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_J 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 0.000 176.860 176.870 -0.016 0.000 1.165 1 L CA 0.000 54.846 54.840 0.010 0.000 0.813 1 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 2 D N -0.712 119.656 120.400 -0.052 0.000 2.487 2 D HA 0.428 5.068 4.640 -0.000 0.000 0.262 2 D C 0.718 176.944 176.300 -0.123 0.000 1.130 2 D CA -0.659 53.304 54.000 -0.062 0.000 1.038 2 D CB 1.003 41.776 40.800 -0.044 0.000 1.142 2 D HN 0.437 nan 8.370 nan 0.000 0.575 3 R N -0.434 120.002 120.500 -0.107 0.000 2.096 3 R HA -0.140 4.200 4.340 -0.000 0.000 0.240 3 R C 2.077 178.298 176.300 -0.132 0.000 1.139 3 R CA 1.987 58.004 56.100 -0.137 0.000 0.952 3 R CB -0.590 29.661 30.300 -0.083 0.000 0.854 3 R HN 0.618 nan 8.270 nan 0.000 0.436 4 A N 1.095 123.862 122.820 -0.089 0.000 1.902 4 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 4 A C 1.566 179.119 177.584 -0.052 0.000 1.181 4 A CA 1.815 53.812 52.037 -0.066 0.000 0.623 4 A CB -0.372 18.589 19.000 -0.064 0.000 0.818 4 A HN 0.228 nan 8.150 nan 0.000 0.443 5 D N 0.024 120.379 120.400 -0.074 0.000 2.117 5 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 5 D C 1.858 178.126 176.300 -0.053 0.000 0.982 5 D CA 1.150 55.127 54.000 -0.037 0.000 0.828 5 D CB -0.342 40.425 40.800 -0.056 0.000 0.967 5 D HN 0.526 nan 8.370 nan 0.000 0.464 6 I N 0.484 120.927 120.570 -0.211 0.000 2.226 6 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 6 I C 2.368 178.345 176.117 -0.233 0.000 1.100 6 I CA 0.747 61.818 61.300 -0.381 0.000 1.374 6 I CB -0.097 37.402 38.000 -0.835 0.000 1.057 6 I HN -0.051 nan 8.210 nan 0.000 0.413 7 L N -0.919 120.212 121.223 -0.154 0.000 2.109 7 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 7 L C 2.586 179.456 176.870 0.000 0.000 1.086 7 L CA 1.140 55.933 54.840 -0.077 0.000 0.760 7 L CB -0.659 41.366 42.059 -0.057 0.000 0.910 7 L HN 0.229 nan 8.230 nan 0.000 0.437 8 Y N 1.349 121.597 120.300 -0.087 0.000 2.114 8 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 8 Y C 2.482 178.355 175.900 -0.044 0.000 1.143 8 Y CA 1.769 59.836 58.100 -0.056 0.000 1.135 8 Y CB -0.269 38.158 38.460 -0.054 0.000 0.980 8 Y HN 0.215 nan 8.280 nan 0.000 0.499 9 N N 0.634 119.313 118.700 -0.035 0.000 2.104 9 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 9 N C 2.024 177.467 175.510 -0.111 0.000 1.024 9 N CA 2.048 55.035 53.050 -0.104 0.000 0.853 9 N CB -0.597 37.888 38.487 -0.003 0.000 1.008 9 N HN 0.466 nan 8.380 nan 0.000 0.424 10 I N 0.760 121.289 120.570 -0.068 0.000 2.179 10 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 10 I C 2.645 178.730 176.117 -0.054 0.000 1.088 10 I CA 0.907 62.189 61.300 -0.030 0.000 1.357 10 I CB -0.145 37.850 38.000 -0.007 0.000 1.051 10 I HN 0.107 nan 8.210 nan 0.000 0.409 11 R N 0.412 120.861 120.500 -0.086 0.000 2.081 11 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 11 R C 2.299 178.520 176.300 -0.132 0.000 1.131 11 R CA 1.349 57.395 56.100 -0.089 0.000 0.960 11 R CB 0.007 30.259 30.300 -0.079 0.000 0.856 11 R HN 0.328 nan 8.270 nan 0.000 0.436 12 Q N -0.789 118.866 119.800 -0.242 0.000 2.245 12 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 12 Q C 1.569 177.483 176.000 -0.143 0.000 0.955 12 Q CA 1.883 57.530 55.803 -0.261 0.000 0.870 12 Q CB 0.580 29.029 28.738 -0.482 0.000 0.945 12 Q HN 0.551 nan 8.270 nan 0.000 0.461 13 T N -4.768 109.725 114.554 -0.102 0.000 3.004 13 T HA 0.193 4.543 4.350 -0.000 0.000 0.266 13 T C 0.845 175.538 174.700 -0.012 0.000 0.986 13 T CA -0.127 61.944 62.100 -0.049 0.000 0.902 13 T CB 0.396 69.243 68.868 -0.035 0.000 1.118 13 T HN -0.047 nan 8.240 nan 0.000 0.522 14 S N 1.697 117.395 115.700 -0.004 0.000 2.576 14 S HA 0.390 4.860 4.470 -0.000 0.000 0.276 14 S C -0.104 174.520 174.600 0.040 0.000 1.339 14 S CA -0.569 57.653 58.200 0.036 0.000 1.039 14 S CB 0.114 63.346 63.200 0.054 0.000 0.902 14 S HN 0.265 nan 8.310 nan 0.000 0.516 15 R N 4.443 124.982 120.500 0.065 0.000 2.396 15 R HA 0.267 4.607 4.340 -0.000 0.000 0.292 15 R C -2.253 174.122 176.300 0.126 0.000 1.240 15 R CA -2.098 54.042 56.100 0.066 0.000 1.270 15 R CB 0.746 31.070 30.300 0.039 0.000 1.108 15 R HN 0.486 nan 8.270 nan 0.000 0.573 16 P HA -0.131 nan 4.420 nan 0.000 0.220 16 P C 0.674 178.121 177.300 0.246 0.000 1.148 16 P CA 1.060 64.264 63.100 0.172 0.000 0.803 16 P CB 0.294 32.042 31.700 0.081 0.000 0.782 17 D N -1.047 119.465 120.400 0.186 0.000 2.355 17 D HA -0.022 4.618 4.640 -0.000 0.000 0.218 17 D C 0.131 176.564 176.300 0.223 0.000 1.004 17 D CA 0.396 54.513 54.000 0.195 0.000 0.880 17 D CB -0.094 40.769 40.800 0.105 0.000 0.911 17 D HN 0.031 nan 8.370 nan 0.000 0.528 18 V N 2.382 122.394 119.914 0.163 0.000 2.334 18 V HA 0.202 4.322 4.120 -0.000 0.000 0.281 18 V C 0.450 176.295 176.094 -0.416 0.000 1.016 18 V CA -1.089 61.187 62.300 -0.040 0.000 0.832 18 V CB 1.588 33.383 31.823 -0.047 0.000 0.999 18 V HN 0.120 nan 8.190 nan 0.000 0.439 19 I N 8.374 128.557 120.570 -0.646 0.000 2.741 19 I HA 0.133 4.303 4.170 -0.000 0.000 0.288 19 I C -1.384 174.220 176.117 -0.856 0.000 1.192 19 I CA -1.015 59.475 61.300 -1.350 0.000 1.426 19 I CB 1.245 38.702 38.000 -0.905 0.000 1.367 19 I HN 0.481 nan 8.210 nan 0.000 0.563 20 P HA 0.068 nan 4.420 nan 0.000 0.220 20 P C -0.200 176.920 177.300 -0.301 0.000 1.806 20 P CA -0.212 62.649 63.100 -0.399 0.000 0.976 20 P CB -0.376 31.191 31.700 -0.222 0.000 1.952 21 T N 1.739 116.113 114.554 -0.301 0.000 2.916 21 T HA 0.077 4.427 4.350 -0.000 0.000 0.303 21 T C 0.111 174.740 174.700 -0.118 0.000 1.025 21 T CA 0.687 62.669 62.100 -0.196 0.000 1.142 21 T CB 0.113 68.872 68.868 -0.182 0.000 0.947 21 T HN 0.148 nan 8.240 nan 0.000 0.544 22 Q N 4.237 123.988 119.800 -0.080 0.000 2.401 22 Q HA 0.459 4.799 4.340 -0.000 0.000 0.260 22 Q C -0.146 175.831 176.000 -0.037 0.000 1.034 22 Q CA -0.339 55.434 55.803 -0.050 0.000 0.737 22 Q CB 0.344 29.061 28.738 -0.035 0.000 1.227 22 Q HN 0.721 nan 8.270 nan 0.000 0.488 23 R N 1.442 121.921 120.500 -0.034 0.000 4.177 23 R HA -0.135 4.205 4.340 -0.000 0.000 0.267 23 R C -0.689 175.597 176.300 -0.024 0.000 0.241 23 R CA 0.395 56.480 56.100 -0.024 0.000 0.926 23 R CB -1.213 29.077 30.300 -0.017 0.000 1.142 23 R HN 0.544 nan 8.270 nan 0.000 0.487 24 D N 1.668 122.059 120.400 -0.014 0.000 2.338 24 D HA 0.023 4.662 4.640 -0.000 0.000 0.239 24 D C 0.806 177.102 176.300 -0.007 0.000 1.095 24 D CA 0.648 54.643 54.000 -0.008 0.000 0.888 24 D CB -0.197 40.601 40.800 -0.002 0.000 0.899 24 D HN 0.174 nan 8.370 nan 0.000 0.525 25 R N 1.031 121.522 120.500 -0.015 0.000 2.486 25 R HA 0.443 4.783 4.340 -0.000 0.000 0.286 25 R C -2.693 173.594 176.300 -0.022 0.000 0.999 25 R CA -1.494 54.599 56.100 -0.011 0.000 0.993 25 R CB 1.172 31.467 30.300 -0.008 0.000 1.084 25 R HN -0.214 nan 8.270 nan 0.000 0.487 26 P HA 0.034 nan 4.420 nan 0.000 0.275 26 P C -0.637 176.651 177.300 -0.020 0.000 1.228 26 P CA -0.420 62.671 63.100 -0.015 0.000 0.786 26 P CB 0.967 32.678 31.700 0.018 0.000 0.927 27 V N 2.227 122.111 119.914 -0.050 0.000 2.439 27 V HA 0.203 