -1.202 54.891 56.100 -0.012 0.000 1.018 25 R CB 0.261 30.553 30.300 -0.013 0.000 0.962 25 R HN 0.007 nan 8.270 nan 0.000 0.428 26 P HA 0.033 nan 4.420 nan 0.000 0.274 26 P C -0.604 176.677 177.300 -0.031 0.000 1.256 26 P CA -0.398 62.690 63.100 -0.020 0.000 0.795 26 P CB 0.599 32.308 31.700 0.015 0.000 1.038 27 V N 1.028 120.908 119.914 -0.055 0.000 2.432 27 V HA 0.409 4.530 4.120 0.001 0.000 0.275 27 V C 0.410 176.535 176.094 0.053 0.000 1.043 27 V CA -0.418 61.862 62.300 -0.033 0.000 0.925 27 V CB 0.547 32.287 31.823 -0.138 0.000 0.985 27 V HN 0.602 nan 8.190 nan 0.000 0.466 28 A N 6.070 128.945 122.820 0.092 0.000 2.343 28 A HA 0.604 4.924 4.320 0.001 0.000 0.305 28 A C -0.366 177.332 177.584 0.192 0.000 1.308 28 A CA -0.243 51.864 52.037 0.117 0.000 0.949 28 A CB 0.085 19.141 19.000 0.094 0.000 1.148 28 A HN 0.639 nan 8.150 nan 0.000 0.545 29 V N 3.440 123.467 119.914 0.189 0.000 2.398 29 V HA 0.510 4.631 4.120 0.001 0.000 0.286 29 V C 0.429 176.635 176.094 0.186 0.000 1.026 29 V CA -0.255 62.192 62.300 0.246 0.000 0.868 29 V CB 1.616 33.557 31.823 0.197 0.000 0.982 29 V HN 0.974 nan 8.190 nan 0.000 0.443 30 S N 4.476 120.297 115.700 0.201 0.000 2.451 30 S HA 0.831 5.301 4.470 0.001 0.000 0.301 30 S C -0.806 173.879 174.600 0.143 0.000 1.116 30 S CA -0.666 57.620 58.200 0.142 0.000 1.093 30 S CB 1.726 64.998 63.200 0.120 0.000 1.017 30 S HN 0.402 nan 8.310 nan 0.000 0.482 31 V N 2.089 122.064 119.914 0.101 0.000 2.628 31 V HA 0.854 4.974 4.120 0.001 0.000 0.306 31 V C -0.123 176.003 176.094 0.053 0.000 1.045 31 V CA -0.626 61.723 62.300 0.081 0.000 0.905 31 V CB 1.804 33.659 31.823 0.053 0.000 0.997 31 V HN 1.010 nan 8.190 nan 0.000 0.436 32 S N 4.412 120.139 115.700 0.046 0.000 2.706 32 S HA 0.570 5.041 4.470 0.001 0.000 0.270 32 S C -1.173 173.429 174.600 0.002 0.000 1.163 32 S CA -0.569 57.649 58.200 0.030 0.000 1.042 32 S CB 0.493 63.731 63.200 0.063 0.000 1.079 32 S HN 0.590 nan 8.310 nan 0.000 0.474 33 L N 4.612 125.775 121.223 -0.100 0.000 2.326 33 L HA 0.602 4.942 4.340 0.001 0.000 0.278 33 L C -0.031 176.695 176.870 -0.240 0.000 1.092 33 L CA -0.676 54.007 54.840 -0.261 0.000 0.810 33 L CB 0.837 42.482 42.059 -0.691 0.000 1.153 33 L HN 0.439 nan 8.230 nan 0.000 0.439 34 K N 4.275 124.564 120.400 -0.184 0.000 2.507 34 K HA 0.398 4.719 4.320 0.001 0.000 0.253 34 K C -0.852 175.608 176.600 -0.233 0.000 0.969 34 K CA -0.453 55.776 56.287 -0.097 0.000 0.908 34 K CB 1.325 33.833 32.500 0.014 0.000 1.127 34 K HN 0.218 nan 8.250 nan 0.000 0.437 35 F N 3.010 122.990 119.950 0.052 0.000 2.495 35 F HA 0.056 4.583 4.527 0.001 0.000 0.365 35 F C 1.753 177.627 175.800 0.124 0.000 1.090 35 F CA -0.224 57.853 58.000 0.129 0.000 1.235 35 F CB 0.443 39.532 39.000 0.150 0.000 1.119 35 F HN 0.354 nan 8.300 nan 0.000 0.562 36 I N 1.236 121.863 120.570 0.095 0.000 3.616 36 I HA 0.111 4.281 4.170 0.001 0.000 0.296 36 I C 0.466 176.394 176.117 -0.314 0.000 1.226 36 I CA 0.696 61.903 61.300 -0.156 0.000 1.394 36 I CB -0.490 37.347 38.000 -0.272 0.000 1.171 36 I HN 0.541 nan 8.210 nan 0.000 0.442 37 N N 0.102 118.728 118.700 -0.124 0.000 3.043 37 N HA 0.389 5.130 4.740 0.001 0.000 0.243 37 N C -1.683 173.871 175.510 0.073 0.000 1.347 37 N CA -0.350 52.531 53.050 -0.280 0.000 0.896 37 N CB 2.322 40.688 38.487 -0.202 0.000 1.501 37 N HN -0.162 nan 8.380 nan 0.000 0.504 38 I N 3.218 123.847 120.570 0.097 0.000 2.439 38 I HA 0.290 4.460 4.170 0.001 0.000 0.283 38 I C 1.069 177.231 176.117 0.076 0.000 1.023 38 I CA -0.388 60.930 61.300 0.029 0.000 1.100 38 I CB 1.720 39.643 38.000 -0.129 0.000 1.238 38 I HN 0.457 nan 8.210 nan 0.000 0.445 39 L N 4.382 125.636 121.223 0.052 0.000 2.221 39 L HA 0.303 4.643 4.340 0.001 0.000 0.202 39 L C 0.366 177.328 176.870 0.152 0.000 1.074 39 L CA 0.699 55.609 54.840 0.116 0.000 0.795 39 L CB 0.095 42.201 42.059 0.078 0.000 0.960 39 L HN 0.542 nan 8.230 nan 0.000 0.458 40 E N -0.282 119.961 120.200 0.071 0.000 2.308 40 E HA 0.545 4.896 4.350 0.001 0.000 0.275 40 E C -1.511 175.109 176.600 0.033 0.000 0.890 40 E CA -0.366 56.097 56.400 0.105 0.000 0.754 40 E CB 3.433 33.187 29.700 0.090 0.000 1.207 40 E HN -0.232 nan 8.360 nan 0.000 0.426 41 V N 2.556 122.534 119.914 0.107 0.000 2.789 41 V HA 0.472 4.592 4.120 0.001 0.000 0.311 41 V C -0.694 175.484 176.094 0.140 0.000 1.073 41 V CA -0.848 61.503 62.300 0.085 0.000 0.921 41 V CB 2.201 34.062 31.823 0.064 0.000 1.009 41 V HN 0.607 nan 8.190 nan 0.000 0.426 42 N N 2.247 121.013 118.700 0.110 0.000 2.581 42 N HA 0.227 4.967 4.740 0.001 0.000 0.279 42 N C 0.395 175.955 175.510 0.083 0.000 1.124 42 N CA -0.284 52.823 53.050 0.095 0.000 0.833 42 N CB 2.202 40.734 38.487 0.075 0.000 1.338 42 N HN 0.843 nan 8.380 nan 0.000 0.533 43 E N 3.302 123.549 120.200 0.080 0.000 2.274 43 E HA -0.025 4.325 4.350 0.001 0.000 0.194 43 E C 1.405 178.033 176.600 0.047 0.000 0.996 43 E CA 0.574 57.009 56.400 0.059 0.000 0.840 43 E CB 0.366 30.095 29.700 0.048 0.000 0.772 43 E HN 0.573 nan 8.360 nan 0.000 0.491 44 I N 0.916 121.514 120.570 0.047 0.000 2.252 44 I HA -0.182 3.988 4.170 0.001 0.000 0.245 44 I C 2.529 178.669 176.117 0.039 0.000 1.102 44 I CA 1.659 62.982 61.300 0.038 0.000 1.385 44 I CB -1.312 36.710 38.000 0.036 0.000 1.064 44 I HN 0.224 nan 8.210 nan 0.000 0.414 45 T N -3.252 111.329 114.554 0.045 0.000 3.060 45 T HA 0.130 4.481 4.350 0.001 0.000 0.249 45 T C 0.698 175.429 174.700 0.052 0.000 1.079 45 T CA -0.088 62.039 62.100 0.044 0.000 1.013 45 T CB -0.549 68.345 68.868 0.043 0.000 0.975 45 T HN 0.354 nan 8.240 nan 0.000 0.518 46 N N 1.706 120.441 118.700 0.059 0.000 2.727 46 N HA -0.134 4.607 4.740 0.001 0.000 0.251 46 N C -1.235 174.324 175.510 0.082 0.000 1.040 46 N CA 0.381 53.472 53.050 0.068 0.000 0.712 46 N CB -0.664 37.860 38.487 0.060 0.000 0.912 46 N HN 0.695 nan 8.380 nan 0.000 0.545 47 E N 0.072 120.322 120.200 0.083 0.000 2.272 47 E HA 0.562 4.913 4.350 0.001 0.000 0.269 47 E C -0.854 175.801 176.600 0.093 0.000 0.877 47 E CA -0.795 55.659 56.400 0.089 0.000 0.755 47 E CB 2.658 32.398 29.700 0.067 0.000 1.192 47 E HN -0.066 nan 8.360 nan 0.000 0.422 48 V N 2.077 122.062 119.914 0.119 0.000 2.680 48 V HA 0.280 4.400 4.120 0.001 0.000 0.309 48 V C -0.823 