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 2zjv_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADRADILYNI RQTSRPDVIP TQRDRPVAVS VSLKFINILE VNEITNEVDV DATA SEQUENCE VFWQQTTWSD RTLAWDSSHS PDQVSVPISS LWVPDLAAYN AISKPEVLTP DATA SEQUENCE QLARVVSDGE VLYMPSIRQR FScDVSGVDT ESGATcRIKI GSWTHHSREI DATA SEQUENCE SVDPTTENSD DSEYFSQYSR FEILDVTQKK NSVTYSCCPE AYEDVEVSLN DATA SEQUENCE FRKKGRSE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 2 D N 0.105 120.477 120.400 -0.046 0.000 2.478 2 D HA 0.472 5.113 4.640 0.003 0.000 0.274 2 D C 0.956 177.208 176.300 -0.079 0.000 1.234 2 D CA -0.546 53.427 54.000 -0.044 0.000 1.069 2 D CB 0.410 41.186 40.800 -0.040 0.000 1.113 2 D HN 0.459 nan 8.370 nan 0.000 0.571 3 R N -0.709 119.752 120.500 -0.066 0.000 2.189 3 R HA -0.008 4.333 4.340 0.003 0.000 0.223 3 R C 1.893 178.135 176.300 -0.097 0.000 1.092 3 R CA 0.971 57.017 56.100 -0.090 0.000 0.989 3 R CB -0.443 29.828 30.300 -0.049 0.000 0.876 3 R HN 0.569 nan 8.270 nan 0.000 0.457 4 A N 1.336 124.114 122.820 -0.069 0.000 1.968 4 A HA -0.141 4.180 4.320 0.003 0.000 0.217 4 A C 1.461 179.022 177.584 -0.037 0.000 1.169 4 A CA 1.350 53.358 52.037 -0.048 0.000 0.638 4 A CB -0.079 18.893 19.000 -0.048 0.000 0.812 4 A HN 0.141 nan 8.150 nan 0.000 0.446 5 D N 0.019 120.373 120.400 -0.077 0.000 2.162 5 D HA -0.029 4.613 4.640 0.003 0.000 0.203 5 D C 1.923 178.173 176.300 -0.083 0.000 0.967 5 D CA 0.902 54.867 54.000 -0.059 0.000 0.840 5 D CB -0.230 40.513 40.800 -0.095 0.000 0.972 5 D HN 0.514 nan 8.370 nan 0.000 0.482 6 I N 0.770 121.186 120.570 -0.257 0.000 2.142 6 I HA -0.240 3.932 4.170 0.003 0.000 0.240 6 I C 2.422 178.321 176.117 -0.364 0.000 1.078 6 I CA 0.840 61.814 61.300 -0.543 0.000 1.343 6 I CB -0.247 37.250 38.000 -0.838 0.000 1.046 6 I HN -0.071 nan 8.210 nan 0.000 0.405 7 L N -0.527 120.569 121.223 -0.212 0.000 2.141 7 L HA -0.241 4.100 4.340 0.003 0.000 0.209 7 L C 2.653 179.492 176.870 -0.051 0.000 1.094 7 L CA 1.350 56.121 54.840 -0.115 0.000 0.763 7 L CB -0.704 41.315 42.059 -0.066 0.000 0.908 7 L HN 0.244 nan 8.230 nan 0.000 0.437 8 Y N 1.011 121.238 120.300 -0.122 0.000 2.114 8 Y HA -0.325 4.227 4.550 0.003 0.000 0.284 8 Y C 2.672 178.529 175.900 -0.072 0.000 1.143 8 Y CA 2.072 60.122 58.100 -0.083 0.000 1.135 8 Y CB -0.419 37.994 38.460 -0.078 0.000 0.980 8 Y HN 0.238 nan 8.280 nan 0.000 0.499 9 N N 1.135 119.804 118.700 -0.052 0.000 2.149 9 N HA -0.221 4.521 4.740 0.003 0.000 0.188 9 N C 1.750 177.176 175.510 -0.139 0.000 1.019 9 N CA 2.069 55.050 53.050 -0.116 0.000 0.857 9 N CB -0.426 38.056 38.487 -0.008 0.000 0.997 9 N HN 0.607 nan 8.380 nan 0.000 0.426 10 I N 0.496 121.000 120.570 -0.109 0.000 2.567 10 I HA -0.169 4.002 4.170 0.003 0.000 0.257 10 I C 2.008 178.078 176.117 -0.078 0.000 1.184 10 I CA 0.640 61.910 61.300 -0.051 0.000 1.451 10 I CB -0.132 37.852 38.000 -0.026 0.000 1.089 10 I HN 0.051 nan 8.210 nan 0.000 0.441 11 R N 0.480 120.882 120.500 -0.163 0.000 2.240 11 R HA -0.001 4.340 4.340 0.003 0.000 0.203 11 R C 1.958 178.144 176.300 -0.190 0.000 1.011 11 R CA 0.585 56.584 56.100 -0.168 0.000 1.007 11 R CB -0.073 30.100 30.300 -0.212 0.000 0.911 11 R HN 0.467 nan 8.270 nan 0.000 0.468 12 Q N -0.529 119.130 119.800 -0.235 0.000 2.226 12 Q HA 0.004 4.345 4.340 0.003 0.000 0.199 12 Q C 2.000 177.951 176.000 -0.081 0.000 0.945 12 Q CA 1.845 57.539 55.803 -0.182 0.000 0.861 12 Q CB -0.365 28.243 28.738 -0.217 0.000 0.953 12 Q HN 0.389 nan 8.270 nan 0.000 0.490 13 T N -1.661 112.862 114.554 -0.052 0.000 2.901 13 T HA 0.061 4.413 4.350 0.003 0.000 0.252 13 T C 1.364 176.071 174.700 0.011 0.000 1.035 13 T CA 0.529 62.625 62.100 -0.006 0.000 1.142 13 T CB -0.286 68.594 68.868 0.021 0.000 0.869 13 T HN 0.077 nan 8.240 nan 0.000 0.442 14 S N 1.829 117.541 115.700 0.020 0.000 2.563 14 S HA 0.146 4.618 4.470 0.003 0.000 0.294 14 S C -0.097 174.531 174.600 0.047 0.000 1.279 14 S CA -0.454 57.777 58.200 0.052 0.000 1.069 14 S CB -0.173 63.064 63.200 0.060 0.000 0.828 14 S HN 0.339 nan 8.310 nan 0.000 0.497 15 R N 5.779 126.324 120.500 0.075 0.000 2.402 15 R HA 0.256 4.597 4.340 0.003 0.000 0.290 15 R C -1.961 174.424 176.300 0.141 0.000 1.321 15 R CA -2.144 54.001 56.100 0.074 0.000 1.283 15 R CB 0.999 31.326 30.300 0.046 0.000 1.111 15 R HN 0.560 nan 8.270 nan 0.000 0.578 16 P HA -0.124 nan 4.420 nan 0.000 0.224 16 P C -0.063 177.361 177.300 0.207 0.000 1.142 16 P CA 1.106 64.300 63.100 0.157 0.000 0.778 16 P CB 0.530 32.267 31.700 0.063 0.000 0.764 17 D N -0.940 119.575 120.400 0.192 0.000 2.479 17 D HA 0.147 4.788 4.640 0.003 0.000 0.218 17 D C -0.165 176.264 176.300 0.215 0.000 1.177 17 D CA 0.031 54.155 54.000 0.206 0.000 0.830 17 D CB 1.239 42.105 40.800 0.111 0.000 1.014 17 D HN 0.024 nan 8.370 nan 0.000 0.503 18 V N 2.347 122.368 119.914 0.178 0.000 2.376 18 V HA 0.269 4.391 4.120 0.003 0.000 0.287 18 V C 0.314 176.243 176.094 -0.276 0.000 1.015 18 V CA -0.938 61.367 62.300 0.007 0.000 0.834 18 V CB 2.382 34.198 31.823 -0.012 0.000 1.001 18 V HN 0.067 nan 8.190 nan 0.000 0.428 19 I N 8.198 128.452 120.570 -0.526 0.000 2.668 19 I HA 0.162 4.334 4.170 0.003 0.000 0.285 19 I C -1.268 174.367 176.117 -0.804 0.000 1.168 19 I CA -1.235 59.290 61.300 -1.292 0.000 1.424 19 I CB 1.402 38.836 38.000 -0.943 0.000 1.377 19 I HN 0.487 nan 8.210 nan 0.000 0.560 20 P HA 0.023 nan 4.420 nan 0.000 0.231 20 P C -0.391 176.727 177.300 -0.303 0.000 1.756 20 P CA -0.157 62.715 63.100 -0.381 0.000 0.990 20 P CB -0.764 30.809 31.700 -0.212 0.000 1.973 21 T N 1.972 116.353 114.554 -0.287 0.000 2.754 21 T HA 0.039 4.391 4.350 0.003 0.000 0.282 21 T C 0.406 175.039 174.700 -0.113 0.000 0.923 21 T CA 0.418 62.405 62.100 -0.190 0.000 1.164 21 T CB -0.094 68.680 68.868 -0.157 0.000 0.873 21 T HN 0.244 nan 8.240 nan 0.000 0.537 22 Q N 3.744 123.495 119.800 -0.082 0.000 2.313 22 Q HA 0.119 4.461 4.340 0.003 0.000 0.266 22 Q C 0.373 176.351 176.000 -0.037 0.000 0.989 22 Q CA -0.233 55.542 55.803 -0.047 0.000 0.890 22 Q CB 0.408 29.130 28.738 -0.027 0.000 1.200 22 Q HN 0.325 nan 8.270 nan 0.000 0.396 23 R N 3.815 124.297 120.500 -0.029 0.000 2.544 23 R HA -0.278 4.064 4.340 0.003 0.000 0.227 23 R C -0.901 175.387 176.300 -0.021 0.000 0.776 23 R CA 1.294 57.381 56.100 -0.021 0.000 0.538 23 R CB -2.090 28.202 30.300 -0.014 0.000 1.265 23 R HN 1.037 nan 8.270 nan 0.000 0.528 24 D N 0.030 120.415 120.400 -0.026 0.000 3.478 24 D HA -0.252 4.389 4.640 0.003 0.000 0.219 24 D C -0.261 176.030 176.300 -0.015 0.000 1.143 24 D CA 2.062 56.050 54.000 -0.020 0.000 1.047 24 D CB 0.009 40.802 40.800 -0.012 0.000 0.820 24 D HN 0.791 nan 8.370 nan 0.000 0.393 25 R N 0.882 121.370 120.500 -0.021 0.000 2.828 25 R HA 0.524 4.865 4.340 0.003 0.000 0.280 25 R C -3.194 173.092 176.300 -0.023 0.000 1.020 25 R CA -1.462 54.631 56.100 -0.012 0.000 0.855 25 R CB 0.521 30.816 30.300 -0.009 0.000 1.278 25 R HN 0.044 nan 8.270 nan 0.000 0.495 26 P HA 0.125 nan 4.420 nan 0.000 0.274 26 P C -0.455 