4.323 4.120 -0.000 0.000 0.271 27 V C 1.058 177.193 176.094 0.068 0.000 1.040 27 V CA -0.191 62.100 62.300 -0.016 0.000 1.002 27 V CB -0.043 31.718 31.823 -0.105 0.000 1.000 27 V HN 0.686 nan 8.190 nan 0.000 0.477 28 A N 6.255 129.136 122.820 0.102 0.000 2.457 28 A HA 0.522 4.841 4.320 -0.000 0.000 0.298 28 A C -0.212 177.491 177.584 0.198 0.000 1.288 28 A CA -0.200 51.912 52.037 0.124 0.000 0.956 28 A CB -0.071 18.988 19.000 0.099 0.000 1.135 28 A HN 0.649 nan 8.150 nan 0.000 0.535 29 V N 3.822 123.852 119.914 0.194 0.000 2.370 29 V HA 0.430 4.550 4.120 -0.000 0.000 0.279 29 V C 0.539 176.752 176.094 0.198 0.000 1.029 29 V CA -0.163 62.286 62.300 0.248 0.000 0.870 29 V CB 1.410 33.347 31.823 0.191 0.000 0.984 29 V HN 0.972 nan 8.190 nan 0.000 0.451 30 S N 4.862 120.691 115.700 0.214 0.000 2.489 30 S HA 0.820 5.290 4.470 -0.000 0.000 0.291 30 S C -0.794 173.902 174.600 0.160 0.000 1.151 30 S CA -0.653 57.641 58.200 0.156 0.000 1.082 30 S CB 1.748 65.023 63.200 0.126 0.000 1.019 30 S HN 0.405 nan 8.310 nan 0.000 0.492 31 V N 2.297 122.283 119.914 0.121 0.000 2.588 31 V HA 0.844 4.964 4.120 -0.000 0.000 0.304 31 V C -0.321 175.815 176.094 0.071 0.000 1.042 31 V CA -0.537 61.827 62.300 0.107 0.000 0.877 31 V CB 1.634 33.516 31.823 0.098 0.000 0.996 31 V HN 1.077 nan 8.190 nan 0.000 0.425 32 S N 5.597 121.334 115.700 0.061 0.000 2.603 32 S HA 0.652 5.122 4.470 -0.000 0.000 0.274 32 S C -1.360 173.242 174.600 0.003 0.000 1.168 32 S CA -0.628 57.591 58.200 0.032 0.000 0.963 32 S CB 1.073 64.306 63.200 0.055 0.000 1.078 32 S HN 0.594 nan 8.310 nan 0.000 0.477 33 L N 4.846 126.012 121.223 -0.095 0.000 2.275 33 L HA 0.566 4.906 4.340 -0.000 0.000 0.288 33 L C -0.029 176.667 176.870 -0.291 0.000 1.046 33 L CA -0.713 53.972 54.840 -0.259 0.000 0.805 33 L CB 1.215 42.881 42.059 -0.654 0.000 1.193 33 L HN 0.566 nan 8.230 nan 0.000 0.426 34 K N 4.525 124.808 120.400 -0.194 0.000 2.293 34 K HA 0.421 4.741 4.320 -0.000 0.000 0.267 34 K C -0.889 175.567 176.600 -0.239 0.000 1.010 34 K CA -0.530 55.684 56.287 -0.123 0.000 0.875 34 K CB 1.494 33.968 32.500 -0.042 0.000 1.106 34 K HN 0.206 nan 8.250 nan 0.000 0.450 35 F N 2.895 122.870 119.950 0.040 0.000 2.427 35 F HA 0.095 4.622 4.527 -0.000 0.000 0.352 35 F C 1.682 177.578 175.800 0.160 0.000 1.100 35 F CA -0.445 57.615 58.000 0.100 0.000 1.191 35 F CB 0.512 39.529 39.000 0.028 0.000 1.128 35 F HN 0.368 nan 8.300 nan 0.000 0.533 36 I N 1.061 121.776 120.570 0.242 0.000 3.039 36 I HA 0.098 4.268 4.170 -0.000 0.000 0.270 36 I C 0.538 176.665 176.117 0.017 0.000 1.150 36 I CA 0.740 62.065 61.300 0.042 0.000 1.448 36 I CB -0.601 37.301 38.000 -0.163 0.000 1.197 36 I HN 0.477 nan 8.210 nan 0.000 0.450 37 N N 0.116 118.929 118.700 0.188 0.000 2.484 37 N HA 0.483 5.223 4.740 -0.000 0.000 0.269 37 N C -1.516 174.161 175.510 0.279 0.000 1.237 37 N CA -0.360 52.724 53.050 0.058 0.000 0.838 37 N CB 3.103 41.581 38.487 -0.015 0.000 1.593 37 N HN -0.152 nan 8.380 nan 0.000 0.485 38 I N 2.881 123.594 120.570 0.239 0.000 2.439 38 I HA 0.293 4.463 4.170 -0.000 0.000 0.283 38 I C 0.940 177.127 176.117 0.117 0.000 1.023 38 I CA -0.282 61.058 61.300 0.066 0.000 1.100 38 I CB 1.845 39.739 38.000 -0.176 0.000 1.238 38 I HN 0.427 nan 8.210 nan 0.000 0.445 39 L N 4.178 125.448 121.223 0.078 0.000 2.425 39 L HA 0.347 4.687 4.340 -0.000 0.000 0.215 39 L C 0.477 177.441 176.870 0.157 0.000 1.065 39 L CA 0.499 55.417 54.840 0.131 0.000 0.842 39 L CB 0.383 42.497 42.059 0.091 0.000 1.033 39 L HN 0.570 nan 8.230 nan 0.000 0.474 40 E N -0.488 119.763 120.200 0.086 0.000 2.354 40 E HA 0.513 4.863 4.350 -0.000 0.000 0.283 40 E C -1.726 174.891 176.600 0.027 0.000 0.938 40 E CA -0.356 56.108 56.400 0.107 0.000 0.777 40 E CB 2.583 32.336 29.700 0.088 0.000 1.222 40 E HN -0.255 nan 8.360 nan 0.000 0.423 41 V N 3.658 123.626 119.914 0.090 0.000 2.841 41 V HA 0.584 4.704 4.120 -0.000 0.000 0.310 41 V C -1.096 175.072 176.094 0.122 0.000 1.090 41 V CA -0.892 61.447 62.300 0.065 0.000 0.930 41 V CB 2.270 34.101 31.823 0.013 0.000 1.014 41 V HN 0.690 nan 8.190 nan 0.000 0.425 42 N N 2.171 120.929 118.700 0.098 0.000 2.558 42 N HA 0.244 4.984 4.740 -0.000 0.000 0.285 42 N C 0.390 175.945 175.510 0.076 0.000 1.112 42 N CA -0.331 52.771 53.050 0.086 0.000 0.857 42 N CB 2.275 40.803 38.487 0.068 0.000 1.376 42 N HN 0.854 nan 8.380 nan 0.000 0.526 43 E N 2.998 123.241 120.200 0.073 0.000 2.208 43 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 43 E C 1.164 177.788 176.600 0.040 0.000 0.988 43 E CA 0.783 57.214 56.400 0.052 0.000 0.828 43 E CB 0.298 30.024 29.700 0.044 0.000 0.763 43 E HN 0.680 nan 8.360 nan 0.000 0.478 44 I N 0.493 121.088 120.570 0.042 0.000 2.193 44 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 44 I C 2.533 178.670 176.117 0.034 0.000 1.084 44 I CA 1.642 62.962 61.300 0.034 0.000 1.365 44 I CB -0.189 37.831 38.000 0.032 0.000 1.064 44 I HN 0.216 nan 8.210 nan 0.000 0.410 45 T N -2.704 111.874 114.554 0.040 0.000 3.100 45 T HA 0.062 4.412 4.350 -0.000 0.000 0.253 45 T C 0.791 175.518 174.700 0.045 0.000 1.118 45 T CA -0.116 62.007 62.100 0.039 0.000 1.058 45 T CB -0.271 68.620 68.868 0.038 0.000 0.953 45 T HN 0.264 nan 8.240 nan 0.000 0.515 46 N N 2.176 120.906 118.700 0.050 0.000 2.714 46 N HA -0.128 4.611 4.740 -0.000 0.000 0.253 46 N C -0.959 174.594 175.510 0.072 0.000 1.024 46 N CA 0.847 53.933 53.050 0.059 0.000 0.726 46 N CB -1.101 37.416 38.487 0.051 0.000 0.908 46 N HN 0.765 nan 8.380 nan 0.000 0.542 47 E N -0.671 119.573 120.200 0.073 0.000 2.266 47 E HA 0.682 5.032 4.350 -0.000 0.000 0.268 47 E C -0.769 175.879 176.600 0.080 0.000 0.879 47 E CA -0.793 55.654 56.400 0.078 0.000 0.762 47 E CB 2.834 32.568 29.700 0.057 0.000 1.199 47 E HN -0.021 nan 8.360 nan 0.000 0.422 48 V N 1.913 121.885 119.914 0.097 0.000 2.841 48 V HA 0.333 4.453 4.120 -0.000 0.000 0.310 48 V C -1.551 174.605 176.094 0.104 0.000 1.090 48 V CA -0.608 61.732 62.300 0.067 0.000 0.930 48 V CB 2.340 34.185 31.823 0.037 0.000 1.014 48 V HN 0.669 nan 8.190 nan 0.000 0.425 49 D N 3.221 123.654 120.400 0.054 0.000 2.502 49 D HA 0.695 5.335 4.640 -0.000 0.000 0.249 49 D C -1.454 174.909 176.300 0.105 0.000 1.092 49 D CA -0.032 54.018 54.000 0.084 0.000 0.839 49 D CB 2.105 42.935 40.800 0.051 0.000 1.264 49 D HN 0.296 nan 8.370 nan 0.000 0.511 50 V N 3.116 123.160 119.914 0.217 0.000 3.012 50 V HA 0.420 4.540 4.120 -0.000 0.000 0.307 50 V C -0.671 175.649 176.094 0.376 0.000 1.166 50 V CA -0.759 61.726 62.300 0.308 0.000 0.974 50 V CB 2.474 34.544 31.823 0.411 0.000 1.040 50 V HN 0.414 nan 8.190 nan 0.000 0.428 51 V N 5.338 125.457 119.914 0.341 0.000 2.448 51 V HA 0.725 4.845 4.120 -0.000 0.000 0.295 51 V C -0.788 175.500 176.094 0.322 0.000 1.025 51 V CA -0.512 61.915 62.300 0.211 0.000 0.859 51 V CB 1.295 33.181 31.823 0.105 0.000 0.988 51 V HN 0.783 nan 8.190 nan 0.000 0.431 52 F N 1.798 121.803 119.950 0.091 0.000 2.631 52 F HA 0.781 5.308 4.527 -0.000 0.000 0.308 52 F C -1.551 174.299 175.800 0.084 0.000 1.097 52 F CA -1.538 56.421 58.000 -0.068 0.000 0.952 52 F