175.350 176.094 0.132 0.000 1.052 48 V CA -0.736 61.619 62.300 0.091 0.000 0.908 48 V CB 2.119 33.974 31.823 0.054 0.000 1.001 48 V HN 0.661 nan 8.190 nan 0.000 0.431 49 D N 3.017 123.462 120.400 0.075 0.000 2.453 49 D HA 0.507 5.148 4.640 0.001 0.000 0.238 49 D C -1.207 175.156 176.300 0.104 0.000 1.088 49 D CA 0.099 54.155 54.000 0.093 0.000 0.854 49 D CB 1.832 42.666 40.800 0.056 0.000 1.076 49 D HN 0.323 nan 8.370 nan 0.000 0.533 50 V N 3.599 123.646 119.914 0.223 0.000 3.001 50 V HA 0.595 4.715 4.120 0.001 0.000 0.314 50 V C -0.946 175.328 176.094 0.300 0.000 1.099 50 V CA -0.517 61.939 62.300 0.260 0.000 0.989 50 V CB 2.432 34.455 31.823 0.333 0.000 1.040 50 V HN 0.279 nan 8.190 nan 0.000 0.434 51 V N 5.644 125.704 119.914 0.243 0.000 2.555 51 V HA 0.755 4.876 4.120 0.001 0.000 0.302 51 V C -0.653 175.531 176.094 0.151 0.000 1.038 51 V CA -0.380 61.969 62.300 0.082 0.000 0.887 51 V CB 1.353 33.182 31.823 0.010 0.000 0.991 51 V HN 0.899 nan 8.190 nan 0.000 0.434 52 F N 1.493 121.436 119.950 -0.012 0.000 2.741 52 F HA 0.734 5.262 4.527 0.001 0.000 0.313 52 F C -2.095 173.725 175.800 0.033 0.000 1.153 52 F CA -1.543 56.356 58.000 -0.167 0.000 0.931 52 F CB 1.237 39.956 39.000 -0.468 0.000 1.335 52 F HN 0.321 nan 8.300 nan 0.000 0.460 53 W N 2.467 123.777 121.300 0.016 0.000 2.314 53 W HA 0.463 5.123 4.660 0.000 0.000 0.310 53 W C -0.069 176.481 176.519 0.052 0.000 1.075 53 W CA -0.950 56.351 57.345 -0.074 0.000 1.253 53 W CB 1.415 30.793 29.460 -0.137 0.000 1.238 53 W HN 0.736 nan 8.180 nan 0.000 0.440 54 Q N 2.720 122.662 119.800 0.237 0.000 3.027 54 Q HA 0.028 4.368 4.340 0.001 0.000 0.260 54 Q C 0.471 176.497 176.000 0.045 0.000 1.379 54 Q CA -0.108 55.814 55.803 0.198 0.000 1.038 54 Q CB 0.161 29.023 28.738 0.207 0.000 1.578 54 Q HN 0.446 nan 8.270 nan 0.000 0.571 55 Q N 1.890 121.738 119.800 0.079 0.000 2.257 55 Q HA 0.031 4.371 4.340 0.001 0.000 0.273 55 Q C -1.041 175.008 176.000 0.080 0.000 1.153 55 Q CA 0.489 56.321 55.803 0.047 0.000 0.922 55 Q CB 0.467 29.259 28.738 0.089 0.000 1.242 55 Q HN 0.348 nan 8.270 nan 0.000 0.409 56 T N 3.351 117.970 114.554 0.109 0.000 2.885 56 T HA 0.577 4.928 4.350 0.001 0.000 0.285 56 T C -0.744 174.121 174.700 0.275 0.000 1.019 56 T CA -0.555 61.691 62.100 0.244 0.000 1.010 56 T CB 1.912 71.005 68.868 0.374 0.000 1.022 56 T HN 0.481 nan 8.240 nan 0.000 0.466 57 T N 2.451 117.206 114.554 0.334 0.000 2.956 57 T HA 0.675 5.026 4.350 0.001 0.000 0.312 57 T C -1.563 173.376 174.700 0.399 0.000 1.151 57 T CA -0.902 61.319 62.100 0.201 0.000 1.024 57 T CB 1.092 70.007 68.868 0.079 0.000 1.140 57 T HN 0.816 nan 8.240 nan 0.000 0.473 58 W N 0.570 121.936 121.300 0.110 0.000 2.895 58 W HA 0.807 5.467 4.660 0.001 0.000 0.377 58 W C -1.559 175.019 176.519 0.098 0.000 1.191 58 W CA -0.939 56.478 57.345 0.121 0.000 1.179 58 W CB 0.835 30.417 29.460 0.203 0.000 1.469 58 W HN 0.602 nan 8.180 nan 0.000 0.577 59 S N 1.023 116.890 115.700 0.279 0.000 2.532 59 S HA 0.404 4.874 4.470 0.001 0.000 0.299 59 S C -1.936 172.786 174.600 0.203 0.000 1.105 59 S CA -0.426 57.837 58.200 0.106 0.000 1.018 59 S CB 1.051 64.290 63.200 0.064 0.000 1.021 59 S HN 0.489 nan 8.310 nan 0.000 0.483 60 D N 3.099 123.571 120.400 0.121 0.000 2.389 60 D HA 0.307 4.948 4.640 0.001 0.000 0.256 60 D C 0.836 177.173 176.300 0.062 0.000 1.239 60 D CA -0.402 53.678 54.000 0.133 0.000 0.925 60 D CB 0.731 41.671 40.800 0.234 0.000 1.145 60 D HN 0.547 nan 8.370 nan 0.000 0.542 61 R N 0.445 120.965 120.500 0.033 0.000 2.241 61 R HA -0.070 4.270 4.340 0.001 0.000 0.224 61 R C 1.747 178.064 176.300 0.029 0.000 1.101 61 R CA 1.483 57.593 56.100 0.016 0.000 0.995 61 R CB 0.053 30.354 30.300 0.003 0.000 0.870 61 R HN 0.427 nan 8.270 nan 0.000 0.463 62 T N -2.051 112.525 114.554 0.036 0.000 3.113 62 T HA 0.038 4.388 4.350 0.001 0.000 0.263 62 T C 1.583 176.321 174.700 0.062 0.000 1.143 62 T CA 0.560 62.683 62.100 0.038 0.000 1.090 62 T CB 0.010 68.893 68.868 0.024 0.000 0.922 62 T HN 0.159 nan 8.240 nan 0.000 0.521 63 L N 0.289 121.565 121.223 0.088 0.000 2.554 63 L HA 0.480 4.821 4.340 0.001 0.000 0.225 63 L C 1.669 178.691 176.870 0.252 0.000 1.104 63 L CA -0.373 54.551 54.840 0.142 0.000 0.866 63 L CB -0.411 41.733 42.059 0.141 0.000 1.047 63 L HN 0.257 nan 8.230 nan 0.000 0.468 64 A N 0.841 123.743 122.820 0.137 0.000 2.483 64 A HA 0.262 4.583 4.320 0.001 0.000 0.238 64 A C -0.803 176.894 177.584 0.189 0.000 1.070 64 A CA 0.105 52.177 52.037 0.058 0.000 0.770 64 A CB -0.147 18.831 19.000 -0.036 0.000 1.008 64 A HN 0.420 nan 8.150 nan 0.000 0.497 65 W N 1.041 122.315 121.300 -0.044 0.000 3.074 65 W HA 0.552 5.213 4.660 0.002 0.000 0.332 65 W C -0.999 175.545 176.519 0.042 0.000 1.253 65 W CA -1.105 56.215 57.345 -0.042 0.000 1.180 65 W CB 0.611 29.944 29.460 -0.211 0.000 1.445 65 W HN 0.599 nan 8.180 nan 0.000 0.573 66 N N 1.087 119.949 118.700 0.269 0.000 2.420 66 N HA 0.241 4.981 4.740 0.001 0.000 0.262 66 N C 0.357 176.036 175.510 0.282 0.000 1.144 66 N CA 0.548 53.714 53.050 0.193 0.000 0.952 66 N CB 1.101 39.757 38.487 0.280 0.000 1.081 66 N HN 0.572 nan 8.380 nan 0.000 0.480 67 S N 0.895 116.598 115.700 0.005 0.000 2.574 67 S HA 0.039 4.510 4.470 0.001 0.000 0.242 67 S C 1.316 175.965 174.600 0.082 0.000 0.982 67 S CA -0.066 58.197 58.200 0.106 0.000 0.977 67 S CB -0.452 62.683 63.200 -0.109 0.000 0.814 67 S HN 0.512 nan 8.310 nan 0.000 0.464 68 S N 1.274 117.028 115.700 0.089 0.000 2.399 68 S HA -0.096 4.375 4.470 0.001 0.000 0.231 68 S C 0.637 175.106 174.600 -0.218 0.000 1.022 68 S CA 0.842 59.029 58.200 -0.021 0.000 0.983 68 S CB -0.658 62.594 63.200 0.087 0.000 0.803 68 S HN 0.747 nan 8.310 nan 0.000 0.480 69 H N 1.165 120.297 119.070 0.102 0.000 2.587 69 H HA 0.567 5.123 4.556 0.000 0.000 0.245 69 H C -0.163 175.244 175.328 0.132 0.000 1.238 69 H CA 0.143 56.242 56.048 0.085 0.000 0.963 69 H CB 0.539 30.323 29.762 0.037 0.000 1.904 69 H HN 0.494 nan 8.280 nan 0.000 0.584 70 S N -2.018 113.817 115.700 0.225 0.000 2.656 70 S HA 0.415 4.885 4.470 0.001 0.000 0.265 70 S C -3.094 171.650 174.600 0.240 0.000 1.132 70 S CA -1.545 56.812 58.200 0.262 0.000 0.819 70 S CB 1.389 64.837 63.200 0.414 0.000 1.119 70 S HN -0.135 nan 8.310 nan 0.000 