176.826 177.300 -0.031 0.000 1.260 26 P CA -0.500 62.588 63.100 -0.020 0.000 0.793 26 P CB 0.688 32.394 31.700 0.010 0.000 1.048 27 V N 0.433 120.318 119.914 -0.048 0.000 2.370 27 V HA 0.383 4.504 4.120 0.003 0.000 0.279 27 V C 0.714 176.844 176.094 0.060 0.000 1.029 27 V CA -0.774 61.511 62.300 -0.025 0.000 0.870 27 V CB 0.678 32.422 31.823 -0.131 0.000 0.984 27 V HN 0.696 nan 8.190 nan 0.000 0.451 28 A N 5.669 128.548 122.820 0.099 0.000 2.410 28 A HA 0.570 4.892 4.320 0.003 0.000 0.292 28 A C -0.256 177.451 177.584 0.206 0.000 1.232 28 A CA -0.141 51.971 52.037 0.127 0.000 0.893 28 A CB -0.137 18.925 19.000 0.105 0.000 1.131 28 A HN 0.712 nan 8.150 nan 0.000 0.530 29 V N 3.233 123.265 119.914 0.196 0.000 2.409 29 V HA 0.416 4.538 4.120 0.003 0.000 0.291 29 V C 0.205 176.420 176.094 0.202 0.000 1.020 29 V CA -0.468 61.984 62.300 0.254 0.000 0.848 29 V CB 1.510 33.454 31.823 0.201 0.000 0.990 29 V HN 0.831 nan 8.190 nan 0.000 0.430 30 S N 3.577 119.407 115.700 0.217 0.000 2.525 30 S HA 0.819 5.290 4.470 0.003 0.000 0.290 30 S C -0.439 174.262 174.600 0.168 0.000 1.152 30 S CA -0.672 57.625 58.200 0.161 0.000 1.072 30 S CB 1.967 65.247 63.200 0.134 0.000 1.027 30 S HN 0.501 nan 8.310 nan 0.000 0.500 31 V N 1.800 121.793 119.914 0.130 0.000 2.668 31 V HA 0.657 4.779 4.120 0.003 0.000 0.304 31 V C -0.577 175.567 176.094 0.083 0.000 1.071 31 V CA -0.569 61.802 62.300 0.119 0.000 0.894 31 V CB 1.926 33.820 31.823 0.119 0.000 1.008 31 V HN 0.824 nan 8.190 nan 0.000 0.425 32 S N 5.384 121.128 115.700 0.073 0.000 2.756 32 S HA 0.648 5.119 4.470 0.003 0.000 0.303 32 S C -0.891 173.715 174.600 0.011 0.000 1.135 32 S CA -0.523 57.705 58.200 0.048 0.000 1.066 32 S CB 0.614 63.858 63.200 0.073 0.000 1.008 32 S HN 0.608 nan 8.310 nan 0.000 0.482 33 L N 5.043 126.204 121.223 -0.103 0.000 2.313 33 L HA 0.461 4.802 4.340 0.003 0.000 0.282 33 L C 0.135 176.811 176.870 -0.323 0.000 1.092 33 L CA -0.555 54.108 54.840 -0.295 0.000 0.831 33 L CB 0.595 42.191 42.059 -0.772 0.000 1.159 33 L HN 0.438 nan 8.230 nan 0.000 0.442 34 K N 4.983 125.306 120.400 -0.129 0.000 2.290 34 K HA 0.299 4.620 4.320 0.003 0.000 0.250 34 K C -0.572 175.937 176.600 -0.151 0.000 1.092 34 K CA -0.417 55.846 56.287 -0.040 0.000 1.006 34 K CB 0.007 32.584 32.500 0.130 0.000 1.549 34 K HN 0.219 nan 8.250 nan 0.000 0.436 35 F N 2.571 122.555 119.950 0.057 0.000 2.590 35 F HA -0.092 4.437 4.527 0.003 0.000 0.389 35 F C 1.707 177.542 175.800 0.058 0.000 1.049 35 F CA 0.134 58.192 58.000 0.096 0.000 1.199 35 F CB 0.199 39.250 39.000 0.086 0.000 1.058 35 F HN 0.307 nan 8.300 nan 0.000 0.556 36 I N 1.136 121.748 120.570 0.070 0.000 3.039 36 I HA 0.087 4.258 4.170 0.003 0.000 0.270 36 I C 0.798 176.761 176.117 -0.256 0.000 1.150 36 I CA 0.753 61.937 61.300 -0.193 0.000 1.448 36 I CB -0.563 37.188 38.000 -0.416 0.000 1.197 36 I HN 0.512 nan 8.210 nan 0.000 0.450 37 N N 0.020 118.677 118.700 -0.071 0.000 2.934 37 N HA 0.498 5.240 4.740 0.003 0.000 0.253 37 N C -1.562 174.006 175.510 0.097 0.000 1.466 37 N CA -0.382 52.555 53.050 -0.189 0.000 0.858 37 N CB 3.030 41.429 38.487 -0.147 0.000 1.459 37 N HN -0.167 nan 8.380 nan 0.000 0.532 38 I N 2.739 123.372 120.570 0.106 0.000 2.517 38 I HA 0.268 4.440 4.170 0.003 0.000 0.280 38 I C 0.382 176.585 176.117 0.144 0.000 1.061 38 I CA -0.361 60.966 61.300 0.045 0.000 1.091 38 I CB 1.404 39.287 38.000 -0.195 0.000 1.205 38 I HN 0.326 nan 8.210 nan 0.000 0.459 39 L N 3.104 124.392 121.223 0.108 0.000 2.822 39 L HA 0.349 4.690 4.340 0.003 0.000 0.153 39 L C 1.067 178.045 176.870 0.181 0.000 1.695 39 L CA -0.689 54.244 54.840 0.156 0.000 2.336 39 L CB -0.077 42.041 42.059 0.100 0.000 2.854 39 L HN 0.540 nan 8.230 nan 0.000 0.610 40 E N 0.696 120.982 120.200 0.144 0.000 2.900 40 E HA -0.031 4.320 4.350 0.003 0.000 0.259 40 E C -1.541 175.136 176.600 0.129 0.000 0.918 40 E CA -0.019 56.467 56.400 0.143 0.000 0.960 40 E CB 0.439 30.196 29.700 0.095 0.000 0.908 40 E HN 0.237 nan 8.360 nan 0.000 0.511 41 V N 5.713 125.734 119.914 0.178 0.000 2.569 41 V HA 0.237 4.359 4.120 0.003 0.000 0.301 41 V C -0.340 175.849 176.094 0.157 0.000 1.044 41 V CA -0.975 61.413 62.300 0.147 0.000 0.874 41 V CB 1.821 33.735 31.823 0.151 0.000 1.002 41 V HN 0.686 nan 8.190 nan 0.000 0.424 42 N N 3.237 122.006 118.700 0.115 0.000 2.479 42 N HA 0.319 5.061 4.740 0.003 0.000 0.261 42 N C 0.652 176.212 175.510 0.084 0.000 0.979 42 N CA -0.306 52.801 53.050 0.096 0.000 0.930 42 N CB 2.278 40.809 38.487 0.074 0.000 1.172 42 N HN 0.729 nan 8.380 nan 0.000 0.499 43 E N 2.846 123.094 120.200 0.080 0.000 2.208 43 E HA -0.039 4.312 4.350 0.003 0.000 0.193 43 E C 1.401 178.029 176.600 0.045 0.000 0.988 43 E CA 0.626 57.061 56.400 0.059 0.000 0.828 43 E CB 0.341 30.071 29.700 0.051 0.000 0.763 43 E HN 0.609 nan 8.360 nan 0.000 0.478 44 I N 0.964 121.561 120.570 0.045 0.000 2.315 44 I HA -0.179 3.992 4.170 0.003 0.000 0.248 44 I C 2.474 178.613 176.117 0.036 0.000 1.117 44 I CA 1.556 62.878 61.300 0.036 0.000 1.404 44 I CB -1.482 36.538 38.000 0.035 0.000 1.071 44 I HN 0.159 nan 8.210 nan 0.000 0.419 45 T N -3.427 111.153 114.554 0.043 0.000 2.990 45 T HA 0.140 4.491 4.350 0.003 0.000 0.250 45 T C 0.836 175.565 174.700 0.049 0.000 1.041 45 T CA -0.052 62.073 62.100 0.042 0.000 1.010 45 T CB 0.064 68.957 68.868 0.042 0.000 1.003 45 T HN 0.167 nan 8.240 nan 0.000 0.499 46 N N 1.950 120.684 118.700 0.055 0.000 2.815 46 N HA -0.115 4.626 4.740 0.003 0.000 0.248 46 N C -1.057 174.500 175.510 0.080 0.000 1.110 46 N CA 0.714 53.802 53.050 0.064 0.000 0.699 46 N CB -1.196 37.324 38.487 0.056 0.000 1.040 46 N HN 0.758 nan 8.380 nan 0.000 0.555 47 E N -0.294 119.954 120.200 0.080 0.000 2.227 47 E HA 0.701 5.052 4.350 0.003 0.000 0.268 47 E C 0.016 176.672 176.600 0.094 0.000 0.907 47 E CA -1.036 55.416 56.400 0.088 0.000 0.786 47 E CB 2.464 32.203 29.700 0.064 0.000 1.191 47 E HN 0.126 nan 8.360 nan 0.000 0.411 48 V N -1.292 118.689 119.914 0.111 0.000 2.888 48 V HA 0.482 4.604 4.120 0.003 0.000 0.309 48 V C -1.063 175.100 176.094 0.114 0.000 1.114 48 V CA -1.047 61.306 62.300 0.087 0.000 0.940 48 V CB 2.211 34.058 31.823 0.040 0.000 1.021 48 V HN 0.593 nan 8.190 nan 0.000 0.426 49 D N 2.219 122.666 120.400 0.078 0.000 2.274 49 D HA 0.669 5.310 4.640 0.003 0.000 0.239 49 D C -0.907 175.471 176.300 0.130 0.000 1.104 49 D CA 0.154 54.212 54.000 0.097 0.000 0.840 49 D CB 2.011 42.853 40.800 0.069 0.000 1.100 49 D HN 0.586 nan 8.370 nan 0.000 0.477 50 V N 2.994 123.061 119.914 0.256 0.000 2.709 50 V HA 0.372 4.493 4.120 0.003 0.000 0.308 50 V C 0.060 176.412 176.094 0.431 0.000 1.062 50 V CA -0.882 61.624 62.300 0.344 0.000 0.901 50 V CB 2.326 34.416 31.823 0.444 0.000 1.003 50 V HN 0.240 nan 8.190 nan 0.000 0.425 51 V N 5.292 125.402 119.914 0.326 0.000 2.483 51 V HA 0.777 4.898 4.120 0.003 0.000 0.295 51 V C -0.577 175.694 176.094 0.295 0.000 1.035 51 V CA -0.384 62.015 62.300 0.165 0.000 0.896 51 V CB 1.290 33.144 31.823 