CB 1.160 39.961 39.000 -0.331 0.000 1.307 52 F HN 0.322 nan 8.300 nan 0.000 0.450 53 W N 2.575 123.838 121.300 -0.062 0.000 2.322 53 W HA 0.416 5.076 4.660 -0.000 0.000 0.307 53 W C -0.112 176.395 176.519 -0.021 0.000 1.220 53 W CA -0.818 56.441 57.345 -0.144 0.000 1.210 53 W CB 1.038 30.374 29.460 -0.207 0.000 1.223 53 W HN 0.712 nan 8.180 nan 0.000 0.511 54 Q N 2.957 122.854 119.800 0.161 0.000 2.569 54 Q HA 0.099 4.439 4.340 -0.000 0.000 0.226 54 Q C -0.059 175.965 176.000 0.039 0.000 1.136 54 Q CA -0.257 55.647 55.803 0.168 0.000 0.947 54 Q CB 0.467 29.336 28.738 0.218 0.000 1.218 54 Q HN 0.448 nan 8.270 nan 0.000 0.547 55 Q N 2.354 122.194 119.800 0.066 0.000 2.276 55 Q HA 0.095 4.435 4.340 -0.000 0.000 0.267 55 Q C -1.047 175.011 176.000 0.096 0.000 1.135 55 Q CA 0.497 56.329 55.803 0.048 0.000 0.910 55 Q CB 0.547 29.327 28.738 0.070 0.000 1.271 55 Q HN 0.443 nan 8.270 nan 0.000 0.417 56 T N 2.999 117.635 114.554 0.137 0.000 2.807 56 T HA 0.449 4.799 4.350 -0.000 0.000 0.279 56 T C -0.582 174.319 174.700 0.335 0.000 0.993 56 T CA -0.503 61.767 62.100 0.284 0.000 0.970 56 T CB 1.828 70.935 68.868 0.398 0.000 0.950 56 T HN 0.362 nan 8.240 nan 0.000 0.441 57 T N 3.226 118.000 114.554 0.365 0.000 2.912 57 T HA 0.730 5.080 4.350 -0.000 0.000 0.299 57 T C -1.672 173.286 174.700 0.430 0.000 1.052 57 T CA -0.710 61.522 62.100 0.220 0.000 0.996 57 T CB 0.913 69.846 68.868 0.107 0.000 1.070 57 T HN 0.774 nan 8.240 nan 0.000 0.465 58 W N 1.005 122.372 121.300 0.112 0.000 2.881 58 W HA 0.764 5.424 4.660 -0.000 0.000 0.380 58 W C -1.687 174.894 176.519 0.103 0.000 1.170 58 W CA -0.846 56.574 57.345 0.125 0.000 1.171 58 W CB 0.565 30.149 29.460 0.208 0.000 1.464 58 W HN 0.485 nan 8.180 nan 0.000 0.574 59 S N 1.283 117.158 115.700 0.291 0.000 2.473 59 S HA 0.400 4.870 4.470 -0.000 0.000 0.307 59 S C -1.757 172.996 174.600 0.256 0.000 1.094 59 S CA -0.386 57.892 58.200 0.129 0.000 1.070 59 S CB 0.958 64.212 63.200 0.090 0.000 1.019 59 S HN 0.426 nan 8.310 nan 0.000 0.480 60 D N 2.220 122.709 120.400 0.148 0.000 2.358 60 D HA 0.236 4.876 4.640 -0.000 0.000 0.253 60 D C 0.808 177.149 176.300 0.068 0.000 1.288 60 D CA -0.431 53.663 54.000 0.157 0.000 0.950 60 D CB 0.669 41.636 40.800 0.278 0.000 1.197 60 D HN 0.438 nan 8.370 nan 0.000 0.550 61 R N 0.967 121.487 120.500 0.033 0.000 2.193 61 R HA -0.101 4.238 4.340 -0.000 0.000 0.229 61 R C 1.666 177.982 176.300 0.027 0.000 1.110 61 R CA 1.713 57.819 56.100 0.010 0.000 0.988 61 R CB 0.147 30.445 30.300 -0.004 0.000 0.871 61 R HN 0.456 nan 8.270 nan 0.000 0.458 62 T N -2.238 112.341 114.554 0.042 0.000 3.072 62 T HA -0.000 4.350 4.350 -0.000 0.000 0.266 62 T C 1.688 176.438 174.700 0.084 0.000 1.127 62 T CA 0.536 62.666 62.100 0.050 0.000 1.107 62 T CB -0.020 68.871 68.868 0.038 0.000 0.910 62 T HN 0.184 nan 8.240 nan 0.000 0.513 63 L N 0.642 121.930 121.223 0.108 0.000 2.509 63 L HA 0.424 4.764 4.340 -0.000 0.000 0.222 63 L C 1.749 178.773 176.870 0.255 0.000 1.123 63 L CA -0.315 54.628 54.840 0.171 0.000 0.856 63 L CB -0.595 41.567 42.059 0.171 0.000 0.985 63 L HN 0.291 nan 8.230 nan 0.000 0.456 64 A N 0.679 123.576 122.820 0.128 0.000 2.466 64 A HA 0.241 4.561 4.320 -0.000 0.000 0.238 64 A C -0.736 176.975 177.584 0.213 0.000 1.074 64 A CA 0.001 52.059 52.037 0.034 0.000 0.774 64 A CB -0.100 18.861 19.000 -0.065 0.000 1.015 64 A HN 0.409 nan 8.150 nan 0.000 0.498 65 W N 0.530 121.831 121.300 0.002 0.000 3.062 65 W HA 0.561 5.221 4.660 -0.000 0.000 0.336 65 W C -0.777 175.745 176.519 0.005 0.000 1.224 65 W CA -1.095 56.254 57.345 0.007 0.000 1.159 65 W CB 0.723 30.191 29.460 0.013 0.000 1.454 65 W HN 0.677 nan 8.180 nan 0.000 0.569 66 N N 1.195 120.017 118.700 0.203 0.000 2.416 66 N HA 0.168 4.908 4.740 -0.000 0.000 0.265 66 N C 0.714 176.338 175.510 0.189 0.000 1.195 66 N CA 0.265 53.376 53.050 0.101 0.000 0.943 66 N CB 0.793 39.346 38.487 0.109 0.000 1.115 66 N HN 0.573 nan 8.380 nan 0.000 0.481 67 S N 1.596 117.306 115.700 0.018 0.000 2.685 67 S HA 0.004 4.474 4.470 -0.000 0.000 0.240 67 S C 1.564 176.196 174.600 0.052 0.000 0.967 67 S CA -0.287 57.963 58.200 0.084 0.000 1.009 67 S CB 0.137 63.294 63.200 -0.072 0.000 0.776 67 S HN 0.532 nan 8.310 nan 0.000 0.467 68 S N 1.792 117.521 115.700 0.049 0.000 2.343 68 S HA -0.116 4.354 4.470 -0.000 0.000 0.219 68 S C 0.753 175.277 174.600 -0.126 0.000 1.033 68 S CA 0.997 59.176 58.200 -0.035 0.000 1.014 68 S CB -0.426 62.783 63.200 0.015 0.000 0.915 68 S HN 0.827 nan 8.310 nan 0.000 0.435 69 H N 0.421 119.532 119.070 0.068 0.000 2.429 69 H HA 0.581 5.137 4.556 -0.000 0.000 0.237 69 H C -1.000 174.372 175.328 0.074 0.000 1.378 69 H CA -0.277 55.806 56.048 0.057 0.000 1.170 69 H CB 0.607 30.392 29.762 0.040 0.000 1.671 69 H HN 0.182 nan 8.280 nan 0.000 0.541 70 S N 0.974 116.779 115.700 0.174 0.000 2.570 70 S HA 0.319 4.789 4.470 -0.000 0.000 0.270 70 S C -2.763 171.962 174.600 0.208 0.000 1.149 70 S CA -1.373 56.942 58.200 0.192 0.000 0.837 70 S CB 2.034 65.405 63.200 0.286 0.000 1.124 70 S HN 0.165 nan 8.310 nan 0.000 0.465 71 P HA 0.168 nan 4.420 nan 0.000 0.268 71 P C -0.032 177.482 177.300 0.357 0.000 1.205 71 P CA 0.125 63.345 63.100 0.201 0.000 0.771 71 P CB 0.542 32.315 31.700 0.122 0.000 0.858 72 D N 1.154 121.688 120.400 0.223 0.000 2.269 72 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 72 D C 0.160 176.604 176.300 0.240 0.000 0.963 72 D CA 1.411 55.506 54.000 0.158 0.000 0.864 72 D CB 0.480 41.311 40.800 0.052 0.000 0.936 72 D HN 0.420 nan 8.370 nan 0.000 0.505 73 Q N -0.779 119.210 119.800 0.315 0.000 2.435 73 Q HA 0.503 4.843 4.340 -0.000 0.000 0.282 73 Q C -1.407 174.734 176.000 0.234 0.000 1.020 73 Q CA -1.012 54.969 55.803 0.297 0.000 0.820 73 Q CB 3.147 31.962 28.738 0.128 0.000 1.436 73 Q HN -0.020 nan 8.270 nan 0.000 0.395 74 V N -2.185 117.852 119.914 0.206 0.000 3.078 74 V HA 0.765 4.885 4.120 -0.000 0.000 0.311 74 V C -0.636 175.485 176.094 0.046 0.000 1.138 74 V CA -0.765 61.569 62.300 0.057 0.000 1.007 74 V CB 2.160 33.942 31.823 -0.067 0.000 1.045 74 V HN 0.676 nan 8.190 nan 0.000 0.432 75 S N 1.169 116.876 115.700 0.012 0.000 2.508 75 S HA 0.822 5.292 4.470 -0.000 0.000 0.284 75 S C -0.465 174.132 174.600 -0.004 0.000 1.192 75 S CA -0.475 57.729 58.200 0.007 0.000 1.070 75 S CB 1.359 64.559 63.200 -0.001 0.000 1.004 75 S HN 0.836 nan 8.310 nan 0.000 0.493 76 V N 4.930 124.843 119.914 -0.002 0.000 2.709 76 V HA 0.415 4.535 4.120 -0.000 0.000 0.308 76 V C -2.554 173.528 176.094 -0.020 0.000 1.062 76 V CA -2.330 59.965 62.300 -0.009 0.000 0.901 76 V CB 1.850 33.675 31.823 0.004 0.000 1.003 76 V HN 0.599 nan 8.190 nan 0.000 0.425 77 P HA 0.185 nan 4.420 nan 0.000 0.268 77 P C 1.136 178.399 177.300 -0.062 0.000 1.204 77 P CA -0.011 63.066 63.100 -0.038 0.000 0.768 77 P CB 0.443 32.127 31.700 -0.028 0.000 0.842 78 I N 0.976 121.474 120.570 -0.119 0.000 2.567 78 I HA -0.196 3.974 4.170 -0.000 0.000 0.257 78 I C 1.684 177.738 176.117 -0.105 0.000 1.184 78 I CA 1.665 62.861 61.300 -0.173 0.000 1.451 78 I CB -0.839 36.933 38.000 -0.380 0.000 1.089 78 I HN 