0.476 71 P HA 0.291 nan 4.420 nan 0.000 0.269 71 P C -0.230 177.250 177.300 0.300 0.000 1.211 71 P CA 0.190 63.420 63.100 0.216 0.000 0.781 71 P CB 0.263 32.072 31.700 0.182 0.000 0.877 72 D N -0.796 119.713 120.400 0.181 0.000 2.338 72 D HA 0.049 4.690 4.640 0.001 0.000 0.208 72 D C 0.291 176.672 176.300 0.135 0.000 0.997 72 D CA 0.975 55.024 54.000 0.080 0.000 0.880 72 D CB 0.397 41.193 40.800 -0.006 0.000 0.980 72 D HN 0.367 nan 8.370 nan 0.000 0.509 73 Q N -0.356 119.574 119.800 0.217 0.000 2.456 73 Q HA 0.617 4.958 4.340 0.001 0.000 0.283 73 Q C -1.351 174.766 176.000 0.194 0.000 1.084 73 Q CA -1.009 54.922 55.803 0.214 0.000 0.801 73 Q CB 3.576 32.366 28.738 0.087 0.000 1.434 73 Q HN -0.064 nan 8.270 nan 0.000 0.419 74 V N -2.355 117.649 119.914 0.151 0.000 3.147 74 V HA 0.650 4.770 4.120 0.001 0.000 0.306 74 V C -0.845 175.260 176.094 0.018 0.000 1.209 74 V CA -0.864 61.464 62.300 0.046 0.000 1.023 74 V CB 2.131 33.928 31.823 -0.043 0.000 1.059 74 V HN 0.655 nan 8.190 nan 0.000 0.435 75 S N 1.543 117.238 115.700 -0.008 0.000 2.452 75 S HA 0.734 5.205 4.470 0.001 0.000 0.284 75 S C -0.316 174.266 174.600 -0.029 0.000 1.171 75 S CA -0.418 57.773 58.200 -0.015 0.000 1.064 75 S CB 1.109 64.299 63.200 -0.017 0.000 0.967 75 S HN 0.766 nan 8.310 nan 0.000 0.484 76 V N 6.317 126.212 119.914 -0.032 0.000 2.555 76 V HA 0.417 4.537 4.120 0.001 0.000 0.302 76 V C -2.397 173.667 176.094 -0.051 0.000 1.038 76 V CA -2.368 59.907 62.300 -0.042 0.000 0.887 76 V CB 1.690 33.490 31.823 -0.038 0.000 0.991 76 V HN 0.572 nan 8.190 nan 0.000 0.434 77 P HA 0.193 nan 4.420 nan 0.000 0.271 77 P C 0.993 178.237 177.300 -0.093 0.000 1.216 77 P CA -0.223 62.839 63.100 -0.064 0.000 0.771 77 P CB 0.533 32.204 31.700 -0.049 0.000 0.864 78 I N 2.041 122.519 120.570 -0.154 0.000 2.315 78 I HA -0.229 3.941 4.170 0.001 0.000 0.251 78 I C 1.881 177.912 176.117 -0.142 0.000 1.125 78 I CA 2.042 63.203 61.300 -0.232 0.000 1.392 78 I CB -1.657 36.115 38.000 -0.379 0.000 1.065 78 I HN 0.356 nan 8.210 nan 0.000 0.424 79 S N -1.019 114.622 115.700 -0.099 0.000 2.507 79 S HA -0.021 4.449 4.470 0.001 0.000 0.235 79 S C 1.734 176.310 174.600 -0.039 0.000 0.988 79 S CA 0.795 58.955 58.200 -0.066 0.000 0.944 79 S CB -0.255 62.913 63.200 -0.052 0.000 0.762 79 S HN 0.336 nan 8.310 nan 0.000 0.526 80 S N 0.677 116.356 115.700 -0.034 0.000 2.540 80 S HA 0.465 4.935 4.470 0.001 0.000 0.218 80 S C 0.188 174.799 174.600 0.019 0.000 0.977 80 S CA -0.360 57.832 58.200 -0.014 0.000 0.918 80 S CB -0.072 63.112 63.200 -0.028 0.000 0.806 80 S HN 0.405 nan 8.310 nan 0.000 0.496 81 L N -0.381 120.862 121.223 0.034 0.000 2.301 81 L HA 0.606 4.946 4.340 0.001 0.000 0.264 81 L C -0.716 176.248 176.870 0.156 0.000 1.016 81 L CA -1.110 53.805 54.840 0.126 0.000 0.821 81 L CB 1.104 43.255 42.059 0.154 0.000 1.346 81 L HN 0.297 nan 8.230 nan 0.000 0.429 82 W N 1.623 122.977 121.300 0.090 0.000 2.316 82 W HA 0.612 5.273 4.660 0.001 0.000 0.321 82 W C -1.319 175.206 176.519 0.011 0.000 1.203 82 W CA -0.250 57.112 57.345 0.029 0.000 1.214 82 W CB 0.976 30.445 29.460 0.016 0.000 1.169 82 W HN 0.085 nan 8.180 nan 0.000 0.561 83 V N 7.267 126.451 119.914 -1.216 0.000 2.841 83 V HA 0.351 4.471 4.120 0.001 0.000 0.310 83 V C -2.027 172.908 176.094 -1.932 0.000 1.090 83 V CA -2.269 59.233 62.300 -1.331 0.000 0.930 83 V CB 2.069 33.538 31.823 -0.589 0.000 1.014 83 V HN 0.474 nan 8.190 nan 0.000 0.425 84 P HA 0.078 nan 4.420 nan 0.000 0.264 84 P C -0.454 176.558 177.300 -0.480 0.000 1.193 84 P CA -0.010 62.496 63.100 -0.990 0.000 0.763 84 P CB 0.252 31.587 31.700 -0.609 0.000 0.810 85 D N 4.434 124.714 120.400 -0.199 0.000 2.934 85 D HA 0.023 4.663 4.640 0.001 0.000 0.237 85 D C 0.024 176.360 176.300 0.060 0.000 1.158 85 D CA 0.028 54.003 54.000 -0.042 0.000 0.971 85 D CB -0.485 40.370 40.800 0.091 0.000 1.123 85 D HN 0.260 nan 8.370 nan 0.000 0.467 86 L N 0.303 121.528 121.223 0.004 0.000 2.467 86 L HA 0.443 4.784 4.340 0.001 0.000 0.270 86 L C 0.588 177.492 176.870 0.057 0.000 1.205 86 L CA -0.309 54.564 54.840 0.055 0.000 0.828 86 L CB 0.732 42.806 42.059 0.024 0.000 1.101 86 L HN 0.288 nan 8.230 nan 0.000 0.479 87 A N 1.828 124.701 122.820 0.088 0.000 2.517 87 A HA 0.720 5.041 4.320 0.001 0.000 0.297 87 A C -0.694 176.921 177.584 0.052 0.000 1.050 87 A CA -0.510 51.568 52.037 0.068 0.000 0.694 87 A CB 1.521 20.574 19.000 0.089 0.000 1.277 87 A HN 0.728 nan 8.150 nan 0.000 0.400 88 A N 1.735 124.608 122.820 0.087 0.000 2.343 88 A HA 0.523 4.843 4.320 0.001 0.000 0.305 88 A C 0.374 178.109 177.584 0.252 0.000 1.308 88 A CA -0.362 51.761 52.037 0.143 0.000 0.949 88 A CB -0.522 18.699 19.000 0.369 0.000 1.148 88 A HN 0.842 nan 8.150 nan 0.000 0.545 89 Y N 2.125 122.548 120.300 0.205 0.000 2.181 89 Y HA -0.234 4.316 4.550 0.001 0.000 0.284 89 Y C 1.944 177.948 175.900 0.173 0.000 1.179 89 Y CA 1.927 60.151 58.100 0.206 0.000 1.179 89 Y CB -0.393 38.179 38.460 0.186 0.000 0.973 89 Y HN 0.833 nan 8.280 nan 0.000 0.519 90 N N -0.179 118.738 118.700 0.362 0.000 2.273 90 N HA 0.286 5.027 4.740 0.001 0.000 0.231 90 N C -0.028 175.648 175.510 0.277 0.000 1.134 90 N CA 0.331 53.555 53.050 0.289 0.000 0.856 90 N CB -0.125 38.525 38.487 0.272 0.000 1.068 90 N HN 0.075 nan 8.380 nan 0.000 0.510 91 A N 0.635 123.561 122.820 0.177 0.000 2.440 91 A HA 0.333 4.653 4.320 0.001 0.000 0.251 91 A C 0.964 178.469 177.584 -0.132 0.000 1.089 91 A CA -0.412 51.524 52.037 -0.169 0.000 0.779 91 A CB 0.195 19.077 19.000 -0.196 0.000 1.022 91 A HN 0.391 nan 8.150 nan 0.000 0.492 92 I N 1.100 121.545 120.570 -0.209 0.000 3.941 92 I HA 0.031 4.201 4.170 0.001 0.000 0.321 92 I C 0.737 176.779 176.117 -0.124 0.000 1.284 92 I CA 0.837 62.072 61.300 -0.109 0.000 1.226 92 I CB 0.160 38.123 38.000 -0.062 0.000 1.045 92 I HN 0.800 nan 8.210 nan 0.000 0.420 93 S N 0.021 115.608 115.700 -0.187 0.000 2.651 93 S HA 0.475 4.945 4.470 0.001 0.000 0.279 93 S C -0.650 173.850 174.600 -0.168 0.000 1.148 93 S CA -0.983 57.127 58.200 -0.150 0.000 0.837 93 S CB 1.933 65.050 63.200 -0.138 0.000 1.138 93 S HN 0.109 nan 8.310 nan 0.000 0.478 94 K N -0.440 119.882 120.400 -0.130 0.000 2.090 94 K HA 0.562 4.883 4.320 0.001 0.000 0.250 94 K C -2.983 173.548 