0.052 0.000 0.986 51 V HN 0.860 nan 8.190 nan 0.000 0.447 52 F N 1.567 121.533 119.950 0.027 0.000 2.741 52 F HA 0.673 5.202 4.527 0.003 0.000 0.311 52 F C -2.001 173.845 175.800 0.076 0.000 1.149 52 F CA -1.597 56.340 58.000 -0.104 0.000 0.930 52 F CB 1.235 40.083 39.000 -0.254 0.000 1.312 52 F HN 0.308 nan 8.300 nan 0.000 0.450 53 W N 2.814 124.135 121.300 0.035 0.000 2.282 53 W HA 0.422 5.084 4.660 0.003 0.000 0.322 53 W C -0.201 176.321 176.519 0.004 0.000 1.011 53 W CA -1.030 56.274 57.345 -0.070 0.000 1.392 53 W CB 1.221 30.622 29.460 -0.098 0.000 1.215 53 W HN 0.721 nan 8.180 nan 0.000 0.394 54 Q N 3.140 123.068 119.800 0.213 0.000 2.381 54 Q HA 0.005 4.346 4.340 0.003 0.000 0.243 54 Q C 0.251 176.287 176.000 0.060 0.000 1.154 54 Q CA 0.100 56.009 55.803 0.176 0.000 0.899 54 Q CB 0.511 29.358 28.738 0.181 0.000 1.396 54 Q HN 0.456 nan 8.270 nan 0.000 0.485 55 Q N 3.450 123.304 119.800 0.091 0.000 2.348 55 Q HA 0.124 4.465 4.340 0.003 0.000 0.251 55 Q C -1.149 174.913 176.000 0.103 0.000 1.113 55 Q CA 0.089 55.933 55.803 0.069 0.000 0.902 55 Q CB 0.590 29.383 28.738 0.092 0.000 1.333 55 Q HN 0.461 nan 8.270 nan 0.000 0.457 56 T N 3.449 118.083 114.554 0.134 0.000 2.794 56 T HA 0.527 4.879 4.350 0.003 0.000 0.280 56 T C -0.610 174.276 174.700 0.311 0.000 0.987 56 T CA -0.540 61.727 62.100 0.278 0.000 0.993 56 T CB 1.655 70.766 68.868 0.405 0.000 0.939 56 T HN 0.519 nan 8.240 nan 0.000 0.449 57 T N 2.140 116.900 114.554 0.342 0.000 2.906 57 T HA 0.826 5.177 4.350 0.003 0.000 0.295 57 T C -1.260 173.705 174.700 0.442 0.000 1.075 57 T CA -1.059 61.155 62.100 0.191 0.000 1.005 57 T CB 1.579 70.494 68.868 0.077 0.000 1.136 57 T HN 0.913 nan 8.240 nan 0.000 0.498 58 W N -0.727 120.635 121.300 0.105 0.000 3.073 58 W HA 0.683 5.344 4.660 0.003 0.000 0.347 58 W C -1.917 174.661 176.519 0.097 0.000 1.059 58 W CA -0.871 56.544 57.345 0.117 0.000 1.075 58 W CB 0.506 30.082 29.460 0.195 0.000 1.467 58 W HN 0.703 nan 8.180 nan 0.000 0.555 59 S N 1.026 116.873 115.700 0.246 0.000 2.503 59 S HA 0.463 4.935 4.470 0.003 0.000 0.301 59 S C -1.732 173.004 174.600 0.227 0.000 1.087 59 S CA -0.434 57.823 58.200 0.095 0.000 1.042 59 S CB 1.135 64.369 63.200 0.056 0.000 1.043 59 S HN 0.503 nan 8.310 nan 0.000 0.489 60 D N 2.843 123.326 120.400 0.138 0.000 2.375 60 D HA 0.273 4.915 4.640 0.003 0.000 0.259 60 D C 1.010 177.357 176.300 0.077 0.000 1.235 60 D CA -0.478 53.621 54.000 0.165 0.000 0.924 60 D CB 0.658 41.620 40.800 0.270 0.000 1.143 60 D HN 0.463 nan 8.370 nan 0.000 0.529 61 R N 0.709 121.235 120.500 0.043 0.000 2.117 61 R HA -0.145 4.196 4.340 0.003 0.000 0.243 61 R C 1.934 178.255 176.300 0.035 0.000 1.143 61 R CA 1.628 57.740 56.100 0.020 0.000 0.968 61 R CB -1.833 28.471 30.300 0.007 0.000 0.863 61 R HN 0.501 nan 8.270 nan 0.000 0.444 62 T N -0.691 113.891 114.554 0.045 0.000 2.897 62 T HA -0.044 4.308 4.350 0.003 0.000 0.271 62 T C 1.989 176.742 174.700 0.087 0.000 1.084 62 T CA 0.987 63.120 62.100 0.054 0.000 1.123 62 T CB -0.231 68.664 68.868 0.045 0.000 0.865 62 T HN 0.215 nan 8.240 nan 0.000 0.496 63 L N 0.633 121.922 121.223 0.110 0.000 2.375 63 L HA 0.389 4.731 4.340 0.003 0.000 0.215 63 L C 1.944 178.956 176.870 0.237 0.000 1.108 63 L CA -0.038 54.904 54.840 0.171 0.000 0.830 63 L CB -0.790 41.373 42.059 0.174 0.000 0.959 63 L HN 0.307 nan 8.230 nan 0.000 0.457 64 A N 0.720 123.604 122.820 0.106 0.000 2.587 64 A HA 0.103 4.424 4.320 0.003 0.000 0.233 64 A C -0.430 177.255 177.584 0.167 0.000 1.049 64 A CA 0.365 52.409 52.037 0.011 0.000 0.754 64 A CB -0.314 18.656 19.000 -0.050 0.000 0.977 64 A HN 0.455 nan 8.150 nan 0.000 0.509 65 W N 0.523 121.821 121.300 -0.003 0.000 3.179 65 W HA 0.668 5.330 4.660 0.002 0.000 0.372 65 W C -1.172 175.342 176.519 -0.009 0.000 1.137 65 W CA -0.743 56.602 57.345 0.000 0.000 1.100 65 W CB 0.696 30.161 29.460 0.009 0.000 1.503 65 W HN 0.445 nan 8.180 nan 0.000 0.601 66 D N 0.897 121.521 120.400 0.373 0.000 2.359 66 D HA 0.208 4.850 4.640 0.003 0.000 0.230 66 D C 0.602 177.066 176.300 0.274 0.000 1.118 66 D CA -0.039 54.064 54.000 0.171 0.000 0.844 66 D CB 1.481 42.357 40.800 0.127 0.000 1.059 66 D HN 0.472 nan 8.370 nan 0.000 0.493 67 S N 1.351 117.067 115.700 0.027 0.000 2.660 67 S HA -0.032 4.439 4.470 0.003 0.000 0.227 67 S C 1.676 176.276 174.600 0.000 0.000 0.948 67 S CA 0.246 58.500 58.200 0.090 0.000 0.948 67 S CB -0.169 62.997 63.200 -0.057 0.000 0.779 67 S HN 0.344 nan 8.310 nan 0.000 0.487 68 S N 2.002 117.646 115.700 -0.094 0.000 2.359 68 S HA -0.206 4.265 4.470 0.003 0.000 0.222 68 S C 0.897 175.261 174.600 -0.394 0.000 1.038 68 S CA 0.994 59.001 58.200 -0.322 0.000 1.051 68 S CB -0.870 62.030 63.200 -0.499 0.000 0.944 68 S HN 0.773 nan 8.310 nan 0.000 0.433 69 H N 1.525 120.638 119.070 0.072 0.000 2.534 69 H HA 0.640 5.197 4.556 0.003 0.000 0.250 69 H C -0.064 175.306 175.328 0.071 0.000 1.256 69 H CA 0.151 56.233 56.048 0.058 0.000 1.000 69 H CB -0.203 29.584 29.762 0.041 0.000 1.801 69 H HN 0.604 nan 8.280 nan 0.000 0.569 70 S N -0.781 115.017 115.700 0.163 0.000 2.595 70 S HA 0.437 4.909 4.470 0.003 0.000 0.270 70 S C -3.331 171.384 174.600 0.191 0.000 1.145 70 S CA -1.494 56.802 58.200 0.160 0.000 0.825 70 S CB 2.286 65.584 63.200 0.163 0.000 1.107 70 S HN -0.128 nan 8.310 nan 0.000 0.461 71 P HA 0.148 nan 4.420 nan 0.000 0.264 71 P C 0.028 177.517 177.300 0.315 0.000 1.179 71 P CA 0.208 63.421 63.100 0.188 0.000 0.763 71 P CB 0.276 32.062 31.700 0.144 0.000 0.806 72 D N 1.182 121.694 120.400 0.186 0.000 2.194 72 D HA -0.045 4.596 4.640 0.003 0.000 0.204 72 D C 0.329 176.694 176.300 0.108 0.000 0.964 72 D CA 1.280 55.335 54.000 0.090 0.000 0.846 72 D CB 0.608 41.408 40.800 0.001 0.000 0.962 72 D HN 0.532 nan 8.370 nan 0.000 0.490 73 Q N -0.184 119.731 119.800 0.192 0.000 2.421 73 Q HA 0.525 4.867 4.340 0.003 0.000 0.280 73 Q C -0.952 175.186 176.000 0.229 0.000 1.085 73 Q CA -0.854 55.067 55.803 0.197 0.000 0.807 73 Q CB 3.458 32.237 28.738 0.069 0.000 1.405 73 Q HN -0.114 nan 8.270 nan 0.000 0.419 74 V N -2.349 117.701 119.914 0.226 0.000 3.087 74 V HA 0.673 4.795 4.120 0.003 0.000 0.306 74 V C -0.773 175.370 176.094 0.081 0.000 1.187 74 V CA -0.856 61.518 62.300 0.123 0.000 0.999 74 V CB 2.051 33.917 31.823 0.071 0.000 1.049 74 V HN 0.712 nan 8.190 nan 0.000 0.431 75 S N 1.706 117.429 115.700 0.038 0.000 2.525 75 S HA 0.856 5.328 4.470 0.003 0.000 0.278 75 S C -0.314 174.294 174.600 0.013 0.000 1.234 75 S CA -0.530 57.683 58.200 0.022 0.000 1.058 75 S CB 1.389 64.594 63.200 0.009 0.000 0.983 75 S HN 0.965 nan 8.310 nan 0.000 0.495 76 V N 3.550 123.470 119.914 0.010 0.000 2.925 76 V HA 0.435 4.556 4.120 0.003 0.000 0.311 76 V C -2.739 173.345 176.094 -0.017 0.000 1.104 76 V CA -2.516 59.783 62.300 -0.002 0.000 0.954 76 V CB 1.738 33.567 31.823 0.009 0.000 1.022 76 V HN 0.553 nan 8.190 nan 0.000 0.427 77 P HA 0.200 nan 4.420 nan 0.000 0.267 77 P C 1.239 178.495 177.300 -0.073 0.000 1.205 77 P CA -0.063 