0.238 nan 8.210 nan 0.000 0.441 79 S N 0.493 116.148 115.700 -0.074 0.000 2.469 79 S HA -0.064 4.406 4.470 -0.000 0.000 0.238 79 S C 1.758 176.346 174.600 -0.020 0.000 0.998 79 S CA 1.202 59.375 58.200 -0.046 0.000 0.957 79 S CB -0.618 62.560 63.200 -0.036 0.000 0.764 79 S HN 0.530 nan 8.310 nan 0.000 0.514 80 S N 0.865 116.557 115.700 -0.013 0.000 2.575 80 S HA 0.461 4.931 4.470 -0.000 0.000 0.215 80 S C 0.121 174.747 174.600 0.044 0.000 0.966 80 S CA -0.303 57.902 58.200 0.008 0.000 0.911 80 S CB -0.220 62.979 63.200 -0.001 0.000 0.780 80 S HN 0.445 nan 8.310 nan 0.000 0.514 81 L N -0.271 120.986 121.223 0.056 0.000 2.354 81 L HA 0.552 4.892 4.340 -0.000 0.000 0.264 81 L C -0.709 176.264 176.870 0.171 0.000 1.008 81 L CA -1.049 53.877 54.840 0.144 0.000 0.819 81 L CB 1.248 43.412 42.059 0.174 0.000 1.339 81 L HN 0.286 nan 8.230 nan 0.000 0.420 82 W N 2.498 123.850 121.300 0.087 0.000 2.216 82 W HA 0.500 5.160 4.660 -0.000 0.000 0.326 82 W C -1.102 175.428 176.519 0.018 0.000 1.319 82 W CA 0.007 57.371 57.345 0.031 0.000 1.213 82 W CB 0.761 30.229 29.460 0.013 0.000 1.171 82 W HN 0.089 nan 8.180 nan 0.000 0.557 83 V N 8.827 128.115 119.914 -1.043 0.000 2.656 83 V HA 0.383 4.503 4.120 -0.000 0.000 0.307 83 V C -1.741 173.191 176.094 -1.937 0.000 1.051 83 V CA -2.161 59.401 62.300 -1.230 0.000 0.893 83 V CB 1.960 33.438 31.823 -0.575 0.000 0.999 83 V HN 0.478 nan 8.190 nan 0.000 0.426 84 P HA 0.108 nan 4.420 nan 0.000 0.268 84 P C -0.528 176.466 177.300 -0.510 0.000 1.204 84 P CA -0.058 62.358 63.100 -1.140 0.000 0.768 84 P CB 0.503 31.790 31.700 -0.688 0.000 0.842 85 D N 3.693 123.973 120.400 -0.199 0.000 2.934 85 D HA 0.051 4.691 4.640 -0.000 0.000 0.237 85 D C 0.162 176.501 176.300 0.066 0.000 1.158 85 D CA -0.094 53.885 54.000 -0.035 0.000 0.971 85 D CB -0.667 40.187 40.800 0.090 0.000 1.123 85 D HN 0.275 nan 8.370 nan 0.000 0.467 86 L N 0.435 121.674 121.223 0.026 0.000 2.426 86 L HA 0.445 4.785 4.340 -0.000 0.000 0.271 86 L C 0.612 177.545 176.870 0.106 0.000 1.169 86 L CA -0.311 54.596 54.840 0.112 0.000 0.836 86 L CB 0.822 42.941 42.059 0.100 0.000 1.112 86 L HN 0.299 nan 8.230 nan 0.000 0.465 87 A N 2.408 125.332 122.820 0.174 0.000 2.515 87 A HA 0.782 5.102 4.320 -0.000 0.000 0.298 87 A C -0.698 177.033 177.584 0.245 0.000 1.059 87 A CA -0.561 51.528 52.037 0.087 0.000 0.698 87 A CB 1.645 20.542 19.000 -0.172 0.000 1.289 87 A HN 0.727 nan 8.150 nan 0.000 0.404 88 A N 1.055 124.005 122.820 0.216 0.000 2.343 88 A HA 0.536 4.856 4.320 -0.000 0.000 0.305 88 A C 0.136 177.924 177.584 0.341 0.000 1.308 88 A CA -0.341 51.905 52.037 0.348 0.000 0.949 88 A CB -0.505 18.784 19.000 0.481 0.000 1.148 88 A HN 0.806 nan 8.150 nan 0.000 0.545 89 Y N 2.109 122.516 120.300 0.180 0.000 2.256 89 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 89 Y C 2.110 178.106 175.900 0.160 0.000 1.155 89 Y CA 1.952 60.167 58.100 0.193 0.000 1.203 89 Y CB -0.164 38.433 38.460 0.229 0.000 0.980 89 Y HN 0.829 nan 8.280 nan 0.000 0.530 90 N N 0.089 119.002 118.700 0.355 0.000 2.251 90 N HA 0.211 4.951 4.740 -0.000 0.000 0.217 90 N C 0.075 175.770 175.510 0.309 0.000 1.124 90 N CA 0.364 53.585 53.050 0.284 0.000 0.843 90 N CB -0.174 38.460 38.487 0.245 0.000 1.024 90 N HN 0.068 nan 8.380 nan 0.000 0.501 91 A N 1.152 124.115 122.820 0.238 0.000 2.425 91 A HA 0.439 4.759 4.320 -0.000 0.000 0.249 91 A C 1.093 178.624 177.584 -0.089 0.000 1.084 91 A CA -0.566 51.438 52.037 -0.054 0.000 0.781 91 A CB -0.028 18.882 19.000 -0.149 0.000 1.019 91 A HN 0.485 nan 8.150 nan 0.000 0.490 92 I N -0.190 120.282 120.570 -0.162 0.000 4.147 92 I HA 0.298 4.468 4.170 -0.000 0.000 0.329 92 I C 0.328 176.370 176.117 -0.125 0.000 1.424 92 I CA 0.191 61.432 61.300 -0.098 0.000 1.127 92 I CB -0.066 37.907 38.000 -0.045 0.000 1.128 92 I HN 0.448 nan 8.210 nan 0.000 0.417 93 S N 0.875 116.464 115.700 -0.184 0.000 2.588 93 S HA 0.547 5.017 4.470 -0.000 0.000 0.275 93 S C -0.645 173.856 174.600 -0.164 0.000 1.130 93 S CA -0.936 57.172 58.200 -0.152 0.000 0.855 93 S CB 1.862 64.979 63.200 -0.138 0.000 1.116 93 S HN 0.334 nan 8.310 nan 0.000 0.472 94 K N 0.376 120.699 120.400 -0.127 0.000 2.237 94 K HA 0.443 4.763 4.320 -0.000 0.000 0.270 94 K C -2.665 173.870 176.600 -0.108 0.000 1.015 94 K CA -1.560 54.655 56.287 -0.120 0.000 0.949 94 K CB -0.537 31.901 32.500 -0.104 0.000 0.976 94 K HN 0.362 nan 8.250 nan 0.000 0.472 95 P HA -0.039 nan 4.420 nan 0.000 0.265 95 P C -0.928 176.329 177.300 -0.071 0.000 1.222 95 P CA 0.281 63.340 63.100 -0.068 0.000 0.767 95 P CB 0.469 32.152 31.700 -0.028 0.000 0.801 96 E N 3.018 123.171 120.200 -0.078 0.000 2.052 96 E HA 0.195 4.545 4.350 -0.000 0.000 0.283 96 E C -0.610 175.943 176.600 -0.078 0.000 1.071 96 E CA -0.615 55.745 56.400 -0.067 0.000 0.851 96 E CB 0.483 30.148 29.700 -0.057 0.000 1.066 96 E HN 0.177 nan 8.360 nan 0.000 0.396 97 V N 7.224 127.101 119.914 -0.060 0.000 2.408 97 V HA 0.026 4.146 4.120 -0.000 0.000 0.267 97 V C 1.238 177.302 176.094 -0.051 0.000 1.047 97 V CA 0.055 62.318 62.300 -0.061 0.000 0.937 97 V CB 0.909 32.719 31.823 -0.021 0.000 0.999 97 V HN 0.772 nan 8.190 nan 0.000 0.472 98 L N 3.721 124.906 121.223 -0.063 0.000 2.446 98 L HA 0.107 4.447 4.340 -0.000 0.000 0.219 98 L C 1.204 178.048 176.870 -0.042 0.000 1.116 98 L CA 0.466 55.281 54.840 -0.043 0.000 0.844 98 L CB -0.229 41.812 42.059 -0.030 0.000 0.970 98 L HN 0.803 nan 8.230 nan 0.000 0.457 99 T N -3.091 111.426 114.554 -0.061 0.000 2.950 99 T HA 0.534 4.884 4.350 -0.000 0.000 0.288 99 T C -2.557 172.123 174.700 -0.034 0.000 1.035 99 T CA -2.095 59.964 62.100 -0.069 0.000 1.028 99 T CB 1.238 70.022 68.868 -0.140 0.000 1.109 99 T HN -0.259 nan 8.240 nan 0.000 0.514 100 P HA 0.109 nan 4.420 nan 0.000 0.266 100 P C -0.155 177.171 177.300 0.043 0.000 1.195 100 P CA -0.164 62.935 63.100 -0.003 0.000 0.768 100 P CB 0.246 31.938 31.700 -0.014 0.000 0.838 101 Q N 2.457 122.287 119.800 0.050 0.000 3.247 101 Q HA 0.235 4.575 4.340 -0.000 0.000 0.326 101 Q C -0.451 175.571 176.000 0.037 0.000 1.402 101 Q CA 0.150 56.005 55.803 0.088 0.000 0.994 101 Q CB -0.169 28.585 28.738 0.026 0.000 1.647 101 Q HN 0.469 nan 8.270 nan 0.000 0.523 102 L N 0.350 121.629 121.223 0.093 0.000 2.386 102 L HA 0.745 5.085 4.340 -0.000 0.000 0.271 102 L C -0.455 176.478 176.870 0.105 0.000 0.993 102 L CA -0.887 53.977 54.840 0.040 0.000 0.819 102 L CB 1.941 44.014 42.059 0.023 0.000 1.294 102 L HN 0.218 nan 8.230 nan 0.000 0.414 103 A N 2.454 125.295 122.820 0.034 0.000 2.330 103 A HA 0.841 5.161 4.320 -0.000 0.000 0.329 103 A C -0.868 176.730 177.584 0.023 0.000 1.135 103 A CA -0.630 51.450 52.037 0.070 0.000 0.817 103 A CB 1.633 20.619 19.000 -0.023 0.000 1.269 103 A HN 0.655 nan 8.150 nan 0.000 0.469 104 R N 0.431 120.935 120.500 0.007 0.000 2.294 104 R HA 0.573 4.912 4.340 -0.000 0.000 0.319 104 R C -1.486 174.798 176.300 -0.026 0.000 0.984 104 R CA -0.125 55.973 56.100 -0.003 0.000 0.861 104 R CB 0.954 31.246 30.300 -0.013 0.000 1.104 104 R HN 0.432 nan 8.270 nan 0.000 0.451 105 V N 5.517 125.453 119.914 0.037 0.000 2.448 