176.600 -0.116 0.000 1.004 94 K CA -1.847 54.366 56.287 -0.124 0.000 0.919 94 K CB -0.692 31.744 32.500 -0.106 0.000 1.045 94 K HN 0.268 nan 8.250 nan 0.000 0.471 95 P HA -0.005 nan 4.420 nan 0.000 0.267 95 P C -1.151 176.099 177.300 -0.084 0.000 1.209 95 P CA 0.027 63.076 63.100 -0.084 0.000 0.763 95 P CB 0.495 32.163 31.700 -0.052 0.000 0.816 96 E N 3.385 123.528 120.200 -0.095 0.000 2.028 96 E HA 0.218 4.569 4.350 0.001 0.000 0.266 96 E C -0.863 175.682 176.600 -0.092 0.000 0.962 96 E CA -0.668 55.685 56.400 -0.080 0.000 0.784 96 E CB 0.291 29.948 29.700 -0.071 0.000 1.114 96 E HN 0.108 nan 8.360 nan 0.000 0.414 97 V N 6.881 126.751 119.914 -0.074 0.000 2.446 97 V HA -0.029 4.092 4.120 0.001 0.000 0.276 97 V C 1.266 177.321 176.094 -0.064 0.000 1.030 97 V CA 0.330 62.585 62.300 -0.075 0.000 1.033 97 V CB 0.605 32.409 31.823 -0.032 0.000 0.993 97 V HN 0.808 nan 8.190 nan 0.000 0.477 98 L N 4.120 125.297 121.223 -0.078 0.000 2.509 98 L HA 0.118 4.458 4.340 0.001 0.000 0.222 98 L C 1.184 178.022 176.870 -0.053 0.000 1.123 98 L CA 0.387 55.193 54.840 -0.056 0.000 0.856 98 L CB -0.266 41.764 42.059 -0.048 0.000 0.985 98 L HN 0.845 nan 8.230 nan 0.000 0.456 99 T N -3.844 110.669 114.554 -0.067 0.000 2.942 99 T HA 0.543 4.894 4.350 0.001 0.000 0.289 99 T C -2.646 172.032 174.700 -0.037 0.000 1.044 99 T CA -2.167 59.891 62.100 -0.070 0.000 1.023 99 T CB 1.427 70.216 68.868 -0.131 0.000 1.123 99 T HN -0.296 nan 8.240 nan 0.000 0.512 100 P HA 0.139 nan 4.420 nan 0.000 0.262 100 P C -0.442 176.881 177.300 0.038 0.000 1.182 100 P CA 0.025 63.121 63.100 -0.008 0.000 0.761 100 P CB 0.143 31.831 31.700 -0.020 0.000 0.795 101 Q N 2.278 122.106 119.800 0.047 0.000 3.247 101 Q HA 0.223 4.564 4.340 0.001 0.000 0.326 101 Q C -0.429 175.585 176.000 0.023 0.000 1.402 101 Q CA -0.025 55.836 55.803 0.097 0.000 0.994 101 Q CB -0.332 28.433 28.738 0.044 0.000 1.647 101 Q HN 0.407 nan 8.270 nan 0.000 0.523 102 L N 0.170 121.435 121.223 0.070 0.000 2.334 102 L HA 0.815 5.155 4.340 0.001 0.000 0.276 102 L C -0.170 176.741 176.870 0.069 0.000 1.014 102 L CA -0.979 53.869 54.840 0.013 0.000 0.815 102 L CB 1.614 43.674 42.059 0.003 0.000 1.268 102 L HN 0.244 nan 8.230 nan 0.000 0.428 103 A N 2.150 124.965 122.820 -0.008 0.000 2.313 103 A HA 0.873 5.194 4.320 0.001 0.000 0.323 103 A C -0.905 176.674 177.584 -0.008 0.000 1.133 103 A CA -0.618 51.435 52.037 0.026 0.000 0.847 103 A CB 1.645 20.603 19.000 -0.071 0.000 1.308 103 A HN 0.656 nan 8.150 nan 0.000 0.475 104 R N -0.184 120.300 120.500 -0.027 0.000 2.437 104 R HA 0.594 4.934 4.340 0.001 0.000 0.310 104 R C -1.804 174.468 176.300 -0.048 0.000 0.955 104 R CA -0.189 55.894 56.100 -0.029 0.000 0.851 104 R CB 1.325 31.605 30.300 -0.033 0.000 1.161 104 R HN 0.461 nan 8.270 nan 0.000 0.446 105 V N 5.324 125.244 119.914 0.011 0.000 2.409 105 V HA 0.435 4.555 4.120 0.001 0.000 0.291 105 V C -0.322 175.848 176.094 0.127 0.000 1.020 105 V CA -0.936 61.393 62.300 0.049 0.000 0.848 105 V CB 1.752 33.645 31.823 0.117 0.000 0.990 105 V HN 0.512 nan 8.190 nan 0.000 0.430 106 V N 3.847 123.759 119.914 -0.003 0.000 2.567 106 V HA 0.193 4.313 4.120 0.001 0.000 0.289 106 V C 1.565 177.442 176.094 -0.362 0.000 1.049 106 V CA 0.320 62.557 62.300 -0.105 0.000 0.969 106 V CB 1.602 33.348 31.823 -0.128 0.000 0.995 106 V HN 1.077 nan 8.190 nan 0.000 0.471 107 S N 1.942 117.156 115.700 -0.810 0.000 2.441 107 S HA -0.234 4.236 4.470 0.001 0.000 0.242 107 S C 1.185 175.293 174.600 -0.820 0.000 1.018 107 S CA 1.553 58.769 58.200 -1.640 0.000 0.988 107 S CB -0.497 61.791 63.200 -1.520 0.000 0.778 107 S HN 0.975 nan 8.310 nan 0.000 0.498 108 D N 0.484 120.623 120.400 -0.436 0.000 2.328 108 D HA 0.202 4.843 4.640 0.001 0.000 0.226 108 D C 1.325 177.531 176.300 -0.156 0.000 1.066 108 D CA 0.603 54.454 54.000 -0.249 0.000 0.861 108 D CB -0.517 40.178 40.800 -0.175 0.000 0.912 108 D HN 0.610 nan 8.370 nan 0.000 0.521 109 G N 0.529 109.242 108.800 -0.146 0.000 2.175 109 G HA2 -0.288 3.673 3.960 0.001 0.000 0.244 109 G HA3 -0.288 3.673 3.960 0.001 0.000 0.244 109 G C 0.020 174.873 174.900 -0.078 0.000 0.982 109 G CA 0.125 45.192 45.100 -0.056 0.000 0.641 109 G HN 0.498 nan 8.290 nan 0.000 0.527 110 E N 0.294 120.424 120.200 -0.116 0.000 2.338 110 E HA 0.554 4.904 4.350 0.001 0.000 0.272 110 E C 0.132 176.596 176.600 -0.226 0.000 1.029 110 E CA -0.232 56.078 56.400 -0.150 0.000 0.872 110 E CB 1.244 30.872 29.700 -0.120 0.000 1.015 110 E HN 0.363 nan 8.360 nan 0.000 0.417 111 V N 5.465 125.123 119.914 -0.426 0.000 2.540 111 V HA 0.407 4.527 4.120 0.001 0.000 0.302 111 V C -0.992 174.726 176.094 -0.626 0.000 1.035 111 V CA -0.992 60.936 62.300 -0.620 0.000 0.873 111 V CB 1.475 32.627 31.823 -1.120 0.000 0.992 111 V HN 0.484 nan 8.190 nan 0.000 0.428 112 L N 5.137 126.140 121.223 -0.367 0.000 2.372 112 L HA 0.526 4.867 4.340 0.001 0.000 0.274 112 L C -1.079 175.762 176.870 -0.049 0.000 0.988 112 L CA -0.613 54.111 54.840 -0.195 0.000 0.833 112 L CB 1.027 43.022 42.059 -0.106 0.000 1.236 112 L HN 0.740 nan 8.230 nan 0.000 0.410 113 Y N 4.787 125.019 120.300 -0.115 0.000 2.326 113 Y HA 0.622 5.172 4.550 0.000 0.000 0.329 113 Y C -0.630 175.274 175.900 0.007 0.000 0.973 113 Y CA -1.309 56.783 58.100 -0.013 0.000 1.162 113 Y CB 1.950 40.496 38.460 0.143 0.000 1.147 113 Y HN 0.663 nan 8.280 nan 0.000 0.456 114 M N 10.831 130.237 119.600 -0.322 0.000 1.986 114 M HA 0.397 4.878 4.480 0.001 0.000 0.247 114 M C -3.110 172.859 176.300 -0.553 0.000 0.851 114 M CA -1.620 53.438 55.300 -0.402 0.000 0.785 114 M CB 0.978 33.408 32.600 -0.284 0.000 1.554 114 M HN 0.404 nan 8.290 nan 0.000 0.361 115 P HA 0.230 nan 4.420 nan 0.000 0.284 115 P C -0.906 176.195 177.300 -0.332 0.000 1.258 115 P CA -0.279 62.517 63.100 -0.507 0.000 0.824 115 P CB 1.646 33.011 31.700 -0.558 0.000 1.038 116 S N 1.953 117.502 115.700 -0.252 0.000 2.452 116 S HA 0.474 4.944 4.470 0.001 0.000 0.284 116 S C -0.162 174.318 174.600 -0.199 0.000 1.171 116 S CA -0.667 57.485 58.200 -0.080 0.000 1.064 116 S CB -0.766 62.456 63.200 0.036 0.000 0.967 116 S HN 0.250 nan 8.310 nan 0.000 0.484 117 I N 4.627 124.944 120.570 -0.420 0.000 2.474 117 I HA 0.502 4.673 4.170 0.001 0.000 0.294 117 I C 