63.012 63.100 -0.042 0.000 0.765 77 P CB 0.378 32.057 31.700 -0.034 0.000 0.828 78 I N 1.425 121.912 120.570 -0.138 0.000 2.530 78 I HA -0.234 3.938 4.170 0.003 0.000 0.257 78 I C 1.389 177.419 176.117 -0.144 0.000 1.179 78 I CA 1.922 63.088 61.300 -0.223 0.000 1.440 78 I CB -0.668 37.053 38.000 -0.465 0.000 1.087 78 I HN 0.212 nan 8.210 nan 0.000 0.440 79 S N -0.323 115.317 115.700 -0.099 0.000 2.561 79 S HA 0.067 4.538 4.470 0.003 0.000 0.225 79 S C 1.579 176.155 174.600 -0.041 0.000 0.977 79 S CA 0.652 58.811 58.200 -0.069 0.000 0.926 79 S CB -0.299 62.870 63.200 -0.053 0.000 0.769 79 S HN 0.493 nan 8.310 nan 0.000 0.533 80 S N 0.858 116.539 115.700 -0.032 0.000 2.557 80 S HA 0.474 4.946 4.470 0.003 0.000 0.223 80 S C -0.212 174.401 174.600 0.022 0.000 0.969 80 S CA -0.502 57.692 58.200 -0.010 0.000 0.927 80 S CB -0.178 63.013 63.200 -0.015 0.000 0.806 80 S HN 0.634 nan 8.310 nan 0.000 0.489 81 L N -3.407 117.835 121.223 0.031 0.000 2.479 81 L HA 0.732 5.074 4.340 0.003 0.000 0.255 81 L C -0.984 175.959 176.870 0.122 0.000 1.026 81 L CA -1.384 53.522 54.840 0.110 0.000 0.842 81 L CB 0.149 42.298 42.059 0.150 0.000 1.444 81 L HN 0.123 nan 8.230 nan 0.000 0.409 82 W N 1.409 122.744 121.300 0.058 0.000 2.190 82 W HA 0.664 5.326 4.660 0.002 0.000 0.330 82 W C -1.087 175.413 176.519 -0.033 0.000 1.299 82 W CA 0.127 57.469 57.345 -0.004 0.000 1.215 82 W CB 0.950 30.398 29.460 -0.019 0.000 1.147 82 W HN 0.445 nan 8.180 nan 0.000 0.563 83 V N 7.610 126.681 119.914 -1.406 0.000 2.925 83 V HA 0.354 4.476 4.120 0.003 0.000 0.311 83 V C -2.009 172.842 176.094 -2.072 0.000 1.104 83 V CA -2.203 59.217 62.300 -1.466 0.000 0.954 83 V CB 2.077 33.489 31.823 -0.685 0.000 1.022 83 V HN 0.460 nan 8.190 nan 0.000 0.427 84 P HA 0.140 nan 4.420 nan 0.000 0.269 84 P C -0.619 176.387 177.300 -0.491 0.000 1.209 84 P CA -0.106 62.381 63.100 -1.020 0.000 0.776 84 P CB 0.333 31.678 31.700 -0.590 0.000 0.876 85 D N 3.508 123.795 120.400 -0.188 0.000 3.134 85 D HA 0.056 4.697 4.640 0.003 0.000 0.248 85 D C 0.020 176.354 176.300 0.057 0.000 1.273 85 D CA -0.059 53.921 54.000 -0.033 0.000 0.904 85 D CB -0.477 40.397 40.800 0.123 0.000 1.089 85 D HN 0.244 nan 8.370 nan 0.000 0.478 86 L N 0.383 121.613 121.223 0.012 0.000 2.483 86 L HA 0.406 4.747 4.340 0.003 0.000 0.275 86 L C 0.655 177.563 176.870 0.064 0.000 1.220 86 L CA -0.102 54.788 54.840 0.085 0.000 0.833 86 L CB 0.586 42.696 42.059 0.085 0.000 1.102 86 L HN 0.299 nan 8.230 nan 0.000 0.490 87 A N 1.752 124.622 122.820 0.082 0.000 2.572 87 A HA 0.790 5.112 4.320 0.003 0.000 0.295 87 A C -1.012 176.605 177.584 0.055 0.000 1.072 87 A CA -0.460 51.566 52.037 -0.019 0.000 0.691 87 A CB 1.638 20.531 19.000 -0.179 0.000 1.291 87 A HN 0.729 nan 8.150 nan 0.000 0.404 88 A N 0.515 123.386 122.820 0.086 0.000 2.253 88 A HA 0.591 4.913 4.320 0.003 0.000 0.316 88 A C 0.060 177.777 177.584 0.222 0.000 1.327 88 A CA -0.447 51.752 52.037 0.270 0.000 0.917 88 A CB -0.405 18.884 19.000 0.481 0.000 1.162 88 A HN 0.857 nan 8.150 nan 0.000 0.535 89 Y N 2.043 122.482 120.300 0.232 0.000 2.256 89 Y HA -0.214 4.337 4.550 0.002 0.000 0.288 89 Y C 2.067 178.079 175.900 0.187 0.000 1.155 89 Y CA 1.791 60.031 58.100 0.234 0.000 1.203 89 Y CB 0.071 38.668 38.460 0.227 0.000 0.980 89 Y HN 0.807 nan 8.280 nan 0.000 0.530 90 N N 0.370 119.295 118.700 0.375 0.000 2.279 90 N HA 0.206 4.948 4.740 0.003 0.000 0.226 90 N C -0.172 175.526 175.510 0.312 0.000 1.126 90 N CA 0.285 53.516 53.050 0.301 0.000 0.846 90 N CB -0.085 38.566 38.487 0.272 0.000 1.050 90 N HN 0.074 nan 8.380 nan 0.000 0.502 91 A N 1.189 124.136 122.820 0.212 0.000 2.388 91 A HA 0.441 4.762 4.320 0.003 0.000 0.257 91 A C 1.133 178.664 177.584 -0.089 0.000 1.095 91 A CA -0.678 51.327 52.037 -0.054 0.000 0.791 91 A CB 0.020 18.944 19.000 -0.126 0.000 1.029 91 A HN 0.507 nan 8.150 nan 0.000 0.489 92 I N -0.043 120.431 120.570 -0.159 0.000 4.081 92 I HA 0.317 4.489 4.170 0.003 0.000 0.333 92 I C 0.270 176.316 176.117 -0.119 0.000 1.413 92 I CA 0.247 61.490 61.300 -0.095 0.000 1.110 92 I CB -0.006 37.968 38.000 -0.042 0.000 1.082 92 I HN 0.464 nan 8.210 nan 0.000 0.402 93 S N 0.393 115.988 115.700 -0.174 0.000 2.556 93 S HA 0.488 4.959 4.470 0.003 0.000 0.271 93 S C -0.663 173.838 174.600 -0.166 0.000 1.135 93 S CA -0.963 57.149 58.200 -0.147 0.000 0.858 93 S CB 1.938 65.058 63.200 -0.133 0.000 1.114 93 S HN 0.141 nan 8.310 nan 0.000 0.468 94 K N 1.740 122.061 120.400 -0.132 0.000 2.440 94 K HA 0.218 4.539 4.320 0.003 0.000 0.270 94 K C -2.429 174.099 176.600 -0.121 0.000 0.980 94 K CA -1.152 55.058 56.287 -0.128 0.000 0.953 94 K CB -0.323 32.115 32.500 -0.105 0.000 0.925 94 K HN 0.537 nan 8.250 nan 0.000 0.497 95 P HA 0.064 nan 4.420 nan 0.000 0.275 95 P C -0.763 176.485 177.300 -0.087 0.000 1.276 95 P CA 0.026 63.075 63.100 -0.085 0.000 0.782 95 P CB 0.363 32.037 31.700 -0.043 0.000 0.851 96 E N 3.519 123.661 120.200 -0.098 0.000 2.052 96 E HA 0.201 4.553 4.350 0.003 0.000 0.283 96 E C -0.567 175.975 176.600 -0.096 0.000 1.071 96 E CA -0.664 55.685 56.400 -0.084 0.000 0.851 96 E CB 0.358 30.014 29.700 -0.073 0.000 1.066 96 E HN 0.170 nan 8.360 nan 0.000 0.396 97 V N 7.538 127.407 119.914 -0.075 0.000 2.397 97 V HA -0.007 4.115 4.120 0.003 0.000 0.262 97 V C 1.252 177.308 176.094 -0.063 0.000 1.047 97 V CA 0.115 62.371 62.300 -0.074 0.000 1.003 97 V CB 0.440 32.243 31.823 -0.033 0.000 1.037 97 V HN 0.814 nan 8.190 nan 0.000 0.480 98 L N 3.715 124.893 121.223 -0.074 0.000 2.492 98 L HA 0.095 4.436 4.340 0.003 0.000 0.223 98 L C 1.224 178.061 176.870 -0.054 0.000 1.132 98 L CA 0.445 55.254 54.840 -0.053 0.000 0.850 98 L CB -0.410 41.626 42.059 -0.038 0.000 0.966 98 L HN 0.811 nan 8.230 nan 0.000 0.454 99 T N -3.310 111.199 114.554 -0.074 0.000 2.940 99 T HA 0.530 4.882 4.350 0.003 0.000 0.288 99 T C -2.600 172.071 174.700 -0.048 0.000 1.033 99 T CA -2.183 59.866 62.100 -0.084 0.000 1.033 99 T CB 1.505 70.281 68.868 -0.154 0.000 1.079 99 T HN -0.260 nan 8.240 nan 0.000 0.496 100 P HA 0.122 nan 4.420 nan 0.000 0.262 100 P C -0.403 176.918 177.300 0.034 0.000 1.182 100 P CA 0.015 63.108 63.100 -0.012 0.000 0.761 100 P CB 0.152 31.839 31.700 -0.023 0.000 0.795 101 Q N 2.243 122.075 119.800 0.054 0.000 3.184 101 Q HA 0.212 4.554 4.340 0.003 0.000 0.288 101 Q C -0.475 175.565 176.000 0.067 0.000 1.412 101 Q CA 0.042 55.916 55.803 0.118 0.000 0.991 101 Q CB -0.437 28.339 28.738 0.062 0.000 1.688 101 Q HN 0.403 nan 8.270 nan 0.000 0.554 102 L N 0.371 121.662 121.223 0.114 0.000 2.346 102 L HA 0.805 5.146 4.340 0.003 0.000 0.276 102 L C -0.303 176.647 176.870 0.133 0.000 1.006 102 L CA -0.989 53.887 54.840 0.060 0.000 0.817 102 L CB 1.692 43.768 42.059 0.028 0.000 1.272 102 L HN 0.223 nan 8.230 nan 0.000 0.421 103 A N 2.236 125.088 122.820 0.053 0.000 2.356 103 A HA 0.816 5.137 4.320 0.003 0.000 0.323 103 A C -0.787 176.813 177.584 0.026 0.000 1.119 103 A CA -0.664 51.424 52.037 0.085 0.000 0.790 103 A CB 