105 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 105 V C -0.241 175.943 176.094 0.151 0.000 1.025 105 V CA -0.871 61.469 62.300 0.068 0.000 0.859 105 V CB 1.823 33.742 31.823 0.160 0.000 0.988 105 V HN 0.507 nan 8.190 nan 0.000 0.431 106 V N 3.847 123.756 119.914 -0.009 0.000 2.743 106 V HA 0.221 4.341 4.120 -0.000 0.000 0.301 106 V C 1.586 177.389 176.094 -0.485 0.000 1.057 106 V CA 0.460 62.687 62.300 -0.123 0.000 1.006 106 V CB 1.796 33.533 31.823 -0.143 0.000 1.024 106 V HN 1.067 nan 8.190 nan 0.000 0.473 107 S N 1.540 116.701 115.700 -0.899 0.000 2.419 107 S HA -0.200 4.270 4.470 -0.000 0.000 0.235 107 S C 1.207 175.238 174.600 -0.950 0.000 1.019 107 S CA 1.484 58.600 58.200 -1.807 0.000 0.982 107 S CB -0.520 61.801 63.200 -1.465 0.000 0.789 107 S HN 0.974 nan 8.310 nan 0.000 0.490 108 D N 0.251 120.345 120.400 -0.511 0.000 2.349 108 D HA 0.260 4.900 4.640 -0.000 0.000 0.224 108 D C 1.451 177.625 176.300 -0.211 0.000 1.029 108 D CA 0.700 54.521 54.000 -0.298 0.000 0.879 108 D CB -0.663 40.017 40.800 -0.201 0.000 0.906 108 D HN 0.652 nan 8.370 nan 0.000 0.528 109 G N -0.241 108.426 108.800 -0.222 0.000 2.179 109 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 109 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 109 G C 0.025 174.856 174.900 -0.115 0.000 0.990 109 G CA -0.018 45.017 45.100 -0.109 0.000 0.646 109 G HN 0.450 nan 8.290 nan 0.000 0.517 110 E N 0.462 120.573 120.200 -0.148 0.000 2.414 110 E HA 0.464 4.814 4.350 -0.000 0.000 0.263 110 E C 0.317 176.759 176.600 -0.262 0.000 1.000 110 E CA 0.193 56.483 56.400 -0.184 0.000 0.914 110 E CB 0.975 30.590 29.700 -0.142 0.000 0.948 110 E HN 0.417 nan 8.360 nan 0.000 0.444 111 V N 5.441 125.056 119.914 -0.498 0.000 2.604 111 V HA 0.408 4.528 4.120 -0.000 0.000 0.305 111 V C -0.634 175.061 176.094 -0.665 0.000 1.043 111 V CA -0.944 60.955 62.300 -0.668 0.000 0.888 111 V CB 1.497 32.644 31.823 -1.127 0.000 0.995 111 V HN 0.488 nan 8.190 nan 0.000 0.429 112 L N 4.737 125.740 121.223 -0.367 0.000 2.376 112 L HA 0.542 4.882 4.340 -0.000 0.000 0.275 112 L C -1.369 175.486 176.870 -0.026 0.000 0.987 112 L CA -0.507 54.228 54.840 -0.174 0.000 0.828 112 L CB 1.683 43.688 42.059 -0.091 0.000 1.249 112 L HN 0.773 nan 8.230 nan 0.000 0.409 113 Y N 4.540 124.795 120.300 -0.076 0.000 2.329 113 Y HA 0.500 5.050 4.550 -0.000 0.000 0.328 113 Y C -0.709 175.200 175.900 0.015 0.000 0.992 113 Y CA -1.150 56.954 58.100 0.006 0.000 1.151 113 Y CB 2.015 40.570 38.460 0.158 0.000 1.150 113 Y HN 0.644 nan 8.280 nan 0.000 0.450 114 M N 10.359 129.739 119.600 -0.367 0.000 2.488 114 M HA 0.383 4.863 4.480 -0.000 0.000 0.204 114 M C -2.826 173.117 176.300 -0.595 0.000 0.969 114 M CA -1.817 53.222 55.300 -0.435 0.000 0.720 114 M CB 0.619 33.032 32.600 -0.312 0.000 1.427 114 M HN 0.380 nan 8.290 nan 0.000 0.427 115 P HA 0.120 nan 4.420 nan 0.000 0.275 115 P C -0.676 176.413 177.300 -0.352 0.000 1.228 115 P CA -0.072 62.708 63.100 -0.533 0.000 0.786 115 P CB 1.304 32.692 31.700 -0.520 0.000 0.927 116 S N 2.162 117.698 115.700 -0.274 0.000 2.513 116 S HA 0.477 4.947 4.470 -0.000 0.000 0.276 116 S C -0.179 174.308 174.600 -0.189 0.000 1.254 116 S CA -0.641 57.506 58.200 -0.089 0.000 1.053 116 S CB -0.569 62.655 63.200 0.039 0.000 0.958 116 S HN 0.255 nan 8.310 nan 0.000 0.491 117 I N 4.598 124.943 120.570 -0.375 0.000 2.466 117 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 117 I C 0.033 175.872 176.117 -0.463 0.000 1.026 117 I CA -0.717 60.293 61.300 -0.483 0.000 1.078 117 I CB 1.961 39.531 38.000 -0.718 0.000 1.249 117 I HN 0.527 nan 8.210 nan 0.000 0.429 118 R N 5.916 126.298 120.500 -0.197 0.000 2.312 118 R HA 0.539 4.879 4.340 -0.000 0.000 0.311 118 R C -0.952 175.323 176.300 -0.042 0.000 1.004 118 R CA -0.179 55.881 56.100 -0.067 0.000 0.902 118 R CB 1.243 31.528 30.300 -0.025 0.000 1.073 118 R HN 0.715 nan 8.270 nan 0.000 0.457 119 Q N 3.001 122.835 119.800 0.055 0.000 2.426 119 Q HA 0.303 4.643 4.340 -0.000 0.000 0.278 119 Q C -1.421 174.455 176.000 -0.206 0.000 1.007 119 Q CA -0.860 54.884 55.803 -0.098 0.000 0.850 119 Q CB 1.787 30.463 28.738 -0.104 0.000 1.427 119 Q HN 0.610 nan 8.270 nan 0.000 0.391 120 R N 1.867 122.143 120.500 -0.374 0.000 2.428 120 R HA 0.619 4.958 4.340 -0.000 0.000 0.294 120 R C -0.978 174.981 176.300 -0.569 0.000 1.000 120 R CA -0.248 55.687 56.100 -0.275 0.000 0.960 120 R CB 0.974 31.201 30.300 -0.122 0.000 1.076 120 R HN 0.352 nan 8.270 nan 0.000 0.475 121 F N -0.676 119.301 119.950 0.045 0.000 2.588 121 F HA 0.283 4.810 4.527 -0.000 0.000 0.314 121 F C 0.322 176.142 175.800 0.033 0.000 1.069 121 F CA -0.925 57.100 58.000 0.041 0.000 0.931 121 F CB 2.198 41.221 39.000 0.038 0.000 1.260 121 F HN 0.309 nan 8.300 nan 0.000 0.465 122 S N 2.136 117.977 115.700 0.235 0.000 2.420 122 S HA 0.764 5.234 4.470 -0.000 0.000 0.313 122 S C -0.716 173.973 174.600 0.148 0.000 1.079 122 S CA -0.301 57.989 58.200 0.150 0.000 1.104 122 S CB -0.224 63.042 63.200 0.110 0.000 0.969 122 S HN 0.901 nan 8.310 nan 0.000 0.471 123 c N 2.363 121.032 118.600 0.116 0.000 3.295 123 c HA 0.593 5.163 4.570 -0.000 0.000 0.341 123 c C -0.756 173.374 174.090 0.067 0.000 1.418 123 c CA -1.010 55.368 56.329 0.082 0.000 1.240 123 c CB 0.459 43.005 42.510 0.061 0.000 1.562 123 c HN 0.644 nan 8.230 nan 0.000 0.457 124 D N 0.754 121.182 120.400 0.046 0.000 2.349 124 D HA 0.329 4.969 4.640 -0.000 0.000 0.266 124 D C 0.860 177.179 176.300 0.030 0.000 1.293 124 D CA 0.242 54.259 54.000 0.029 0.000 0.926 124 D CB 0.928 41.732 40.800 0.007 0.000 1.090 124 D HN 0.463 nan 8.370 nan 0.000 0.502 125 V N 2.656 122.590 119.914 0.032 0.000 3.650 125 V HA -0.021 4.099 4.120 -0.000 0.000 0.271 125 V C 1.103 177.170 176.094 -0.045 0.000 1.281 125 V CA 0.316 62.629 62.300 0.021 0.000 1.120 125 V CB -0.541 31.328 31.823 0.076 0.000 0.856 125 V HN 0.642 nan 8.190 nan 0.000 0.443 126 S N 1.475 117.155 115.700 -0.033 0.000 2.558 126 S HA 0.321 4.791 4.470 -0.000 0.000 0.291 126 S C 1.336 175.886 174.600 -0.084 0.000 1.306 126 S CA 0.541 58.716 58.200 -0.042 0.000 1.056 126 S CB 0.524 63.709 63.200 -0.026 0.000 0.836 126 S HN 1.507 nan 8.310 nan 0.000 0.504 127 G N 1.403 110.158 108.800 -0.075 0.000 2.153 127 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 127 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 127 G C 0.548 175.361 174.900 -0.146 0.000 0.994 127 G CA 0.227 45.272 45.100 -0.093 0.000 0.698 127 G HN 1.480 nan 8.290 nan 0.000 0.521 128 V N -0.240 119.576 119.914 -0.164 0.000 2.490 128 V HA -0.031 4.089 4.120 -0.000 0.000 0.250 128 V C 1.995 178.039 176.094 -0.082 0.000 1.061 128 V CA 2.925 65.091 62.300 -0.223 0.000 1.064 128 V CB -0.065 31.673 31.823 -0.141 0.000 0.670 128 V HN 0.420 nan 8.190 nan 0.000 0.461 129 D N -0.498 119.880 120.400 -0.036 0.000 2.325 129 D HA 0.119 4.759 4.640 -0.000 0.000 0.225 129 D C 0.543 176.826 176.300 -0.029 0.000 1.096 129 D CA 0.201 54.194 54.000 -0.012 0.000 0.844 129 D CB 0.136 40.938 40.800 0.004 0.000 0.925 129 D HN 0.484 nan 8.370 nan 0.000 0.513 130 T N -0.863 113.661 114.554 -0.051 0.000 2.936 130 T HA 0.174 4.524 4.350 -0.000 0.000 0.282 130 T C 1.246 175.916 174.700 -0.050 0.000 1.003 130 T CA -0.659 61.412 62.100 -0.048 0.000 1.005 130 T CB 1.628 70.463 68.868 -0.055 0.000 1.097 130 T HN -0.107 nan 8.240 nan 0.000 0.532 131 E N 0.752 120.928 120.200 -0.040 0.000 2.085 131 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 131 E C 2.257 178.828 176.600 -0.048 0.000 0.994 131 E CA 1.293 57.671 56.400 -0.037 0.000 0.801 131 E CB -0.188 29.495 29.700 -0.029 0.000 0.743 131 E HN 0.394 nan 8.360 nan 0.000 0.453 132 S N -0.563 115.104 115.700 -0.055 0.000 2.402 132 S HA 0.067 4.537 4.470 -0.000 0.000 0.229 132 S C 0.952 175.497 174.600 -0.093 0.000 1.021 132 S CA 0.699 58.861 58.200 -0.063 0.000 0.974 132 S CB -0.484 62.681 63.200 -0.058 0.000 0.800 132 S HN 0.552 nan 8.310 nan 0.000 0.484 133 G N 0.489 109.217 108.800 -0.120 0.000 2.795 133 G HA2 0.135 4.095 3.960 -0.000 0.000 0.664 133 G HA3 0.135 4.095 3.960 -0.000 0.000 0.664 133 G C -0.314 174.429 174.900 -0.262 0.000 1.381 133 G CA -0.739 44.239 45.100 -0.204 0.000 0.853 133 G HN 0.793 nan 8.290 nan 0.000 0.545 134 A N -0.360 122.176 122.820 -0.474 0.000 2.322 134 A HA 0.808 5.128 4.320 -0.000 0.000 0.269 134 A C 0.637 178.032 177.584 -0.316 0.000 1.094 134 A CA 0.812 52.583 52.037 -0.443 0.000 0.807 134 A CB 0.797 19.410 19.000 -0.646 0.000 1.047 134 A HN 1.608 nan 8.150 nan 0.000 0.487 135 T N 1.585 116.057 114.554 -0.136 0.000 2.893 135 T HA 0.332 4.682 4.350 -0.000 0.000 0.324 135 T C -0.691 174.015 174.700 0.009 0.000 1.082 135 T CA -0.173 61.900 62.100 -0.045 0.000 0.983 135 T CB 0.300 69.139 68.868 -0.049 0.000 1.005 135 T HN 0.765 nan 8.240 nan 0.000 0.475 136 c N 5.777 124.422 118.600 0.074 0.000 2.255 136 c HA 0.581 5.151 4.570 -0.000 0.000 0.326 136 c C 0.284 174.340 174.090 -0.056 0.000 1.258 136 c CA -0.818 55.535 56.329 0.041 0.000 1.676 136 c CB -0.928 41.632 42.510 0.084 0.000 2.314 136 c HN 0.844 nan 8.230 nan 0.000 0.509 137 R N 5.288 125.758 120.500 -0.050 0.000 2.255 137 R HA 0.627 4.967 4.340 -0.000 0.000 0.326 137 R C -0.833 175.401 176.300 -0.109 0.000 0.986 137 R CA -0.160 55.898 56.100 -0.069 0.000 0.847 137 R CB 1.078 31.357 30.300 -0.035 0.000 1.111 137 R HN 0.713 nan 8.270 nan 0.000 0.452 138 I N 2.804 123.268 120.570 -0.177 0.000 2.362 138 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 138 I C -0.110 175.932 176.117 -0.125 0.000 0.994 138 I CA -0.552 60.594 61.300 -0.255 0.000 1.158 138 I CB 1.608 39.271 38.000 -0.561 0.000 1.315 138 I HN 0.351 nan 8.210 nan 0.000 0.451 139 K N 7.640 128.019 120.400 -0.036 0.000 2.240 139 K HA 0.677 4.997 4.320 -0.000 0.000 0.271 139 K C -1.298 175.335 176.600 0.055 0.000 1.018 139 K CA -0.387 55.880 56.287 -0.034 0.000 0.874 139 K CB 1.029 33.486 32.500 -0.070 0.000 1.098 139 K HN 0.553 nan 8.250 nan 0.000 0.458 140 I N 3.259 123.854 120.570 0.041 0.000 2.533 140 I HA 0.524 4.694 4.170 -0.000 0.000 0.290 140 I C 0.003 176.227 176.117 0.178 0.000 1.056 140 I CA -0.648 60.752 61.300 0.166 0.000 1.057 140 I CB 2.286 40.358 38.000 0.120 0.000 1.240 140 I HN 0.844 nan 8.210 nan 0.000 0.423 141 G N 2.630 111.653 108.800 0.372 0.000 2.600 141 G HA2 0.386 4.346 3.960 -0.000 0.000 0.293 141 G HA3 0.386 4.346 3.960 -0.000 0.000 0.293 141 G C -1.481 173.678 174.900 0.432 0.000 1.408 141 G CA -0.535 44.790 45.100 0.375 0.000 0.782 141 G HN 0.447 nan 8.290 nan 0.000 0.482 142 S N -0.561 115.362 115.700 0.372 0.000 2.549 142 S HA 0.110 4.580 4.470 -0.000 0.000 0.283 142 S C 0.855 175.678 174.600 0.372 0.000 1.320 142 S CA -0.241 58.170 58.200 0.353 0.000 1.058 142 S CB 0.283 63.698 63.200 0.359 0.000 0.882 142 S HN 0.567 nan 8.310 nan 0.000 0.498 143 W N 3.624 124.951 121.300 0.046 0.000 2.576 143 W HA -0.037 4.623 4.660 -0.000 0.000 0.270 143 W C 1.406 177.848 176.519 -0.128 0.000 1.255 143 W CA 1.266 58.535 57.345 -0.128 0.000 1.314 143 W CB 0.009 29.370 29.460 -0.164 0.000 1.101 143 W HN 0.923 nan 8.180 nan 0.000 0.595 144 T N -4.230 110.332 114.554 0.014 0.000 3.016 144 T HA 0.184 4.534 4.350 -0.000 0.000 0.271 144 T C 0.015 174.666 174.700 -0.080 0.000 0.968 144 T CA -0.124 61.906 62.100 -0.116 0.000 0.891 144 T CB -0.297 68.450 68.868 -0.202 0.000 1.149 144 T HN -0.101 nan 8.240 nan 0.000 0.524 145 H N 3.152 122.340 119.070 0.197 0.000 2.504 145 H HA 0.341 4.897 4.556 -0.000 0.000 0.322 145 H C 0.408 175.736 175.328 -0.000 0.000 1.055 145 H CA -0.613 55.447 56.048 0.019 0.000 1.231 145 H CB 0.821 30.603 29.762 0.032 0.000 1.417 145 H HN 0.603 nan 8.280 nan 0.000 0.472 146 H N 0.165 119.148 119.070 -0.146 0.000 2.408 146 H HA 0.074 4.630 4.556 -0.000 0.000 0.352 146 H C 0.856 176.081 175.328 -0.172 0.000 1.607 146 H CA 0.039 55.748 56.048 -0.566 0.000 1.445 146 H CB 0.761 30.060 29.762 -0.772 0.000 1.664 146 H HN 0.522 nan 8.280 nan 0.000 0.605 147 S N -0.068 115.693 115.700 0.103 0.000 2.453 147 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 147 S C 1.695 176.367 174.600 0.120 0.000 1.005 147 S CA 0.325 58.579 58.200 0.091 0.000 0.949 147 S CB -0.289 62.932 63.200 0.036 0.000 0.774 147 S HN 0.619 nan 8.310 nan 0.000 0.510 148 R N 0.806 121.449 120.500 0.238 0.000 2.307 148 R HA 0.176 4.516 4.340 -0.000 0.000 0.199 148 R C 1.638 178.001 176.300 0.105 0.000 1.000 148 R CA 1.055 57.253 56.100 0.163 0.000 1.023 148 R CB -0.038 30.358 30.300 0.160 0.000 0.908 148 R HN 0.650 nan 8.270 nan 0.000 0.473 149 E N -0.440 119.794 120.200 0.057 0.000 2.354 149 E HA 0.223 4.573 4.350 -0.000 0.000 0.203 149 E C 0.135 176.694 176.600 -0.069 0.000 0.841 149 E CA 0.255 56.614 56.400 -0.070 0.000 1.046 149 E CB 0.890 30.494 29.700 -0.160 0.000 1.040 149 E HN 0.057 nan 8.360 nan 0.000 0.504 150 I N 1.713 122.291 120.570 0.014 0.000 2.533 150 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 150 I C -0.782 175.392 176.117 0.094 0.000 1.056 150 I CA -0.763 60.573 61.300 0.060 0.000 1.057 150 I CB 2.140 40.212 38.000 0.121 0.000 1.240 150 I HN -0.047 nan 8.210 nan 0.000 0.423 151 S N 5.866 121.620 115.700 0.089 0.000 2.449 151 S HA 0.718 5.188 4.470 -0.000 0.000 0.310 151 S C -0.447 174.218 174.600 0.108 0.000 1.096 151 S CA -0.723 57.532 58.200 0.092 0.000 1.095 151 S CB 1.662 64.905 63.200 0.072 0.000 1.007 151 S HN 0.457 nan 8.310 nan 0.000 0.474 152 V N -0.402 119.579 119.914 0.111 0.000 2.617 152 V HA 0.752 4.872 4.120 -0.000 0.000 0.298 152 V C -0.805 175.342 176.094 0.089 0.000 1.048 152 V CA -0.466 61.900 62.300 0.111 0.000 0.964 152 V CB 1.360 33.254 31.823 0.119 0.000 1.004 152 V HN 0.935 nan 8.190 nan 0.000 0.466 153 D N 3.628 124.081 120.400 0.088 0.000 2.977 153 D HA 0.443 5.083 4.640 -0.000 0.000 0.220 153 D C -3.030 173.310 176.300 0.067 0.000 1.267 153 D CA -0.671 53.370 54.000 0.070 0.000 0.884 153 D CB 3.122 43.961 40.800 0.066 0.000 1.667 153 D HN 0.524 nan 8.370 nan 0.000 0.536 154 P HA 0.184 nan 4.420 nan 0.000 0.276 154 P C -0.415 176.914 177.300 0.049 0.000 1.252 154 P CA -0.242 62.886 63.100 0.047 0.000 0.802 154 P CB 1.056 32.776 31.700 0.033 0.000 1.035 155 T N -0.291 114.293 114.554 0.050 0.000 2.965 