0.126 175.921 176.117 -0.537 0.000 1.005 117 I CA -0.784 60.202 61.300 -0.525 0.000 1.113 117 I CB 1.946 39.541 38.000 -0.674 0.000 1.289 117 I HN 0.511 nan 8.210 nan 0.000 0.436 118 R N 5.768 126.114 120.500 -0.257 0.000 2.393 118 R HA 0.601 4.942 4.340 0.001 0.000 0.310 118 R C -1.100 175.152 176.300 -0.079 0.000 0.968 118 R CA -0.322 55.704 56.100 -0.122 0.000 0.867 118 R CB 1.482 31.744 30.300 -0.063 0.000 1.124 118 R HN 0.756 nan 8.270 nan 0.000 0.450 119 Q N 3.076 122.893 119.800 0.028 0.000 2.527 119 Q HA 0.319 4.659 4.340 0.001 0.000 0.280 119 Q C -1.425 174.477 176.000 -0.164 0.000 0.977 119 Q CA -0.898 54.849 55.803 -0.094 0.000 0.837 119 Q CB 1.737 30.401 28.738 -0.124 0.000 1.454 119 Q HN 0.587 nan 8.270 nan 0.000 0.387 120 R N 1.685 121.983 120.500 -0.337 0.000 2.486 120 R HA 0.599 4.940 4.340 0.001 0.000 0.286 120 R C -0.994 174.987 176.300 -0.533 0.000 0.999 120 R CA -0.210 55.750 56.100 -0.233 0.000 0.993 120 R CB 0.868 31.105 30.300 -0.105 0.000 1.084 120 R HN 0.388 nan 8.270 nan 0.000 0.487 121 F N -0.916 119.066 119.950 0.054 0.000 2.603 121 F HA 0.272 4.800 4.527 0.001 0.000 0.317 121 F C 0.338 176.165 175.800 0.046 0.000 1.066 121 F CA -0.873 57.159 58.000 0.054 0.000 0.941 121 F CB 2.080 41.113 39.000 0.055 0.000 1.291 121 F HN 0.261 nan 8.300 nan 0.000 0.472 122 S N 1.828 117.678 115.700 0.250 0.000 2.461 122 S HA 0.752 5.222 4.470 0.001 0.000 0.322 122 S C -0.738 173.958 174.600 0.159 0.000 1.063 122 S CA -0.338 57.958 58.200 0.159 0.000 1.120 122 S CB -0.404 62.866 63.200 0.116 0.000 0.968 122 S HN 0.843 nan 8.310 nan 0.000 0.467 123 c N 2.271 120.949 118.600 0.130 0.000 3.314 123 c HA 0.608 5.179 4.570 0.001 0.000 0.344 123 c C -0.698 173.441 174.090 0.082 0.000 1.461 123 c CA -1.015 55.373 56.329 0.099 0.000 1.249 123 c CB 0.644 43.203 42.510 0.082 0.000 1.632 123 c HN 0.601 nan 8.230 nan 0.000 0.452 124 D N 0.785 121.224 120.400 0.065 0.000 2.342 124 D HA 0.321 4.961 4.640 0.001 0.000 0.260 124 D C 0.839 177.173 176.300 0.057 0.000 1.278 124 D CA 0.347 54.376 54.000 0.050 0.000 0.910 124 D CB 1.300 42.117 40.800 0.029 0.000 1.079 124 D HN 0.457 nan 8.370 nan 0.000 0.496 125 V N 2.571 122.517 119.914 0.054 0.000 3.307 125 V HA -0.061 4.059 4.120 0.001 0.000 0.253 125 V C 1.047 177.131 176.094 -0.017 0.000 1.149 125 V CA 0.350 62.680 62.300 0.051 0.000 1.112 125 V CB -0.240 31.633 31.823 0.084 0.000 0.777 125 V HN 0.648 nan 8.190 nan 0.000 0.464 126 S N 1.511 117.206 115.700 -0.008 0.000 2.626 126 S HA 0.307 4.778 4.470 0.001 0.000 0.303 126 S C 1.271 175.834 174.600 -0.062 0.000 1.256 126 S CA 0.567 58.753 58.200 -0.023 0.000 1.069 126 S CB 0.289 63.483 63.200 -0.011 0.000 0.807 126 S HN 1.333 nan 8.310 nan 0.000 0.500 127 G N 1.678 110.437 108.800 -0.068 0.000 2.179 127 G HA2 -0.279 3.682 3.960 0.001 0.000 0.220 127 G HA3 -0.279 3.682 3.960 0.001 0.000 0.220 127 G C 0.609 175.417 174.900 -0.152 0.000 0.990 127 G CA -0.034 45.009 45.100 -0.096 0.000 0.646 127 G HN 0.997 nan 8.290 nan 0.000 0.517 128 V N 0.925 120.734 119.914 -0.175 0.000 2.278 128 V HA -0.129 3.991 4.120 0.001 0.000 0.251 128 V C 1.656 177.683 176.094 -0.111 0.000 1.062 128 V CA 2.472 64.628 62.300 -0.240 0.000 1.038 128 V CB -0.204 31.572 31.823 -0.079 0.000 0.646 128 V HN 0.488 nan 8.190 nan 0.000 0.447 129 D N 0.334 120.708 120.400 -0.043 0.000 2.741 129 D HA 0.251 4.891 4.640 0.001 0.000 0.233 129 D C -0.128 176.145 176.300 -0.045 0.000 1.160 129 D CA 0.330 54.313 54.000 -0.028 0.000 1.003 129 D CB -0.071 40.725 40.800 -0.005 0.000 1.064 129 D HN 0.373 nan 8.370 nan 0.000 0.503 130 T N 0.096 114.610 114.554 -0.066 0.000 2.843 130 T HA 0.144 4.495 4.350 0.001 0.000 0.302 130 T C 1.030 175.691 174.700 -0.065 0.000 1.232 130 T CA -0.574 61.489 62.100 -0.061 0.000 1.009 130 T CB 2.288 71.115 68.868 -0.068 0.000 1.254 130 T HN -0.082 nan 8.240 nan 0.000 0.504 131 E N 1.064 121.232 120.200 -0.052 0.000 2.072 131 E HA -0.086 4.265 4.350 0.001 0.000 0.191 131 E C 2.250 178.815 176.600 -0.059 0.000 0.985 131 E CA 1.525 57.895 56.400 -0.049 0.000 0.801 131 E CB -0.191 29.486 29.700 -0.037 0.000 0.750 131 E HN 0.656 nan 8.360 nan 0.000 0.452 132 S N -0.287 115.376 115.700 -0.062 0.000 2.489 132 S HA 0.126 4.597 4.470 0.001 0.000 0.228 132 S C 1.286 175.825 174.600 -0.100 0.000 0.995 132 S CA 0.675 58.834 58.200 -0.068 0.000 0.934 132 S CB -0.182 62.984 63.200 -0.056 0.000 0.771 132 S HN 0.343 nan 8.310 nan 0.000 0.522 133 G N 1.359 110.084 108.800 -0.125 0.000 2.682 133 G HA2 0.120 4.080 3.960 0.001 0.000 0.256 133 G HA3 0.120 4.080 3.960 0.001 0.000 0.256 133 G C -0.009 174.748 174.900 -0.238 0.000 1.333 133 G CA -0.301 44.673 45.100 -0.209 0.000 0.904 133 G HN 1.478 nan 8.290 nan 0.000 0.569 134 A N -1.621 120.954 122.820 -0.409 0.000 2.299 134 A HA 0.890 5.210 4.320 0.001 0.000 0.332 134 A C 0.184 177.651 177.584 -0.194 0.000 1.131 134 A CA 0.572 52.420 52.037 -0.315 0.000 0.844 134 A CB 1.592 20.362 19.000 -0.383 0.000 1.251 134 A HN 1.527 nan 8.150 nan 0.000 0.486 135 T N 1.017 115.535 114.554 -0.060 0.000 2.934 135 T HA 0.335 4.685 4.350 0.001 0.000 0.328 135 T C -0.848 173.875 174.700 0.040 0.000 1.068 135 T CA -0.177 61.925 62.100 0.004 0.000 1.018 135 T CB 0.336 69.193 68.868 -0.019 0.000 1.009 135 T HN 0.796 nan 8.240 nan 0.000 0.471 136 c N 5.821 124.471 118.600 0.084 0.000 2.265 136 c HA 0.593 5.163 4.570 0.001 0.000 0.332 136 c C 0.276 174.339 174.090 -0.045 0.000 1.248 136 c CA -0.764 55.589 56.329 0.039 0.000 1.727 136 c CB -1.011 41.532 42.510 0.056 0.000 2.348 136 c HN 0.843 nan 8.230 nan 0.000 0.519 137 R N 5.284 125.769 120.500 -0.025 0.000 2.346 137 R HA 0.695 5.035 4.340 0.001 0.000 0.311 137 R C -0.904 175.363 176.300 -0.055 0.000 0.983 137 R CA -0.268 55.810 56.100 -0.036 0.000 0.880 137 R CB 1.247 31.550 30.300 0.004 0.000 1.100 137 R HN 0.701 nan 8.270 nan 0.000 0.453 138 I N 3.011 123.514 120.570 -0.112 0.000 2.418 138 I HA 0.288 4.459 4.170 0.001 0.000 0.287 138 I C -0.346 175.720 176.117 -0.085 0.000 1.008 138 I CA -0.688 60.518 61.300 -0.156 0.000 1.104 138 I CB 1.741 39.473 38.000 -0.448 0.000 1.264 138 I HN 0.340 nan 8.210 nan 0.000 0.438 139 K N 8.034 128.430 120.400 -0.007 0.000 2.235 139 K HA 0.666 4.987 4.320 