1.521 20.515 19.000 -0.010 0.000 1.273 103 A HN 0.659 nan 8.150 nan 0.000 0.452 104 R N 0.802 121.302 120.500 -0.000 0.000 2.207 104 R HA 0.528 4.870 4.340 0.003 0.000 0.334 104 R C -1.379 174.891 176.300 -0.050 0.000 1.013 104 R CA -0.017 56.073 56.100 -0.018 0.000 0.858 104 R CB 0.560 30.841 30.300 -0.031 0.000 1.094 104 R HN 0.433 nan 8.270 nan 0.000 0.457 105 V N 5.525 125.448 119.914 0.016 0.000 2.384 105 V HA 0.412 4.533 4.120 0.003 0.000 0.287 105 V C -0.162 175.961 176.094 0.048 0.000 1.020 105 V CA -0.910 61.409 62.300 0.032 0.000 0.850 105 V CB 1.697 33.608 31.823 0.147 0.000 0.987 105 V HN 0.451 nan 8.190 nan 0.000 0.436 106 V N 3.905 123.753 119.914 -0.110 0.000 2.617 106 V HA 0.213 4.334 4.120 0.003 0.000 0.298 106 V C 1.525 177.264 176.094 -0.591 0.000 1.048 106 V CA 0.356 62.508 62.300 -0.247 0.000 0.964 106 V CB 1.886 33.586 31.823 -0.204 0.000 1.004 106 V HN 1.073 nan 8.190 nan 0.000 0.466 107 S N 1.340 116.418 115.700 -1.037 0.000 2.488 107 S HA -0.188 4.283 4.470 0.003 0.000 0.246 107 S C 1.098 175.215 174.600 -0.804 0.000 0.992 107 S CA 1.391 58.566 58.200 -1.708 0.000 0.963 107 S CB -0.438 61.776 63.200 -1.644 0.000 0.754 107 S HN 0.958 nan 8.310 nan 0.000 0.519 108 D N -0.138 119.981 120.400 -0.468 0.000 2.328 108 D HA 0.211 4.852 4.640 0.003 0.000 0.221 108 D C 1.365 177.556 176.300 -0.182 0.000 1.072 108 D CA 0.585 54.424 54.000 -0.269 0.000 0.850 108 D CB -0.279 40.404 40.800 -0.195 0.000 0.922 108 D HN 0.589 nan 8.370 nan 0.000 0.516 109 G N 0.425 109.110 108.800 -0.191 0.000 2.195 109 G HA2 -0.244 3.717 3.960 0.003 0.000 0.246 109 G HA3 -0.244 3.717 3.960 0.003 0.000 0.246 109 G C 0.073 174.909 174.900 -0.107 0.000 0.984 109 G CA -0.227 44.820 45.100 -0.089 0.000 0.633 109 G HN 0.320 nan 8.290 nan 0.000 0.525 110 E N 0.491 120.600 120.200 -0.153 0.000 2.344 110 E HA 0.455 4.807 4.350 0.003 0.000 0.270 110 E C 0.203 176.639 176.600 -0.273 0.000 1.021 110 E CA 0.032 56.319 56.400 -0.188 0.000 0.887 110 E CB 1.630 31.238 29.700 -0.153 0.000 0.997 110 E HN 0.282 nan 8.360 nan 0.000 0.429 111 V N 4.627 124.244 119.914 -0.495 0.000 2.555 111 V HA 0.344 4.466 4.120 0.003 0.000 0.302 111 V C -0.414 175.255 176.094 -0.709 0.000 1.038 111 V CA -0.983 60.899 62.300 -0.696 0.000 0.887 111 V CB 1.729 32.814 31.823 -1.230 0.000 0.991 111 V HN 0.422 nan 8.190 nan 0.000 0.434 112 L N 5.318 126.299 121.223 -0.404 0.000 2.349 112 L HA 0.673 5.014 4.340 0.003 0.000 0.278 112 L C -1.603 175.241 176.870 -0.042 0.000 0.996 112 L CA -0.453 54.262 54.840 -0.209 0.000 0.825 112 L CB 1.476 43.470 42.059 -0.108 0.000 1.243 112 L HN 0.652 nan 8.230 nan 0.000 0.412 113 Y N 6.370 126.614 120.300 -0.094 0.000 2.327 113 Y HA 0.619 5.171 4.550 0.003 0.000 0.325 113 Y C -1.259 174.667 175.900 0.044 0.000 0.999 113 Y CA -1.294 56.819 58.100 0.021 0.000 1.195 113 Y CB 1.669 40.249 38.460 0.201 0.000 1.132 113 Y HN 0.738 nan 8.280 nan 0.000 0.455 114 M N 10.758 130.165 119.600 -0.322 0.000 1.986 114 M HA 0.410 4.892 4.480 0.003 0.000 0.247 114 M C -3.090 172.929 176.300 -0.469 0.000 0.851 114 M CA -1.608 53.481 55.300 -0.352 0.000 0.785 114 M CB 1.032 33.517 32.600 -0.191 0.000 1.554 114 M HN 0.400 nan 8.290 nan 0.000 0.361 115 P HA 0.237 nan 4.420 nan 0.000 0.282 115 P C -0.936 176.200 177.300 -0.273 0.000 1.259 115 P CA -0.304 62.531 63.100 -0.442 0.000 0.826 115 P CB 1.641 33.053 31.700 -0.480 0.000 1.064 116 S N 1.707 117.278 115.700 -0.215 0.000 2.475 116 S HA 0.493 4.965 4.470 0.003 0.000 0.281 116 S C -0.202 174.290 174.600 -0.180 0.000 1.198 116 S CA -0.723 57.455 58.200 -0.037 0.000 1.063 116 S CB -0.657 62.570 63.200 0.045 0.000 0.972 116 S HN 0.254 nan 8.310 nan 0.000 0.486 117 I N 4.133 124.454 120.570 -0.415 0.000 2.465 117 I HA 0.474 4.645 4.170 0.003 0.000 0.291 117 I C -0.184 175.567 176.117 -0.611 0.000 1.014 117 I CA -0.934 60.023 61.300 -0.571 0.000 1.093 117 I CB 2.102 39.657 38.000 -0.741 0.000 1.267 117 I HN 0.539 nan 8.210 nan 0.000 0.431 118 R N 5.657 125.989 120.500 -0.280 0.000 2.288 118 R HA 0.506 4.847 4.340 0.003 0.000 0.326 118 R C -1.081 175.174 176.300 -0.075 0.000 0.959 118 R CA -0.180 55.849 56.100 -0.118 0.000 0.834 118 R CB 1.082 31.344 30.300 -0.063 0.000 1.157 118 R HN 0.715 nan 8.270 nan 0.000 0.470 119 Q N 2.504 122.326 119.800 0.037 0.000 2.501 119 Q HA 0.460 4.801 4.340 0.003 0.000 0.288 119 Q C -1.409 174.488 176.000 -0.171 0.000 1.051 119 Q CA -1.152 54.589 55.803 -0.104 0.000 0.788 119 Q CB 2.003 30.638 28.738 -0.172 0.000 1.469 119 Q HN 0.593 nan 8.270 nan 0.000 0.416 120 R N 1.631 121.910 120.500 -0.368 0.000 2.437 120 R HA 0.524 4.866 4.340 0.003 0.000 0.310 120 R C -1.525 174.514 176.300 -0.436 0.000 0.955 120 R CA -0.153 55.806 56.100 -0.236 0.000 0.851 120 R CB 0.740 30.976 30.300 -0.107 0.000 1.161 120 R HN 0.424 nan 8.270 nan 0.000 0.446 121 F N 0.408 120.392 119.950 0.058 0.000 2.594 121 F HA 0.431 4.959 4.527 0.001 0.000 0.335 121 F C 0.498 176.325 175.800 0.045 0.000 1.058 121 F CA -0.791 57.241 58.000 0.053 0.000 0.981 121 F CB 2.164 41.196 39.000 0.052 0.000 1.289 121 F HN 0.287 nan 8.300 nan 0.000 0.490 122 S N 1.313 117.166 115.700 0.255 0.000 2.474 122 S HA 0.753 5.225 4.470 0.003 0.000 0.321 122 S C -0.771 173.923 174.600 0.156 0.000 1.080 122 S CA -0.400 57.895 58.200 0.158 0.000 1.106 122 S CB -0.282 62.988 63.200 0.118 0.000 0.984 122 S HN 0.831 nan 8.310 nan 0.000 0.464 123 c N 2.270 120.944 118.600 0.123 0.000 3.293 123 c HA 0.639 5.211 4.570 0.003 0.000 0.362 123 c C -0.731 173.400 174.090 0.069 0.000 1.539 123 c CA -1.008 55.374 56.329 0.090 0.000 1.201 123 c CB 0.382 42.939 42.510 0.078 0.000 1.770 123 c HN 0.640 nan 8.230 nan 0.000 0.440 124 D N 0.436 120.864 120.400 0.046 0.000 2.359 124 D HA 0.429 5.070 4.640 0.003 0.000 0.250 124 D C 0.813 177.125 176.300 0.020 0.000 1.264 124 D CA 0.080 54.094 54.000 0.023 0.000 0.911 124 D CB 0.884 41.684 40.800 0.001 0.000 1.056 124 D HN 0.430 nan 8.370 nan 0.000 0.499 125 V N 2.542 122.472 119.914 0.027 0.000 3.471 125 V HA -0.011 4.111 4.120 0.003 0.000 0.258 125 V C 1.062 177.130 176.094 -0.043 0.000 1.192 125 V CA 0.441 62.753 62.300 0.021 0.000 1.116 125 V CB -0.577 31.291 31.823 0.074 0.000 0.792 125 V HN 0.662 nan 8.190 nan 0.000 0.459 126 S N 1.411 117.092 115.700 -0.031 0.000 2.558 126 S HA 0.347 4.819 4.470 0.003 0.000 0.291 126 S C 1.298 175.848 174.600 -0.083 0.000 1.306 126 S CA 0.554 58.729 58.200 -0.040 0.000 1.056 126 S CB 0.595 63.780 63.200 -0.025 0.000 0.836 126 S HN 1.447 nan 8.310 nan 0.000 0.504 127 G N 1.164 109.919 108.800 -0.076 0.000 2.157 127 G HA2 -0.283 3.678 3.960 0.003 0.000 0.248 127 G HA3 -0.283 3.678 3.960 0.003 0.000 0.248 127 G C 0.550 175.363 174.900 -0.145 0.000 0.979 127 G CA 0.183 45.224 45.100 -0.098 0.000 0.650 127 G HN 1.489 nan 8.290 nan 0.000 0.529 128 V N 0.290 120.111 119.914 -0.155 0.000 2.594 128 V HA 0.046 4.167 4.120 0.003 0.000 0.253 128 V C 1.441 177.506 176.094 -0.048 0.000 1.069 128 V CA 2.567 64.754 