155 T HA 0.324 4.674 4.350 -0.000 0.000 0.306 155 T C -1.087 173.642 174.700 0.049 0.000 0.991 155 T CA -0.234 61.896 62.100 0.050 0.000 1.001 155 T CB -0.062 68.842 68.868 0.059 0.000 0.984 155 T HN 0.209 nan 8.240 nan 0.000 0.446 156 T N 4.748 119.326 114.554 0.041 0.000 2.770 156 T HA 0.303 4.653 4.350 -0.000 0.000 0.297 156 T C 0.776 175.499 174.700 0.039 0.000 0.997 156 T CA -0.455 61.669 62.100 0.040 0.000 0.949 156 T CB 1.156 70.043 68.868 0.030 0.000 0.941 156 T HN 0.668 nan 8.240 nan 0.000 0.457 157 E N 2.703 122.931 120.200 0.046 0.000 2.442 157 E HA 0.109 4.459 4.350 -0.000 0.000 0.195 157 E C 1.187 177.807 176.600 0.033 0.000 1.030 157 E CA -0.097 56.329 56.400 0.044 0.000 0.869 157 E CB 0.142 29.878 29.700 0.059 0.000 0.857 157 E HN 0.583 nan 8.360 nan 0.000 0.505 158 N N -0.264 118.453 118.700 0.028 0.000 2.994 158 N HA -0.166 4.574 4.740 -0.000 0.000 0.221 158 N C -0.609 174.909 175.510 0.013 0.000 0.900 158 N CA 0.977 54.038 53.050 0.018 0.000 1.008 158 N CB -1.504 36.992 38.487 0.014 0.000 1.053 158 N HN 0.203 nan 8.380 nan 0.000 0.580 159 S N 0.498 116.211 115.700 0.023 0.000 2.528 159 S HA 0.303 4.773 4.470 -0.000 0.000 0.277 159 S C 0.110 174.704 174.600 -0.009 0.000 1.297 159 S CA -0.155 58.049 58.200 0.006 0.000 1.052 159 S CB 1.079 64.298 63.200 0.031 0.000 0.917 159 S HN 0.250 nan 8.310 nan 0.000 0.492 160 D N 2.216 122.590 120.400 -0.042 0.000 2.548 160 D HA -0.012 4.628 4.640 -0.000 0.000 0.231 160 D C 0.679 176.955 176.300 -0.041 0.000 1.142 160 D CA 0.479 54.451 54.000 -0.047 0.000 0.866 160 D CB 0.588 41.347 40.800 -0.068 0.000 1.190 160 D HN 0.594 nan 8.370 nan 0.000 0.469 161 D N 1.289 121.677 120.400 -0.020 0.000 2.269 161 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 161 D C 0.943 177.244 176.300 0.003 0.000 0.963 161 D CA 0.735 54.738 54.000 0.006 0.000 0.864 161 D CB 0.126 40.919 40.800 -0.013 0.000 0.936 161 D HN 0.163 nan 8.370 nan 0.000 0.505 162 S N 0.268 115.956 115.700 -0.021 0.000 2.557 162 S HA -0.006 4.464 4.470 -0.000 0.000 0.223 162 S C 1.529 176.122 174.600 -0.011 0.000 0.969 162 S CA -0.313 57.913 58.200 0.043 0.000 0.927 162 S CB 0.745 63.972 63.200 0.045 0.000 0.806 162 S HN 0.286 nan 8.310 nan 0.000 0.489 163 E N 0.902 120.997 120.200 -0.176 0.000 2.160 163 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 163 E C 0.372 176.690 176.600 -0.471 0.000 0.991 163 E CA 1.517 57.672 56.400 -0.407 0.000 0.810 163 E CB -0.047 29.231 29.700 -0.703 0.000 0.742 163 E HN 0.675 nan 8.360 nan 0.000 0.466 164 Y N -1.448 118.815 120.300 -0.062 0.000 2.531 164 Y HA 0.244 4.794 4.550 -0.000 0.000 0.249 164 Y C -0.092 175.744 175.900 -0.106 0.000 1.168 164 Y CA -0.827 57.163 58.100 -0.184 0.000 1.226 164 Y CB 0.113 38.237 38.460 -0.559 0.000 1.177 164 Y HN -0.027 nan 8.280 nan 0.000 0.527 165 F N 1.103 121.034 119.950 -0.031 0.000 2.429 165 F HA 0.372 4.899 4.527 -0.000 0.000 0.348 165 F C 0.845 176.632 175.800 -0.022 0.000 1.109 165 F CA -0.773 57.220 58.000 -0.011 0.000 1.232 165 F CB 0.855 39.861 39.000 0.009 0.000 1.157 165 F HN -0.220 nan 8.300 nan 0.000 0.564 166 S N 4.455 119.705 115.700 -0.750 0.000 2.488 166 S HA 0.053 4.523 4.470 -0.000 0.000 0.278 166 S C 1.007 175.328 174.600 -0.466 0.000 1.259 166 S CA -0.355 57.550 58.200 -0.492 0.000 1.061 166 S CB 0.386 63.345 63.200 -0.402 0.000 0.910 166 S HN 0.807 nan 8.310 nan 0.000 0.491 167 Q N 4.020 123.586 119.800 -0.389 0.000 2.437 167 Q HA -0.110 4.230 4.340 -0.000 0.000 0.210 167 Q C 0.145 175.908 176.000 -0.395 0.000 0.972 167 Q CA 1.516 57.083 55.803 -0.394 0.000 0.903 167 Q CB -0.276 28.142 28.738 -0.533 0.000 0.967 167 Q HN 0.882 nan 8.270 nan 0.000 0.486 168 Y N 0.549 120.796 120.300 -0.088 0.000 2.458 168 Y HA 0.288 4.838 4.550 -0.000 0.000 0.256 168 Y C 1.006 176.871 175.900 -0.059 0.000 1.159 168 Y CA -0.503 57.562 58.100 -0.059 0.000 1.261 168 Y CB 0.434 38.863 38.460 -0.051 0.000 1.119 168 Y HN 0.033 nan 8.280 nan 0.000 0.524 169 S N 0.831 116.534 115.700 0.005 0.000 2.573 169 S HA 0.014 4.484 4.470 -0.000 0.000 0.277 169 S C 1.562 176.214 174.600 0.087 0.000 1.346 169 S CA -0.420 57.813 58.200 0.055 0.000 1.034 169 S CB 0.691 63.893 63.200 0.003 0.000 0.879 169 S HN 0.407 nan 8.310 nan 0.000 0.528 170 R N 1.574 122.099 120.500 0.041 0.000 2.189 170 R HA -0.001 4.339 4.340 -0.000 0.000 0.223 170 R C -0.194 175.876 176.300 -0.383 0.000 1.092 170 R CA 0.866 56.815 56.100 -0.253 0.000 0.989 170 R CB -0.192 29.785 30.300 -0.537 0.000 0.876 170 R HN 0.527 nan 8.270 nan 0.000 0.457 171 F N 0.631 120.704 119.950 0.204 0.000 2.497 171 F HA 0.263 4.790 4.527 -0.000 0.000 0.331 171 F C 0.511 176.514 175.800 0.339 0.000 1.060 171 F CA -1.184 56.975 58.000 0.266 0.000 0.989 171 F CB 1.055 40.253 39.000 0.331 0.000 1.245 171 F HN -0.093 nan 8.300 nan 0.000 0.486 172 E N 0.618 121.057 120.200 0.398 0.000 2.343 172 E HA 0.613 4.963 4.350 -0.000 0.000 0.270 172 E C -1.599 174.998 176.600 -0.005 0.000 0.895 172 E CA -0.802 55.725 56.400 0.211 0.000 0.767 172 E CB 2.452 32.237 29.700 0.141 0.000 1.248 172 E HN 0.557 nan 8.360 nan 0.000 0.440 173 I N 3.293 123.717 120.570 -0.243 0.000 2.304 173 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 173 I C 1.006 177.047 176.117 -0.128 0.000 1.018 173 I CA -0.458 60.675 61.300 -0.279 0.000 1.260 173 I CB 0.940 38.634 38.000 -0.511 0.000 1.390 173 I HN 0.568 nan 8.210 nan 0.000 0.475 174 L N 4.102 125.278 121.223 -0.078 0.000 2.127 174 L HA 0.168 4.508 4.340 -0.000 0.000 0.203 174 L C 0.228 177.064 176.870 -0.058 0.000 1.080 174 L CA 0.955 55.761 54.840 -0.056 0.000 0.768 174 L CB -0.110 41.921 42.059 -0.047 0.000 0.924 174 L HN 0.609 nan 8.230 nan 0.000 0.444 175 D N -1.791 118.569 120.400 -0.067 0.000 2.769 175 D HA 0.367 5.007 4.640 -0.000 0.000 0.219 175 D C -1.507 174.761 176.300 -0.053 0.000 1.245 175 D CA -0.154 53.816 54.000 -0.051 0.000 0.801 175 D CB 2.566 43.343 40.800 -0.038 0.000 1.598 175 D HN -0.324 nan 8.370 nan 0.000 0.485 176 V N 2.350 122.250 119.914 -0.023 0.000 2.482 176 V HA 0.651 4.771 4.120 -0.000 0.000 0.295 176 V C -0.001 176.104 176.094 0.018 0.000 1.026 176 V CA -0.604 61.702 62.300 0.010 0.000 0.856 176 V CB 1.576 33.447 31.823 0.080 0.000 1.001 176 V HN 0.723 nan 8.190 nan 0.000 0.424 177 T N 2.040 116.600 114.554 0.011 0.000 2.887 177 T HA 0.745 5.095 4.350 -0.000 0.000 0.288 177 T C -0.877 173.831 174.700 0.012 0.000 1.021 177 T CA -0.838 61.267 62.100 0.010 0.000 1.000 177 T CB 2.253 71.120 68.868 -0.002 0.000 1.034 177 T HN 0.544 nan 8.240 nan 0.000 0.467 178 Q N 1.490 121.298 119.800 0.012 0.000 2.321 178 Q HA 0.499 4.839 4.340 -0.000 0.000 0.270 178 Q C -1.026 174.979 176.000 0.008 0.000 1.032 178 Q CA -0.938 54.871 55.803 0.010 0.000 0.784 178 Q CB 2.894 31.642 28.738 0.016 0.000 1.264 178 Q HN 0.901 nan 8.270 nan 0.000 0.448 179 K N 0.168 120.569 120.400 0.002 0.000 2.477 179 K HA 0.620 4.940 4.320 -0.000 0.000 0.255 179 K C -1.131 175.472 176.600 0.005 0.000 0.952 179 K CA -1.114 55.176 56.287 0.004 0.000 0.826 179 K CB 1.804 34.303 32.500 -0.001 0.000 1.331 179 K HN 0.317 nan 8.250 