0.001 0.000 0.266 139 K C -0.787 175.625 176.600 -0.312 0.000 0.980 139 K CA -0.580 55.672 56.287 -0.058 0.000 0.849 139 K CB 2.274 34.858 32.500 0.140 0.000 1.098 139 K HN 0.601 nan 8.250 nan 0.000 0.445 140 I N -1.244 119.116 120.570 -0.351 0.000 2.533 140 I HA 0.797 4.968 4.170 0.001 0.000 0.290 140 I C -0.536 175.372 176.117 -0.349 0.000 1.056 140 I CA -0.572 60.473 61.300 -0.425 0.000 1.057 140 I CB 2.245 40.153 38.000 -0.154 0.000 1.240 140 I HN 0.668 nan 8.210 nan 0.000 0.423 141 G N 2.772 111.360 108.800 -0.353 0.000 2.645 141 G HA2 0.399 4.359 3.960 0.001 0.000 0.292 141 G HA3 0.399 4.359 3.960 0.001 0.000 0.292 141 G C -1.391 173.624 174.900 0.192 0.000 1.415 141 G CA -0.677 44.421 45.100 -0.004 0.000 0.785 141 G HN 0.777 nan 8.290 nan 0.000 0.483 142 S N -0.623 115.235 115.700 0.264 0.000 2.558 142 S HA 0.037 4.507 4.470 0.001 0.000 0.288 142 S C 0.882 175.721 174.600 0.399 0.000 1.318 142 S CA 0.007 58.401 58.200 0.323 0.000 1.056 142 S CB 0.233 63.642 63.200 0.349 0.000 0.853 142 S HN 0.574 nan 8.310 nan 0.000 0.505 143 W N 3.465 124.843 121.300 0.131 0.000 2.576 143 W HA -0.025 4.635 4.660 0.000 0.000 0.275 143 W C 1.518 178.018 176.519 -0.033 0.000 1.241 143 W CA 1.225 58.593 57.345 0.038 0.000 1.328 143 W CB -0.203 29.262 29.460 0.009 0.000 1.092 143 W HN 0.928 nan 8.180 nan 0.000 0.586 144 T N -3.795 110.823 114.554 0.107 0.000 2.975 144 T HA 0.165 4.515 4.350 0.001 0.000 0.257 144 T C -0.363 174.288 174.700 -0.082 0.000 1.003 144 T CA -0.002 62.052 62.100 -0.077 0.000 0.932 144 T CB -0.124 68.650 68.868 -0.156 0.000 1.087 144 T HN -0.075 nan 8.240 nan 0.000 0.512 145 H N 2.775 121.970 119.070 0.208 0.000 2.476 145 H HA 0.444 5.001 4.556 0.001 0.000 0.328 145 H C 0.565 175.919 175.328 0.043 0.000 1.073 145 H CA -0.917 55.156 56.048 0.041 0.000 1.229 145 H CB 0.736 30.519 29.762 0.034 0.000 1.432 145 H HN 0.443 nan 8.280 nan 0.000 0.477 146 H N 0.154 119.216 119.070 -0.012 0.000 2.509 146 H HA 0.085 4.641 4.556 0.001 0.000 0.360 146 H C 0.887 176.128 175.328 -0.145 0.000 1.398 146 H CA -0.060 55.703 56.048 -0.476 0.000 1.429 146 H CB 0.799 30.131 29.762 -0.717 0.000 1.611 146 H HN 0.686 nan 8.280 nan 0.000 0.606 147 S N 0.370 116.114 115.700 0.072 0.000 2.440 147 S HA -0.206 4.264 4.470 0.001 0.000 0.240 147 S C 1.693 176.367 174.600 0.123 0.000 1.014 147 S CA 1.240 59.490 58.200 0.083 0.000 0.980 147 S CB -0.447 62.766 63.200 0.022 0.000 0.775 147 S HN 0.642 nan 8.310 nan 0.000 0.499 148 R N 1.012 121.675 120.500 0.271 0.000 2.240 148 R HA 0.153 4.494 4.340 0.001 0.000 0.203 148 R C 1.971 178.346 176.300 0.125 0.000 1.011 148 R CA 1.191 57.403 56.100 0.185 0.000 1.007 148 R CB -0.071 30.336 30.300 0.178 0.000 0.911 148 R HN 0.664 nan 8.270 nan 0.000 0.468 149 E N -0.173 120.076 120.200 0.082 0.000 2.288 149 E HA 0.205 4.556 4.350 0.001 0.000 0.200 149 E C 0.312 176.865 176.600 -0.078 0.000 0.880 149 E CA 0.297 56.663 56.400 -0.056 0.000 0.971 149 E CB 0.786 30.410 29.700 -0.127 0.000 0.954 149 E HN 0.067 nan 8.360 nan 0.000 0.489 150 I N 1.499 122.068 120.570 -0.001 0.000 2.545 150 I HA 0.217 4.387 4.170 0.001 0.000 0.292 150 I C -0.841 175.327 176.117 0.085 0.000 1.040 150 I CA -0.803 60.520 61.300 0.039 0.000 1.068 150 I CB 2.189 40.249 38.000 0.100 0.000 1.251 150 I HN -0.021 nan 8.210 nan 0.000 0.424 151 S N 5.422 121.172 115.700 0.083 0.000 2.557 151 S HA 0.763 5.234 4.470 0.001 0.000 0.291 151 S C -0.730 173.931 174.600 0.101 0.000 1.116 151 S CA -0.715 57.539 58.200 0.090 0.000 0.992 151 S CB 1.775 65.016 63.200 0.069 0.000 1.028 151 S HN 0.489 nan 8.310 nan 0.000 0.484 152 V N -0.509 119.468 119.914 0.104 0.000 2.581 152 V HA 0.808 4.929 4.120 0.001 0.000 0.303 152 V C -1.158 174.986 176.094 0.084 0.000 1.041 152 V CA -0.514 61.846 62.300 0.100 0.000 0.907 152 V CB 1.533 33.413 31.823 0.096 0.000 0.994 152 V HN 0.964 nan 8.190 nan 0.000 0.442 153 D N 3.723 124.171 120.400 0.081 0.000 2.857 153 D HA 0.485 5.126 4.640 0.001 0.000 0.227 153 D C -2.954 173.383 176.300 0.062 0.000 1.192 153 D CA -0.993 53.047 54.000 0.067 0.000 0.857 153 D CB 2.967 43.806 40.800 0.066 0.000 1.645 153 D HN 0.382 nan 8.370 nan 0.000 0.482 154 P HA 0.204 nan 4.420 nan 0.000 0.286 154 P C 0.052 177.381 177.300 0.049 0.000 1.293 154 P CA 0.121 63.248 63.100 0.044 0.000 0.770 154 P CB 0.715 32.436 31.700 0.035 0.000 1.206 155 T N -5.573 109.010 114.554 0.047 0.000 2.572 155 T HA 0.263 4.613 4.350 0.001 0.000 0.274 155 T C -0.575 174.153 174.700 0.047 0.000 0.949 155 T CA -0.653 61.477 62.100 0.050 0.000 1.126 155 T CB -0.758 68.146 68.868 0.059 0.000 1.478 155 T HN 0.171 nan 8.240 nan 0.000 0.492 156 T N 2.146 116.730 114.554 0.051 0.000 2.328 156 T HA -0.037 4.313 4.350 0.001 0.000 0.214 156 T C 0.927 175.655 174.700 0.046 0.000 1.138 156 T CA 0.916 63.046 62.100 0.049 0.000 2.037 156 T CB -0.588 68.317 68.868 0.062 0.000 1.069 156 T HN 0.628 nan 8.240 nan 0.000 0.439 157 E N 2.111 122.332 120.200 0.035 0.000 2.442 157 E HA -0.055 4.296 4.350 0.001 0.000 0.195 157 E C 1.814 178.428 176.600 0.023 0.000 1.030 157 E CA -0.065 56.352 56.400 0.029 0.000 0.869 157 E CB 0.168 29.881 29.700 0.022 0.000 0.857 157 E HN 0.521 nan 8.360 nan 0.000 0.505 158 N N 1.716 120.429 118.700 0.023 0.000 2.030 158 N HA -0.111 4.630 4.740 0.001 0.000 0.194 158 N C 0.505 176.022 175.510 0.011 0.000 1.074 158 N CA 1.186 54.245 53.050 0.015 0.000 0.860 158 N CB -0.866 37.631 38.487 0.016 0.000 1.055 158 N HN 0.050 nan 8.380 nan 0.000 0.429 159 S N 1.797 117.508 115.700 0.018 0.000 4.263 159 S HA -0.212 4.259 4.470 0.001 0.000 0.508 159 S C -0.043 174.547 174.600 -0.017 0.000 1.062 159 S CA -0.100 58.104 58.200 0.006 0.000 0.854 159 S CB -0.557 62.672 63.200 0.048 0.000 0.878 159 S HN 0.417 nan 8.310 nan 0.000 0.448 160 D N 1.870 122.239 120.400 -0.052 0.000 2.520 160 D HA 0.025 4.665 4.640 0.001 0.000 0.243 160 D C 0.725 176.992 176.300 -0.055 0.000 1.160 160 D CA -0.001 53.964 54.000 -0.059 0.000 0.877 160 D CB 0.320 41.071 40.800 -0.081 0.000 1.150 160 D HN 0.465 nan 8.370 nan 0.000 0.494 161 D N 1.851 122.233 120.400 -0.029 0.000 2.357 161 D HA -0.148 4.492 4.640 0.001 0.000 0.216 161 D C 0.870 177.164 176.300 -0.009 0.000 0.973 161 D CA 1.274 55.270 54.000 -0.006 0.000 0.912 161 D CB -0.019 40.768 40.800 -0.021 0.000 0.900 161 D HN 0.409 nan 8.370 nan 0.000 0.501 162 S N -1.032 114.643 115.700 -0.043 0.000 2.902 162 S HA 0.088 4.558 4.470 0.001 0.000 0.250 162 S C 1.002 175.591 174.600 -0.018 0.000 1.046 162 S CA -0.609 57.591 58.200 -0.001 0.000 1.069 162 S CB -0.033 63.127 63.200 -0.067 0.000 0.967 162 S HN 0.267 nan 8.310 nan 0.000 0.530 163 E N 0.272 120.374 120.200 -0.164 0.000 2.418 163 E HA -0.081 4.270 4.350 0.001 0.000 0.197 163 E C 0.345 176.708 176.600 -0.395 0.000 1.026 163 E CA 0.666 56.879 56.400 -0.310 0.000 0.862 163 E CB -0.318 29.106 29.700 -0.460 0.000 0.799 163 E HN 0.692 nan 8.360 nan 0.000 0.518 164 Y N -0.786 119.494 120.300 -0.034 0.000 2.445 164 Y HA 0.269 4.819 4.550 0.000 0.000 0.247 164 Y C 0.157 175.991 175.900 -0.109 0.000 1.129 164 Y CA -1.287 56.718 58.100 -0.157 0.000 1.251 164 Y CB 0.147 38.327 38.460 -0.467 0.000 1.176 164 Y HN -0.008 nan 8.280 nan 0.000 0.522 165 F N 1.242 121.178 119.950 -0.025 0.000 2.563 165 F HA 0.189 4.717 4.527 0.001 0.000 0.363 165 F C 1.071 176.861 175.800 -0.017 0.000 1.123 165 F CA -0.271 57.721 58.000 -0.013 0.000 1.307 165 F CB 0.636 39.635 39.000 -0.001 0.000 1.115 165 F HN -0.195 nan 8.300 nan 0.000 0.592 166 S N 3.913 119.228 115.700 -0.641 0.000 2.564 166 S HA 0.067 4.537 4.470 0.001 0.000 0.278 166 S C 0.891 175.320 174.600 -0.284 0.000 1.333 166 S CA -0.273 57.703 58.200 -0.373 0.000 1.048 166 S CB 0.713 63.710 63.200 -0.338 0.000 0.900 166 S HN 0.789 nan 8.310 nan 0.000 0.505 167 Q N 3.313 122.926 119.800 -0.312 0.000 2.354 167 Q HA -0.027 4.313 4.340 0.001 0.000 0.203 167 Q C 0.384 176.126 176.000 -0.430 0.000 0.933 167 Q CA 1.054 56.633 55.803 -0.374 0.000 0.901 167 Q CB -0.303 28.103 28.738 -0.553 0.000 1.007 167 Q HN 0.895 nan 8.270 nan 0.000 0.495 168 Y N 1.494 121.790 120.300 -0.006 0.000 2.490 168 Y HA 0.220 4.770 4.550 0.001 0.000 0.281 168 Y C 1.043 176.950 175.900 0.012 0.000 1.174 168 Y CA -0.224 57.877 58.100 0.002 0.000 1.295 168 Y CB 0.201 38.656 38.460 -0.008 0.000 1.062 168 Y HN 0.014 nan 8.280 nan 0.000 0.522 169 S N 0.819 116.565 115.700 0.076 0.000 2.560 169 S HA -0.004 4.466 4.470 0.001 0.000 0.284 169 S C 1.562 176.266 174.600 0.174 0.000 1.327 169 S CA -0.436 57.845 58.200 0.135 0.000 1.055 169 S CB 0.712 63.983 63.200 0.119 0.000 0.868 169 S HN 0.519 nan 8.310 nan 0.000 0.506 170 R N 1.858 122.456 120.500 0.164 0.000 2.285 170 R HA 0.095 4.435 4.340 0.001 0.000 0.213 170 R C -0.443 175.623 176.300 -0.389 0.000 1.068 170 R CA 0.947 56.958 56.100 -0.149 0.000 1.004 170 R CB 0.018 30.146 30.300 -0.287 0.000 0.873 170 R HN 0.605 nan 8.270 nan 0.000 0.467 171 F N -0.758 119.325 119.950 0.222 0.000 2.661 171 F HA 0.369 4.896 4.527 0.001 0.000 0.347 171 F C -0.199 175.766 175.800 0.275 0.000 1.086 171 F CA -1.221 56.932 58.000 0.256 0.000 1.016 171 F CB 1.040 40.261 39.000 0.368 0.000 1.368 171 F HN -0.085 nan 8.300 nan 0.000 0.505 172 E N -0.096 120.317 120.200 0.355 0.000 2.383 172 E HA 0.615 4.965 4.350 0.001 0.000 0.275 172 E C -1.796 174.753 176.600 -0.086 0.000 0.918 172 E CA -0.789 55.661 56.400 0.083 0.000 0.764 172 E CB 2.495 32.230 29.700 0.059 0.000 1.252 172 E HN 0.506 nan 8.360 nan 0.000 0.449 173 I N 3.045 123.406 120.570 -0.348 0.000 2.336 173 I HA 0.158 4.329 4.170 0.001 0.000 0.292 173 I C 0.903 176.919 176.117 -0.167 0.000 0.991 173 I CA -0.584 60.529 61.300 -0.313 0.000 1.227 173 I CB 1.091 38.773 38.000 -0.530 0.000 1.366 173 I HN 0.571 nan 8.210 nan 0.000 0.466 174 L N 3.712 124.872 121.223 -0.105 0.000 2.121 174 L HA 0.220 4.561 4.340 0.001 0.000 0.200 174 L C 0.277 177.098 176.870 -0.081 0.000 1.077 174 L CA 0.904 55.696 54.840 -0.080 0.000 0.766 174 L CB -0.081 41.939 42.059 -0.065 0.000 0.931 174 L HN 0.617 nan 8.230 nan 0.000 0.452 175 D N -2.067 118.283 120.400 -0.083 0.000 2.623 175 D HA 0.478 5.118 4.640 0.001 0.000 0.241 175 D C -1.545 174.709 176.300 -0.077 0.000 1.241 175 D CA -0.252 53.706 54.000 -0.069 0.000 0.788 175 D CB 2.554 43.325 40.800 -0.048 0.000 1.413 175 D HN -0.259 nan 8.370 nan 0.000 0.429 176 V N 1.578 121.463 119.914 -0.048 0.000 2.623 176 V HA 0.732 4.852 4.120 0.001 0.000 0.304 176 V C -0.406 175.690 176.094 0.004 0.000 1.054 176 V CA -0.563 61.723 62.300 -0.024 0.000 0.882 176 V CB 1.696 33.539 31.823 0.033 0.000 1.002 176 V HN 0.788 nan 8.190 nan 0.000 0.424 177 T N 1.774 116.331 114.554 0.004 0.000 2.900 177 T HA 0.759 5.109 4.350 0.001 0.000 0.295 177 T C -1.113 173.596 174.700 0.015 0.000 1.044 177 T CA -0.916 61.190 62.100 0.010 0.000 0.995 177 T CB 2.240 71.109 68.868 0.001 0.000 1.072 177 T HN 0.583 nan 8.240 nan 0.000 0.473 178 Q N 1.327 121.138 119.800 0.018 0.000 2.321 178 Q HA 0.535 4.876 4.340 0.001 0.000 0.270 178 Q C -1.360 174.651 176.000 0.019 0.000 1.032 178 Q CA -0.957 54.856 55.803 0.016 0.000 0.784 178 Q CB 2.816 31.565 28.738 0.018 0.000 1.264 178 Q HN 0.602 nan 8.270 nan 0.000 0.448 179 K N 2.105 122.516 120.400 0.019 0.000 2.545 179 K HA 0.268 4.588 4.320 0.001 0.000 0.252 179 K C -0.872 175.748 176.600 0.033 0.000 0.948 179 K CA -0.930 55.372 56.287 0.025 0.000 0.827 179 K CB 1.628 34.142 32.500 0.022 0.000 1.128 179 K HN 0.438 nan 8.250 nan 0.000 0.429 180 K N 1.873 122.296 120.400 0.038 0.000 2.276 180 K HA 0.209 4.529 4.320 0.001 0.000 0.259 180 K C -0.284 176.350 176.600 0.057 0.000 1.001 180 K CA 0.089 56.405 56.287 0.050 0.000 0.927 180 K CB 0.460 32.991 32.500 0.052 0.000 0.969 180 K HN 0.368 nan 8.250 nan 0.000 0.490 181 N N -0.209 118.537 118.700 0.077 0.000 2.761 181 N HA 0.404 5.145 4.740 0.001 0.000 0.283 181 N C -1.424 174.145 175.510 0.097 0.000 1.377 181 N CA -0.939 52.160 53.050 0.082 0.000 0.791 181 N CB 1.980 40.527 38.487 0.099 0.000 1.540 181 N HN 0.613 nan 8.380 nan 0.000 0.539 182 S N 0.459 116.207 115.700 0.081 0.000 2.609 182 S HA 0.441 4.912 4.470 0.001 0.000 0.250 182 S C -1.534 173.088 174.600 0.036 0.000 1.112 182 S CA -0.529 57.719 58.200 0.081 0.000 1.102 182 S CB -0.062 63.167 63.200 0.048 0.000 1.124 182 S HN 0.243 nan 8.310 nan 0.000 0.460 183 V N 3.733 123.678 119.914 0.051 0.000 2.667 183 V HA 0.657 4.777 4.120 0.001 0.000 0.308 183 V C 0.250 176.218 176.094 -0.211 0.000 1.048 183 V