62.300 -0.189 0.000 1.082 128 V CB 0.043 31.812 31.823 -0.090 0.000 0.680 128 V HN 0.370 nan 8.190 nan 0.000 0.469 129 D N 0.845 121.233 120.400 -0.021 0.000 3.071 129 D HA 0.212 4.854 4.640 0.003 0.000 0.259 129 D C 0.266 176.552 176.300 -0.024 0.000 1.331 129 D CA 0.569 54.567 54.000 -0.004 0.000 0.861 129 D CB -0.105 40.701 40.800 0.010 0.000 1.059 129 D HN 0.718 nan 8.370 nan 0.000 0.486 130 T N -4.173 110.354 114.554 -0.044 0.000 2.841 130 T HA 0.255 4.607 4.350 0.003 0.000 0.296 130 T C 1.033 175.703 174.700 -0.050 0.000 1.166 130 T CA -0.692 61.381 62.100 -0.044 0.000 1.007 130 T CB 2.121 70.958 68.868 -0.051 0.000 1.253 130 T HN -0.069 nan 8.240 nan 0.000 0.511 131 E N 0.548 120.722 120.200 -0.042 0.000 2.051 131 E HA -0.169 4.182 4.350 0.003 0.000 0.192 131 E C 2.039 178.606 176.600 -0.055 0.000 0.991 131 E CA 1.842 58.217 56.400 -0.042 0.000 0.799 131 E CB -0.244 29.437 29.700 -0.033 0.000 0.748 131 E HN 0.740 nan 8.360 nan 0.000 0.449 132 S N -0.217 115.447 115.700 -0.060 0.000 2.419 132 S HA 0.037 4.509 4.470 0.003 0.000 0.233 132 S C 1.171 175.711 174.600 -0.101 0.000 1.016 132 S CA 0.888 59.047 58.200 -0.070 0.000 0.974 132 S CB -0.569 62.594 63.200 -0.063 0.000 0.786 132 S HN 0.620 nan 8.310 nan 0.000 0.492 133 G N 0.745 109.472 108.800 -0.122 0.000 2.782 133 G HA2 0.272 4.234 3.960 0.003 0.000 0.228 133 G HA3 0.272 4.234 3.960 0.003 0.000 0.228 133 G C -0.200 174.547 174.900 -0.255 0.000 1.372 133 G CA -0.400 44.580 45.100 -0.200 0.000 0.862 133 G HN 1.466 nan 8.290 nan 0.000 0.547 134 A N -0.955 121.596 122.820 -0.448 0.000 2.311 134 A HA 0.938 5.260 4.320 0.003 0.000 0.334 134 A C 0.242 177.600 177.584 -0.377 0.000 1.139 134 A CA 0.533 52.321 52.037 -0.415 0.000 0.830 134 A CB 1.617 20.313 19.000 -0.507 0.000 1.234 134 A HN 1.620 nan 8.150 nan 0.000 0.483 135 T N 0.818 115.268 114.554 -0.174 0.000 2.809 135 T HA 0.414 4.766 4.350 0.003 0.000 0.284 135 T C -0.880 173.819 174.700 -0.001 0.000 0.992 135 T CA -0.238 61.821 62.100 -0.068 0.000 0.957 135 T CB 0.794 69.624 68.868 -0.064 0.000 0.942 135 T HN 0.810 nan 8.240 nan 0.000 0.439 136 c N 5.160 123.798 118.600 0.063 0.000 2.281 136 c HA 0.562 5.133 4.570 0.003 0.000 0.325 136 c C 0.230 174.286 174.090 -0.056 0.000 1.282 136 c CA -0.812 55.537 56.329 0.033 0.000 1.640 136 c CB -0.472 42.082 42.510 0.073 0.000 2.288 136 c HN 0.845 nan 8.230 nan 0.000 0.507 137 R N 5.731 126.204 120.500 -0.045 0.000 2.221 137 R HA 0.534 4.875 4.340 0.003 0.000 0.327 137 R C -0.655 175.585 176.300 -0.099 0.000 1.033 137 R CA -0.409 55.657 56.100 -0.057 0.000 0.887 137 R CB 0.890 31.178 30.300 -0.020 0.000 1.057 137 R HN 0.629 nan 8.270 nan 0.000 0.455 138 I N 3.742 124.225 120.570 -0.144 0.000 2.354 138 I HA 0.228 4.399 4.170 0.003 0.000 0.286 138 I C 0.145 176.231 176.117 -0.051 0.000 1.007 138 I CA -0.536 60.629 61.300 -0.226 0.000 1.167 138 I CB 1.322 39.034 38.000 -0.481 0.000 1.320 138 I HN 0.397 nan 8.210 nan 0.000 0.458 139 K N 7.816 128.257 120.400 0.068 0.000 2.253 139 K HA 0.638 4.960 4.320 0.003 0.000 0.277 139 K C -1.082 175.723 176.600 0.341 0.000 1.053 139 K CA -0.353 56.021 56.287 0.146 0.000 0.892 139 K CB 0.969 33.522 32.500 0.087 0.000 1.102 139 K HN 0.542 nan 8.250 nan 0.000 0.469 140 I N 2.744 123.485 120.570 0.285 0.000 2.569 140 I HA 0.599 4.770 4.170 0.003 0.000 0.296 140 I C 0.198 176.546 176.117 0.384 0.000 1.028 140 I CA -0.832 60.668 61.300 0.333 0.000 1.082 140 I CB 2.279 40.394 38.000 0.191 0.000 1.264 140 I HN 0.830 nan 8.210 nan 0.000 0.429 141 G N 2.241 111.304 108.800 0.438 0.000 2.356 141 G HA2 0.268 4.229 3.960 0.003 0.000 0.294 141 G HA3 0.268 4.229 3.960 0.003 0.000 0.294 141 G C -1.459 173.660 174.900 0.365 0.000 1.423 141 G CA -0.592 44.758 45.100 0.417 0.000 0.806 141 G HN 0.509 nan 8.290 nan 0.000 0.527 142 S N -0.501 115.407 115.700 0.347 0.000 2.549 142 S HA 0.120 4.592 4.470 0.003 0.000 0.286 142 S C 0.892 175.737 174.600 0.409 0.000 1.314 142 S CA 0.092 58.500 58.200 0.347 0.000 1.062 142 S CB 0.236 63.647 63.200 0.352 0.000 0.865 142 S HN 0.615 nan 8.310 nan 0.000 0.498 143 W N 3.766 125.136 121.300 0.117 0.000 2.640 143 W HA -0.005 4.656 4.660 0.001 0.000 0.268 143 W C 1.295 177.863 176.519 0.081 0.000 1.263 143 W CA 1.194 58.531 57.345 -0.012 0.000 1.344 143 W CB -0.063 29.331 29.460 -0.110 0.000 1.093 143 W HN 0.915 nan 8.180 nan 0.000 0.603 144 T N -3.858 110.854 114.554 0.263 0.000 3.058 144 T HA 0.167 4.519 4.350 0.003 0.000 0.278 144 T C -0.647 174.065 174.700 0.019 0.000 0.974 144 T CA -0.107 62.073 62.100 0.133 0.000 0.893 144 T CB -0.197 68.684 68.868 0.021 0.000 1.138 144 T HN -0.097 nan 8.240 nan 0.000 0.529 145 H N 2.699 121.886 119.070 0.196 0.000 2.504 145 H HA 0.553 5.110 4.556 0.002 0.000 0.322 145 H C 0.306 175.455 175.328 -0.299 0.000 1.055 145 H CA -0.729 55.263 56.048 -0.093 0.000 1.231 145 H CB 0.669 30.408 29.762 -0.038 0.000 1.417 145 H HN 0.521 nan 8.280 nan 0.000 0.472 146 H N -0.564 118.260 119.070 -0.410 0.000 2.408 146 H HA 0.151 4.709 4.556 0.002 0.000 0.345 146 H C 1.436 176.618 175.328 -0.244 0.000 1.547 146 H CA -0.377 55.247 56.048 -0.708 0.000 1.447 146 H CB 0.296 29.606 29.762 -0.753 0.000 1.686 146 H HN 0.534 nan 8.280 nan 0.000 0.625 147 S N -0.312 115.423 115.700 0.059 0.000 2.407 147 S HA -0.273 4.199 4.470 0.003 0.000 0.235 147 S C 1.734 176.405 174.600 0.119 0.000 1.036 147 S CA 1.481 59.728 58.200 0.078 0.000 1.013 147 S CB -0.429 62.792 63.200 0.035 0.000 0.820 147 S HN 0.669 nan 8.310 nan 0.000 0.476 148 R N 0.969 121.638 120.500 0.282 0.000 2.313 148 R HA 0.239 4.581 4.340 0.003 0.000 0.199 148 R C 1.947 178.291 176.300 0.072 0.000 0.958 148 R CA 0.948 57.160 56.100 0.186 0.000 1.047 148 R CB 0.029 30.475 30.300 0.243 0.000 0.955 148 R HN 0.671 nan 8.270 nan 0.000 0.481 149 E N -0.806 119.369 120.200 -0.042 0.000 2.367 149 E HA 0.220 4.572 4.350 0.003 0.000 0.204 149 E C -0.008 176.547 176.600 -0.075 0.000 0.840 149 E CA 0.303 56.641 56.400 -0.104 0.000 1.051 149 E CB 0.987 30.589 29.700 -0.164 0.000 1.051 149 E HN 0.077 nan 8.360 nan 0.000 0.509 150 I N 1.443 122.004 120.570 -0.016 0.000 2.569 150 I HA 0.165 4.337 4.170 0.003 0.000 0.290 150 I C -0.977 175.179 176.117 0.064 0.000 1.088 150 I CA -0.800 60.516 61.300 0.027 0.000 1.047 150 I CB 2.302 40.349 38.000 0.080 0.000 1.237 150 I HN -0.076 nan 8.210 nan 0.000 0.421 151 S N 5.490 121.233 115.700 0.072 0.000 2.669 151 S HA 0.560 5.032 4.470 0.003 0.000 0.315 151 S C -0.572 174.089 174.600 0.101 0.000 1.106 151 S CA -0.713 57.536 58.200 0.081 0.000 1.107 151 S CB 1.078 64.316 63.200 0.063 0.000 0.990 151 S HN 0.410 nan 8.310 nan 0.000 0.471 152 V N 0.176 120.160 119.914 0.116 0.000 2.385 152 V HA 0.656 4.777 4.120 0.003 0.000 0.269 152 V C -0.997 175.160 176.094 0.106 0.000 1.043 152 V CA -0.427 61.948 62.300 0.126 0.000 0.906 152 V CB 0.139 32.053 31.823 0.152 0.000 0.995 152 V HN 0.750 nan 8.190 nan 0.000 0.467 153 D N 6.604 127.064 120.400 0.100 0.000 2.629 