nan 0.000 0.437 180 K N 1.203 121.610 120.400 0.011 0.000 2.098 180 K HA 0.411 4.731 4.320 -0.000 0.000 0.258 180 K C -0.739 175.866 176.600 0.008 0.000 0.973 180 K CA -0.476 55.820 56.287 0.016 0.000 0.898 180 K CB 1.010 33.527 32.500 0.029 0.000 1.057 180 K HN 0.653 nan 8.250 nan 0.000 0.447 181 N N 0.620 119.324 118.700 0.007 0.000 2.357 181 N HA 0.255 4.995 4.740 -0.000 0.000 0.284 181 N C -1.351 174.173 175.510 0.023 0.000 1.236 181 N CA -0.997 52.054 53.050 0.002 0.000 0.774 181 N CB 2.207 40.682 38.487 -0.019 0.000 1.534 181 N HN 0.558 nan 8.380 nan 0.000 0.478 182 S N 0.767 116.478 115.700 0.019 0.000 2.707 182 S HA 0.497 4.967 4.470 -0.000 0.000 0.312 182 S C -0.804 173.804 174.600 0.015 0.000 1.116 182 S CA -0.521 57.704 58.200 0.042 0.000 1.078 182 S CB 0.517 63.735 63.200 0.031 0.000 0.997 182 S HN 0.270 nan 8.310 nan 0.000 0.477 183 V N 3.840 123.778 119.914 0.039 0.000 2.555 183 V HA 0.514 4.634 4.120 -0.000 0.000 0.302 183 V C 0.185 176.221 176.094 -0.096 0.000 1.038 183 V CA -0.678 61.551 62.300 -0.119 0.000 0.887 183 V CB 2.150 33.782 31.823 -0.319 0.000 0.991 183 V HN 0.738 nan 8.190 nan 0.000 0.434 184 T N 4.671 119.126 114.554 -0.165 0.000 2.744 184 T HA 0.572 4.922 4.350 -0.000 0.000 0.291 184 T C -0.880 173.718 174.700 -0.171 0.000 0.957 184 T CA 0.050 62.126 62.100 -0.040 0.000 1.002 184 T CB 0.102 68.966 68.868 -0.006 0.000 0.919 184 T HN 0.417 nan 8.240 nan 0.000 0.468 185 Y N 1.330 121.684 120.300 0.089 0.000 2.361 185 Y HA 0.269 4.819 4.550 -0.000 0.000 0.332 185 Y C 1.974 177.888 175.900 0.023 0.000 1.101 185 Y CA -0.942 57.180 58.100 0.036 0.000 1.137 185 Y CB 1.231 39.680 38.460 -0.019 0.000 1.207 185 Y HN 0.739 nan 8.280 nan 0.000 0.463 186 S N 0.243 116.030 115.700 0.146 0.000 2.389 186 S HA -0.338 4.132 4.470 -0.000 0.000 0.231 186 S C 2.069 176.711 174.600 0.071 0.000 1.052 186 S CA 1.892 60.143 58.200 0.084 0.000 1.053 186 S CB -1.404 61.834 63.200 0.063 0.000 0.886 186 S HN 0.973 nan 8.310 nan 0.000 0.456 187 C N 1.705 121.041 119.300 0.060 0.000 2.398 187 C HA 0.158 4.618 4.460 -0.000 0.000 0.276 187 C C 1.428 176.439 174.990 0.034 0.000 1.222 187 C CA -0.592 58.434 59.018 0.012 0.000 1.746 187 C CB -2.051 25.647 27.740 -0.070 0.000 2.039 187 C HN 0.722 nan 8.230 nan 0.000 0.470 188 C N 0.504 119.856 119.300 0.085 0.000 2.712 188 C HA 0.556 5.016 4.460 -0.000 0.000 0.308 188 C C -0.977 174.103 174.990 0.149 0.000 1.201 188 C CA -0.672 58.424 59.018 0.131 0.000 1.554 188 C CB 1.384 29.252 27.740 0.215 0.000 2.117 188 C HN 0.382 nan 8.230 nan 0.000 0.480 189 P HA -0.003 nan 4.420 nan 0.000 0.224 189 P C 0.266 177.577 177.300 0.018 0.000 1.157 189 P CA 1.280 64.407 63.100 0.046 0.000 0.799 189 P CB 0.305 32.011 31.700 0.011 0.000 0.809 190 E N 0.374 120.564 120.200 -0.015 0.000 2.369 190 E HA 0.420 4.770 4.350 -0.000 0.000 0.255 190 E C 0.163 176.736 176.600 -0.045 0.000 1.172 190 E CA -0.470 55.827 56.400 -0.171 0.000 0.932 190 E CB 0.568 29.962 29.700 -0.511 0.000 1.040 190 E HN 0.028 nan 8.360 nan 0.000 0.454 191 A N 1.244 124.001 122.820 -0.106 0.000 2.310 191 A HA 0.494 4.814 4.320 -0.000 0.000 0.299 191 A C -1.190 176.375 177.584 -0.032 0.000 1.147 191 A CA -0.400 51.663 52.037 0.043 0.000 0.818 191 A CB 0.198 19.212 19.000 0.023 0.000 1.096 191 A HN 0.454 nan 8.150 nan 0.000 0.495 192 Y N 0.561 121.003 120.300 0.237 0.000 2.409 192 Y HA 0.437 4.987 4.550 -0.000 0.000 0.339 192 Y C 0.596 176.627 175.900 0.219 0.000 1.033 192 Y CA -0.475 57.777 58.100 0.253 0.000 1.094 192 Y CB 1.528 40.153 38.460 0.276 0.000 1.210 192 Y HN 0.725 nan 8.280 nan 0.000 0.456 193 E N 2.899 123.275 120.200 0.294 0.000 2.283 193 E HA 0.279 4.629 4.350 -0.000 0.000 0.271 193 E C -1.087 175.622 176.600 0.181 0.000 1.031 193 E CA -0.662 55.852 56.400 0.190 0.000 0.868 193 E CB 1.117 30.898 29.700 0.135 0.000 1.094 193 E HN 0.693 nan 8.360 nan 0.000 0.401 194 D N -0.137 120.315 120.400 0.087 0.000 2.570 194 D HA 0.318 4.958 4.640 -0.000 0.000 0.244 194 D C -1.024 175.288 176.300 0.021 0.000 1.178 194 D CA -0.646 53.370 54.000 0.027 0.000 0.881 194 D CB 1.384 42.099 40.800 -0.142 0.000 1.453 194 D HN 0.134 nan 8.370 nan 0.000 0.447 195 V N 0.524 120.450 119.914 0.019 0.000 2.398 195 V HA 0.279 4.399 4.120 -0.000 0.000 0.286 195 V C -0.014 176.068 176.094 -0.020 0.000 1.026 195 V CA -0.590 61.716 62.300 0.010 0.000 0.868 195 V CB 1.291 33.131 31.823 0.028 0.000 0.982 195 V HN 0.576 nan 8.190 nan 0.000 0.443 196 E N 3.766 123.951 120.200 -0.025 0.000 2.109 196 E HA 0.488 4.838 4.350 -0.000 0.000 0.278 196 E C -1.378 175.202 176.600 -0.033 0.000 0.954 196 E CA -0.440 55.937 56.400 -0.038 0.000 0.779 196 E CB 1.625 31.304 29.700 -0.036 0.000 1.093 196 E HN 0.506 nan 8.360 nan 0.000 0.401 197 V N 3.944 123.829 119.914 -0.049 0.000 2.328 197 V HA 0.205 4.325 4.120 -0.000 0.000 0.278 197 V C -0.229 175.847 176.094 -0.030 0.000 1.021 197 V CA -0.644 61.639 62.300 -0.029 0.000 0.838 197 V CB 1.416 33.213 31.823 -0.044 0.000 0.999 197 V HN 0.596 nan 8.190 nan 0.000 0.447 198 S N 5.919 121.608 115.700 -0.017 0.000 2.404 198 S HA 0.449 4.919 4.470 -0.000 0.000 0.309 198 S C -0.352 174.217 174.600 -0.052 0.000 1.076 198 S CA -0.332 57.847 58.200 -0.036 0.000 1.095 198 S CB 0.794 63.977 63.200 -0.028 0.000 0.972 198 S HN 0.571 nan 8.310 nan 0.000 0.484 199 L N 5.213 126.367 121.223 -0.115 0.000 2.288 199 L HA 0.339 4.679 4.340 -0.000 0.000 0.283 199 L C 0.071 176.921 176.870 -0.032 0.000 1.072 199 L CA -0.059 54.645 54.840 -0.226 0.000 0.862 199 L CB -0.016 41.687 42.059 -0.593 0.000 1.245 199 L HN 0.604 nan 8.230 nan 0.000 0.432 200 N N 5.178 123.857 118.700 -0.035 0.000 2.406 200 N HA 0.333 5.073 4.740 -0.000 0.000 0.251 200 N C -1.138 174.392 175.510 0.034 0.000 1.069 200 N CA -0.334 52.708 53.050 -0.013 0.000 0.947 200 N CB 0.441 38.898 38.487 -0.051 0.000 1.111 200 N HN 0.487 nan 8.380 nan 0.000 0.497 201 F N 1.917 121.764 119.950 -0.171 0.000 2.675 201 F HA 0.684 5.211 4.527 -0.000 0.000 0.324 201 F C -0.893 174.884 175.800 -0.039 0.000 1.106 201 F CA -1.268 56.644 58.000 -0.146 0.000 0.970 201 F CB 1.076 39.943 39.000 -0.223 0.000 1.385 201 F HN 0.384 nan 8.300 nan 0.000 0.489 202 R N 0.894 121.432 120.500 0.063 0.000 2.716 202 R HA 0.500 4.840 4.340 -0.000 0.000 0.271 202 R C -1.841 174.651 176.300 0.319 0.000 1.028 202 R CA -1.214 54.905 56.100 0.032 0.000 0.883 202 R CB 1.585 31.860 30.300 -0.040 0.000 1.250 202 R HN 0.761 nan 8.270 nan 0.000 0.465 203 K N 1.800 122.342 120.400 0.237 0.000 2.401 203 K HA 0.102 4.422 4.320 -0.000 0.000 0.278 203 K C -0.641 175.947 176.600 -0.020 0.000 1.018 203 K CA 0.063 56.361 56.287 0.018 0.000 0.981 203 K CB 0.725 33.200 32.500 -0.041 0.000 0.933 203 K HN 0.454 nan 8.250 nan 0.000 0.477 204 K N 2.222 122.577 120.400 -0.074 0.000 2.355 204 K HA 0.250 4.570 4.320 -0.000 0.000 0.270 204 K C 0.194 176.771 176.600 -0.039 0.000 1.003 204 K CA 0.823 57.092 56.287 -0.030 0.000 0.957 204 K CB 0.704 33.186 32.500 -0.029 0.000 0.939 204 K HN 0.891 nan 8.250 nan 0.000 0.482 205 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