CA -0.621 61.579 62.300 -0.167 0.000 0.928 183 V CB 2.082 33.676 31.823 -0.383 0.000 1.004 183 V HN 0.780 nan 8.190 nan 0.000 0.444 184 T N 3.568 117.931 114.554 -0.319 0.000 2.779 184 T HA 0.639 4.989 4.350 0.001 0.000 0.280 184 T C -1.099 173.394 174.700 -0.345 0.000 0.987 184 T CA -0.142 61.865 62.100 -0.156 0.000 0.966 184 T CB 0.574 69.398 68.868 -0.073 0.000 0.933 184 T HN 0.429 nan 8.240 nan 0.000 0.442 185 Y N 0.979 121.308 120.300 0.048 0.000 2.387 185 Y HA 0.297 4.847 4.550 0.001 0.000 0.336 185 Y C 1.921 177.814 175.900 -0.012 0.000 1.067 185 Y CA -1.150 56.943 58.100 -0.011 0.000 1.114 185 Y CB 1.243 39.655 38.460 -0.079 0.000 1.208 185 Y HN 0.732 nan 8.280 nan 0.000 0.458 186 S N -0.446 115.314 115.700 0.100 0.000 2.387 186 S HA -0.289 4.181 4.470 0.001 0.000 0.230 186 S C 1.964 176.598 174.600 0.057 0.000 1.035 186 S CA 1.497 59.730 58.200 0.055 0.000 1.014 186 S CB -1.294 61.925 63.200 0.032 0.000 0.836 186 S HN 0.942 nan 8.310 nan 0.000 0.466 187 C N 1.188 120.525 119.300 0.062 0.000 2.413 187 C HA 0.180 4.641 4.460 0.001 0.000 0.277 187 C C 1.258 176.260 174.990 0.020 0.000 1.265 187 C CA -0.842 58.182 59.018 0.009 0.000 1.752 187 C CB -1.960 25.742 27.740 -0.063 0.000 1.998 187 C HN 0.647 nan 8.230 nan 0.000 0.489 188 C N 0.779 120.128 119.300 0.081 0.000 2.364 188 C HA 0.467 4.927 4.460 0.001 0.000 0.324 188 C C -0.912 174.184 174.990 0.177 0.000 1.234 188 C CA -0.799 58.297 59.018 0.130 0.000 1.417 188 C CB 0.890 28.705 27.740 0.126 0.000 2.101 188 C HN 0.263 nan 8.230 nan 0.000 0.466 189 P HA -0.183 nan 4.420 nan 0.000 0.216 189 P C 0.613 177.928 177.300 0.024 0.000 1.167 189 P CA 1.637 64.771 63.100 0.057 0.000 0.914 189 P CB 0.207 31.930 31.700 0.038 0.000 0.793 190 E N -0.938 119.264 120.200 0.003 0.000 2.602 190 E HA 0.452 4.802 4.350 0.001 0.000 0.255 190 E C -0.055 176.476 176.600 -0.115 0.000 1.268 190 E CA -0.622 55.677 56.400 -0.169 0.000 1.007 190 E CB 0.479 29.895 29.700 -0.473 0.000 1.208 190 E HN -0.030 nan 8.360 nan 0.000 0.584 191 A N 0.611 123.304 122.820 -0.211 0.000 2.303 191 A HA 0.490 4.810 4.320 0.001 0.000 0.317 191 A C -1.355 176.107 177.584 -0.203 0.000 1.149 191 A CA -0.401 51.585 52.037 -0.085 0.000 0.822 191 A CB 0.215 19.182 19.000 -0.054 0.000 1.131 191 A HN 0.497 nan 8.150 nan 0.000 0.493 192 Y N 1.211 121.645 120.300 0.222 0.000 2.376 192 Y HA 0.288 4.838 4.550 0.001 0.000 0.326 192 Y C 0.411 176.469 175.900 0.263 0.000 0.970 192 Y CA -0.393 57.866 58.100 0.266 0.000 1.248 192 Y CB 1.202 39.838 38.460 0.293 0.000 1.117 192 Y HN 0.738 nan 8.280 nan 0.000 0.476 193 E N 2.583 122.954 120.200 0.285 0.000 2.404 193 E HA 0.255 4.606 4.350 0.001 0.000 0.261 193 E C -0.894 175.863 176.600 0.262 0.000 1.074 193 E CA 0.113 56.648 56.400 0.225 0.000 0.917 193 E CB 0.670 30.459 29.700 0.149 0.000 0.965 193 E HN 0.693 nan 8.360 nan 0.000 0.433 194 D N -1.504 119.017 120.400 0.202 0.000 2.663 194 D HA 0.265 4.906 4.640 0.001 0.000 0.233 194 D C -1.523 174.824 176.300 0.078 0.000 1.240 194 D CA -0.724 53.357 54.000 0.136 0.000 0.774 194 D CB 0.791 41.710 40.800 0.198 0.000 1.443 194 D HN 0.132 nan 8.370 nan 0.000 0.441 195 V N 0.730 120.654 119.914 0.018 0.000 2.394 195 V HA 0.404 4.524 4.120 0.001 0.000 0.282 195 V C -0.068 176.020 176.094 -0.010 0.000 1.031 195 V CA -0.568 61.740 62.300 0.013 0.000 0.881 195 V CB 1.238 33.063 31.823 0.004 0.000 0.982 195 V HN 0.643 nan 8.190 nan 0.000 0.451 196 E N 4.029 124.236 120.200 0.012 0.000 2.134 196 E HA 0.533 4.884 4.350 0.001 0.000 0.278 196 E C -1.492 175.102 176.600 -0.009 0.000 0.959 196 E CA -0.460 55.944 56.400 0.006 0.000 0.783 196 E CB 1.755 31.476 29.700 0.035 0.000 1.095 196 E HN 0.489 nan 8.360 nan 0.000 0.399 197 V N 3.720 123.613 119.914 -0.034 0.000 2.384 197 V HA 0.257 4.377 4.120 0.001 0.000 0.287 197 V C -0.299 175.778 176.094 -0.029 0.000 1.020 197 V CA -0.684 61.602 62.300 -0.023 0.000 0.850 197 V CB 1.689 33.492 31.823 -0.032 0.000 0.987 197 V HN 0.624 nan 8.190 nan 0.000 0.436 198 S N 5.359 121.046 115.700 -0.021 0.000 2.422 198 S HA 0.534 5.004 4.470 0.001 0.000 0.308 198 S C -0.466 174.085 174.600 -0.082 0.000 1.097 198 S CA -0.343 57.831 58.200 -0.042 0.000 1.099 198 S CB 1.052 64.238 63.200 -0.023 0.000 0.976 198 S HN 0.578 nan 8.310 nan 0.000 0.471 199 L N 4.915 126.050 121.223 -0.146 0.000 2.272 199 L HA 0.490 4.831 4.340 0.001 0.000 0.284 199 L C -0.386 176.458 176.870 -0.043 0.000 1.045 199 L CA -0.319 54.357 54.840 -0.273 0.000 0.842 199 L CB 0.239 41.909 42.059 -0.647 0.000 1.224 199 L HN 0.511 nan 8.230 nan 0.000 0.430 200 N N 5.054 123.729 118.700 -0.041 0.000 2.439 200 N HA 0.512 5.253 4.740 0.001 0.000 0.249 200 N C -1.062 174.480 175.510 0.054 0.000 1.003 200 N CA -0.293 52.762 53.050 0.009 0.000 0.942 200 N CB 0.335 38.796 38.487 -0.044 0.000 1.115 200 N HN 0.408 nan 8.380 nan 0.000 0.505 201 F N 1.034 120.875 119.950 -0.180 0.000 2.726 201 F HA 0.755 5.282 4.527 0.001 0.000 0.324 201 F C -0.824 174.942 175.800 -0.056 0.000 1.140 201 F CA -1.342 56.562 58.000 -0.159 0.000 0.964 201 F CB 1.062 39.932 39.000 -0.218 0.000 1.399 201 F HN 0.457 nan 8.300 nan 0.000 0.491 202 R N 0.690 121.104 120.500 -0.142 0.000 2.712 202 R HA 0.426 4.767 4.340 0.001 0.000 0.272 202 R C -1.686 174.711 176.300 0.161 0.000 1.032 202 R CA -1.172 54.828 56.100 -0.168 0.000 0.874 202 R CB 1.813 32.038 30.300 -0.126 0.000 1.256 202 R HN 0.883 nan 8.270 nan 0.000 0.468 203 K N 1.662 122.145 120.400 0.140 0.000 2.276 203 K HA 0.111 4.432 4.320 0.001 0.000 0.259 203 K C -0.642 175.932 176.600 -0.043 0.000 1.001 203 K CA -0.221 56.070 56.287 0.006 0.000 0.927 203 K CB 0.686 33.130 32.500 -0.092 0.000 0.969 203 K HN 0.513 nan 8.250 nan 0.000 0.490 204 K N 1.862 122.197 120.400 -0.108 0.000 2.378 204 K HA 0.057 4.378 4.320 0.001 0.000 0.288 204 K C 0.382 176.946 176.600 -0.059 0.000 1.057 204 K CA -0.276 55.977 56.287 -0.056 0.000 0.971 204 K CB 0.816 33.282 32.500 -0.057 0.000 0.975 204 K HN 0.747 nan 8.250 nan 0.000 0.475 205 G N 0.000 108.777 108.800 -0.038 0.000 5.446 205 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 205 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 205 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925