153 D HA 0.485 5.126 4.640 0.003 0.000 0.250 153 D C -2.802 173.547 176.300 0.082 0.000 1.126 153 D CA -1.100 52.949 54.000 0.082 0.000 0.852 153 D CB 2.433 43.276 40.800 0.071 0.000 1.335 153 D HN 0.480 nan 8.370 nan 0.000 0.518 154 P HA 0.011 nan 4.420 nan 0.000 0.267 154 P C -0.194 177.144 177.300 0.064 0.000 1.205 154 P CA -0.236 62.904 63.100 0.066 0.000 0.765 154 P CB 0.419 32.151 31.700 0.054 0.000 0.828 155 T N 2.867 117.463 114.554 0.069 0.000 4.622 155 T HA 0.062 4.414 4.350 0.003 0.000 0.223 155 T C 0.733 175.466 174.700 0.056 0.000 0.939 155 T CA 0.171 62.310 62.100 0.065 0.000 1.070 155 T CB -1.534 67.377 68.868 0.072 0.000 1.391 155 T HN 0.501 nan 8.240 nan 0.000 1.063 156 T N 1.791 116.374 114.554 0.048 0.000 2.905 156 T HA 0.202 4.554 4.350 0.003 0.000 0.299 156 T C -0.063 174.660 174.700 0.039 0.000 1.024 156 T CA -0.566 61.558 62.100 0.041 0.000 1.151 156 T CB 0.168 69.056 68.868 0.034 0.000 0.987 156 T HN 0.780 nan 8.240 nan 0.000 0.535 157 E N 1.419 121.642 120.200 0.038 0.000 2.478 157 E HA 0.123 4.475 4.350 0.003 0.000 0.293 157 E C -1.194 175.425 176.600 0.032 0.000 1.011 157 E CA -1.053 55.368 56.400 0.035 0.000 0.834 157 E CB 0.501 30.227 29.700 0.043 0.000 1.226 157 E HN 0.416 nan 8.360 nan 0.000 0.419 158 N N 2.046 120.761 118.700 0.024 0.000 3.059 158 N HA -0.011 4.731 4.740 0.003 0.000 0.321 158 N C -0.491 175.030 175.510 0.018 0.000 1.224 158 N CA 0.405 53.465 53.050 0.018 0.000 1.197 158 N CB 0.485 38.980 38.487 0.012 0.000 1.453 158 N HN 0.451 nan 8.380 nan 0.000 0.544 159 S N 0.153 115.869 115.700 0.025 0.000 2.681 159 S HA 0.121 4.592 4.470 0.003 0.000 0.270 159 S C -0.381 174.223 174.600 0.007 0.000 1.209 159 S CA -0.654 57.561 58.200 0.025 0.000 0.988 159 S CB 1.336 64.567 63.200 0.053 0.000 1.006 159 S HN 0.311 nan 8.310 nan 0.000 0.558 160 D N 0.230 120.621 120.400 -0.016 0.000 2.274 160 D HA 0.301 4.943 4.640 0.003 0.000 0.239 160 D C 0.386 176.675 176.300 -0.018 0.000 1.104 160 D CA -0.376 53.601 54.000 -0.037 0.000 0.840 160 D CB 0.900 41.651 40.800 -0.082 0.000 1.100 160 D HN 0.417 nan 8.370 nan 0.000 0.477 161 D N 1.524 121.922 120.400 -0.003 0.000 2.263 161 D HA -0.134 4.507 4.640 0.003 0.000 0.208 161 D C 0.969 177.279 176.300 0.016 0.000 0.971 161 D CA 0.693 54.708 54.000 0.024 0.000 0.867 161 D CB 0.221 41.017 40.800 -0.005 0.000 0.929 161 D HN 0.256 nan 8.370 nan 0.000 0.492 162 S N -0.441 115.246 115.700 -0.022 0.000 2.650 162 S HA 0.018 4.490 4.470 0.003 0.000 0.240 162 S C 1.295 175.894 174.600 -0.002 0.000 1.007 162 S CA -0.410 57.793 58.200 0.004 0.000 0.984 162 S CB 0.284 63.455 63.200 -0.047 0.000 0.910 162 S HN 0.069 nan 8.310 nan 0.000 0.509 163 E N 0.041 120.177 120.200 -0.107 0.000 2.130 163 E HA -0.181 4.171 4.350 0.003 0.000 0.196 163 E C 0.017 176.345 176.600 -0.453 0.000 0.998 163 E CA 1.473 57.675 56.400 -0.329 0.000 0.806 163 E CB 0.017 29.416 29.700 -0.502 0.000 0.738 163 E HN 0.744 nan 8.360 nan 0.000 0.459 164 Y N -1.677 118.629 120.300 0.010 0.000 2.682 164 Y HA 0.218 4.769 4.550 0.002 0.000 0.251 164 Y C -0.518 175.330 175.900 -0.086 0.000 1.172 164 Y CA -0.763 57.282 58.100 -0.091 0.000 1.186 164 Y CB 0.191 38.467 38.460 -0.307 0.000 1.216 164 Y HN -0.045 nan 8.280 nan 0.000 0.540 165 F N 1.172 121.109 119.950 -0.022 0.000 2.438 165 F HA 0.333 4.861 4.527 0.002 0.000 0.356 165 F C 0.986 176.772 175.800 -0.024 0.000 1.099 165 F CA -0.619 57.370 58.000 -0.019 0.000 1.185 165 F CB 0.705 39.703 39.000 -0.003 0.000 1.115 165 F HN -0.134 nan 8.300 nan 0.000 0.526 166 S N 5.104 120.449 115.700 -0.592 0.000 2.575 166 S HA -0.072 4.399 4.470 0.003 0.000 0.295 166 S C 1.200 175.619 174.600 -0.301 0.000 1.267 166 S CA 0.022 57.993 58.200 -0.382 0.000 1.074 166 S CB 0.288 63.286 63.200 -0.336 0.000 0.829 166 S HN 0.848 nan 8.310 nan 0.000 0.497 167 Q N 3.996 123.603 119.800 -0.322 0.000 2.435 167 Q HA -0.081 4.261 4.340 0.003 0.000 0.207 167 Q C 0.160 175.898 176.000 -0.437 0.000 0.956 167 Q CA 1.261 56.842 55.803 -0.369 0.000 0.917 167 Q CB -0.236 28.181 28.738 -0.533 0.000 0.997 167 Q HN 0.928 nan 8.270 nan 0.000 0.497 168 Y N 0.859 121.147 120.300 -0.021 0.000 2.457 168 Y HA 0.285 4.837 4.550 0.002 0.000 0.263 168 Y C 0.927 176.816 175.900 -0.019 0.000 1.164 168 Y CA -0.489 57.602 58.100 -0.015 0.000 1.274 168 Y CB 0.502 38.950 38.460 -0.021 0.000 1.097 168 Y HN 0.025 nan 8.280 nan 0.000 0.523 169 S N 0.521 116.247 115.700 0.043 0.000 2.585 169 S HA 0.138 4.609 4.470 0.003 0.000 0.273 169 S C 1.443 176.107 174.600 0.106 0.000 1.339 169 S CA -0.517 57.727 58.200 0.073 0.000 1.028 169 S CB 0.848 64.042 63.200 -0.009 0.000 0.906 169 S HN 0.442 nan 8.310 nan 0.000 0.528 170 R N 1.317 121.833 120.500 0.027 0.000 2.237 170 R HA 0.060 4.402 4.340 0.003 0.000 0.219 170 R C -0.400 175.664 176.300 -0.392 0.000 1.080 170 R CA 0.822 56.769 56.100 -0.255 0.000 0.995 170 R CB -0.062 29.918 30.300 -0.534 0.000 0.875 170 R HN 0.544 nan 8.270 nan 0.000 0.462 171 F N 0.039 120.133 119.950 0.240 0.000 2.594 171 F HA 0.283 4.811 4.527 0.002 0.000 0.335 171 F C 0.153 176.123 175.800 0.283 0.000 1.058 171 F CA -1.234 56.926 58.000 0.268 0.000 0.981 171 F CB 1.134 40.346 39.000 0.352 0.000 1.289 171 F HN -0.123 nan 8.300 nan 0.000 0.490 172 E N 0.830 121.209 120.200 0.297 0.000 2.293 172 E HA 0.451 4.803 4.350 0.003 0.000 0.270 172 E C -1.583 174.904 176.600 -0.189 0.000 0.879 172 E CA -0.855 55.561 56.400 0.025 0.000 0.756 172 E CB 2.100 31.828 29.700 0.047 0.000 1.208 172 E HN 0.314 nan 8.360 nan 0.000 0.428 173 I N 4.355 124.619 120.570 -0.509 0.000 2.452 173 I HA 0.026 4.198 4.170 0.003 0.000 0.287 173 I C 1.187 177.181 176.117 -0.206 0.000 1.079 173 I CA -0.076 60.964 61.300 -0.433 0.000 1.387 173 I CB 0.320 37.983 38.000 -0.561 0.000 1.404 173 I HN 0.807 nan 8.210 nan 0.000 0.522 174 L N 3.980 125.123 121.223 -0.134 0.000 2.145 174 L HA 0.129 4.470 4.340 0.003 0.000 0.201 174 L C 0.221 177.037 176.870 -0.089 0.000 1.075 174 L CA 0.862 55.646 54.840 -0.093 0.000 0.773 174 L CB 0.049 42.061 42.059 -0.078 0.000 0.936 174 L HN 0.607 nan 8.230 nan 0.000 0.451 175 D N -1.739 118.603 120.400 -0.098 0.000 2.787 175 D HA 0.323 4.964 4.640 0.003 0.000 0.215 175 D C -1.476 174.774 176.300 -0.084 0.000 1.246 175 D CA -0.189 53.764 54.000 -0.077 0.000 0.798 175 D CB 2.124 42.890 40.800 -0.057 0.000 1.649 175 D HN -0.293 nan 8.370 nan 0.000 0.507 176 V N 2.831 122.714 119.914 -0.052 0.000 2.407 176 V HA 0.709 4.830 4.120 0.003 0.000 0.291 176 V C -0.001 176.101 176.094 0.013 0.000 1.018 176 V CA -0.458 61.830 62.300 -0.021 0.000 0.842 176 V CB 1.491 33.348 31.823 0.057 0.000 0.996 176 V HN 0.745 nan 8.190 nan 0.000 0.426 177 T N 2.064 116.623 114.554 0.009 0.000 2.887 177 T HA 0.711 5.063 4.350 0.003 0.000 0.288 177 T C -0.845 173.871 174.700 0.025 0.000 1.021 177 T CA -0.833 61.276 62.100 0.014 0.000 1.000 177 T CB 2.146 71.012 68.868 -0.002 0.000 1.034 177 T HN 0.549 nan 8.240 nan 0.000 0.467 178 Q N 1.528 121.345 119.800 0.029 0.000 2.347 178 Q HA 0.374 4.715 4.340 0.003 0.000 0.265 178 Q C -0.920 175.095 176.000 0.024 0.000 1.024 178 Q CA -0.644 55.177 55.803 0.031 0.000 0.731 178 Q CB 2.325 31.087 28.738 0.041 0.000 1.245 178 Q HN 0.593 nan 8.270 nan 0.000 0.472 179 K N 2.771 123.181 120.400 0.018 0.000 2.185 179 K HA 0.291 4.613 4.320 0.003 0.000 0.269 179 K C -0.693 175.919 176.600 0.019 0.000 0.987 179 K CA -0.445 55.851 56.287 0.014 0.000 0.865 179 K CB 1.171 33.675 32.500 0.005 0.000 1.090 179 K HN 0.347 nan 8.250 nan 0.000 0.450 180 K N 3.229 123.643 120.400 0.023 0.000 2.118 180 K HA 0.186 4.508 4.320 0.003 0.000 0.264 180 K C -0.741 175.870 176.600 0.019 0.000 1.000 180 K CA -0.208 56.097 56.287 0.030 0.000 0.929 180 K CB 0.790 33.312 32.500 0.037 0.000 1.021 180 K HN 0.735 nan 8.250 nan 0.000 0.463 181 N N -0.339 118.374 118.700 0.021 0.000 2.934 181 N HA 0.204 4.946 4.740 0.003 0.000 0.253 181 N C -1.997 173.521 175.510 0.013 0.000 1.466 181 N CA -0.723 52.330 53.050 0.004 0.000 0.858 181 N CB 2.116 40.592 38.487 -0.018 0.000 1.459 181 N HN 0.367 nan 8.380 nan 0.000 0.532 182 S N 1.098 116.793 115.700 -0.007 0.000 2.680 182 S HA 0.440 4.912 4.470 0.003 0.000 0.262 182 S C -1.572 172.998 174.600 -0.050 0.000 1.138 182 S CA -0.466 57.735 58.200 0.002 0.000 1.072 182 S CB 0.519 63.723 63.200 0.006 0.000 1.097 182 S HN 0.248 nan 8.310 nan 0.000 0.468 183 V N 3.687 123.553 119.914 -0.080 0.000 2.815 183 V HA 0.689 4.811 4.120 0.003 0.000 0.314 183 V C 0.258 176.137 176.094 -0.358 0.000 1.064 183 V CA -0.626 61.519 62.300 -0.259 0.000 0.952 183 V CB 2.284 33.867 31.823 -0.400 0.000 1.020 183 V HN 0.811 nan 8.190 nan 0.000 0.439 184 T N 2.165 116.451 114.554 -0.446 0.000 2.918 184 T HA 0.738 5.090 4.350 0.003 0.000 0.286 184 T C -1.179 173.157 174.700 -0.606 0.000 1.026 184 T CA -0.214 61.692 62.100 -0.324 0.000 1.031 184 T CB 1.250 70.038 68.868 -0.134 0.000 1.046 184 T HN 0.471 nan 8.240 nan 0.000 0.479 185 Y N -0.242 120.075 120.300 0.028 0.000 2.662 185 Y HA 0.382 4.933 4.550 0.002 0.000 0.335 185 Y C 1.290 177.180 175.900 -0.015 0.000 1.066 185 Y CA -1.243 56.842 58.100 -0.025 0.000 1.116 185 Y CB 1.265 39.663 38.460 -0.103 0.000 1.308 185 Y HN 0.631 nan 8.280 nan 0.000 0.502 186 S N -1.211 114.588 115.700 0.165 0.000 2.871 186 S HA 0.049 4.520 4.470 0.003 0.000 0.254 186 S C 0.668 175.305 174.600 0.061 0.000 1.088 186 S CA 0.207 58.457 58.200 0.082 0.000 1.166 186 S CB -1.323 61.914 63.200 0.063 0.000 0.826 186 S HN 0.770 nan 8.310 nan 0.000 0.471 187 C N -1.539 117.804 119.300 0.072 0.000 2.854 187 C HA 0.584 5.046 4.460 0.003 0.000 0.524 187 C C 0.515 175.541 174.990 0.059 0.000 1.332 187 C CA -0.354 58.688 59.018 0.041 0.000 2.553 187 C CB -0.315 27.425 27.740 0.001 0.000 3.360 187 C HN 0.612 nan 8.230 nan 0.000 0.541 188 C N 1.659 121.019 119.300 0.100 0.000 2.797 188 C HA 0.595 5.056 4.460 0.003 0.000 0.306 188 C C -1.496 173.548 174.990 0.091 0.000 1.207 188 C CA -0.701 58.382 59.018 0.109 0.000 1.507 188 C CB 1.656 29.512 27.740 0.194 0.000 2.028 188 C HN 0.392 nan 8.230 nan 0.000 0.475 189 P HA -0.035 nan 4.420 nan 0.000 0.231 189 P C 0.217 177.501 177.300 -0.028 0.000 1.168 189 P CA 1.179 64.278 63.100 -0.001 0.000 0.779 189 P CB 0.226 31.913 31.700 -0.022 0.000 0.844 190 E N 1.035 121.207 120.200 -0.047 0.000 2.392 190 E HA 0.397 4.749 4.350 0.003 0.000 0.259 190 E C -0.076 176.510 176.600 -0.024 0.000 1.108 190 E CA -0.622 55.685 56.400 -0.155 0.000 0.916 190 E CB 0.673 30.105 29.700 -0.447 0.000 0.989 190 E HN -0.024 nan 8.360 nan 0.000 0.432 191 A N 1.811 124.584 122.820 -0.078 0.000 2.301 191 A HA 0.460 4.782 4.320 0.003 0.000 0.312 191 A C -1.336 176.268 177.584 0.033 0.000 1.182 191 A CA -0.631 51.416 52.037 0.016 0.000 0.826 191 A CB 0.234 19.222 19.000 -0.021 0.000 1.134 191 A HN 0.518 nan 8.150 nan 0.000 0.501 192 Y N 1.310 121.670 120.300 0.100 0.000 2.342 192 Y HA 0.307 4.859 4.550 0.003 0.000 0.338 192 Y C 0.607 176.594 175.900 0.144 0.000 0.965 192 Y CA -0.264 57.952 58.100 0.192 0.000 1.159 192 Y CB 1.276 39.935 38.460 0.332 0.000 1.157 192 Y HN 0.704 nan 8.280 nan 0.000 0.486 193 E N 2.672 123.015 120.200 0.238 0.000 2.366 193 E HA 0.258 4.610 4.350 0.003 0.000 0.266 193 E C -0.923 175.807 176.600 0.216 0.000 1.051 193 E CA -0.242 56.261 56.400 0.172 0.000 0.884 193 E CB 0.842 30.617 29.700 0.125 0.000 1.006 193 E HN 0.689 nan 8.360 nan 0.000 0.417 194 D N -0.773 119.713 120.400 0.144 0.000 2.579 194 D HA 0.448 5.090 4.640 0.003 0.000 0.257 194 D C -1.475 174.886 176.300 0.102 0.000 1.176 194 D CA -0.764 53.328 54.000 0.153 0.000 0.914 194 D CB 1.177 42.009 40.800 0.053 0.000 1.431 194 D HN 0.144 nan 8.370 nan 0.000 0.454 195 V N 0.428 120.409 119.914 0.111 0.000 2.525 195 V HA 0.359 4.481 4.120 0.003 0.000 0.299 195 V C -0.720 175.408 176.094 0.056 0.000 1.034 195 V CA -0.750 61.596 62.300 0.076 0.000 0.863 195 V CB 1.502 33.376 31.823 0.085 0.000 0.999 195 V HN 0.534 nan 8.190 nan 0.000 0.423 196 E N 3.668 123.886 120.200 0.029 0.000 2.146 196 E HA 0.505 4.857 4.350 0.003 0.000 0.282 196 E C -1.167 175.439 176.600 0.009 0.000 0.989 196 E CA -0.526 55.881 56.400 0.012 0.000 0.799 196 E CB 2.488 32.188 29.700 -0.001 0.000 1.088 196 E HN 0.397 nan 8.360 nan 0.000 0.397 197 V N 2.856 122.769 119.914 -0.001 0.000 2.370 197 V HA 0.158 4.280 4.120 0.003 0.000 0.283 197 V C -0.079 176.014 176.094 -0.000 0.000 1.023 197 V CA -0.548 61.766 62.300 0.024 0.000 0.857 197 V CB 1.598 33.452 31.823 0.052 0.000 0.985 197 V HN 0.587 nan 8.190 nan 0.000 0.443 198 S N 5.492 121.187 115.700 -0.008 0.000 2.438 198 S HA 0.535 5.006 4.470 0.003 0.000 0.293 198 S C -0.451 174.089 174.600 -0.100 0.000 1.141 198 S CA -0.334 57.837 58.200 -0.048 0.000 1.080 198 S CB 1.013 64.192 63.200 -0.036 0.000 0.978 198 S HN 0.565 nan 8.310 nan 0.000 0.479 199 L N 5.297 126.413 121.223 -0.178 0.000 2.283 199 L HA 0.411 4.752 4.340 0.003 0.000 0.281 199 L C -0.200 176.638 176.870 -0.054 0.000 1.033 199 L CA -0.129 54.514 54.840 -0.328 0.000 0.848 199 L CB 0.245 41.862 42.059 -0.738 0.000 1.226 199 L HN 0.617 nan 8.230 nan 0.000 0.429 200 N N 5.083 123.742 118.700 -0.069 0.000 2.414 200 N HA 0.488 5.230 4.740 0.003 0.000 0.256 200 N C -1.320 174.201 175.510 0.018 0.000 1.029 200 N CA -0.355 52.672 53.050 -0.039 0.000 0.948 200 N CB 0.591 39.029 38.487 -0.081 0.000 1.102 200 N HN 0.495 nan 8.380 nan 0.000 0.496 201 F N 1.502 121.332 119.950 -0.199 0.000 2.685 201 F HA 0.646 5.175 4.527 0.004 0.000 0.315 201 F C -1.020 174.750 175.800 -0.051 0.000 1.126 201 F CA -1.262 56.636 58.000 -0.169 0.000 0.950 201 F CB 1.014 39.865 39.000 -0.248 0.000 1.360 201 F HN 0.400 nan 8.300 nan 0.000 0.469 202 R N 0.527 121.049 120.500 0.036 0.000 2.752 202 R HA 0.560 4.902 4.340 0.003 0.000 0.271 202 R C -1.706 174.784 176.300 0.316 0.000 1.026 202 R CA -1.292 54.834 56.100 0.044 0.000 0.901 202 R CB 1.630 31.907 30.300 -0.039 0.000 1.243 202 R HN 0.692 nan 8.270 nan 0.000 0.463 203 K N 1.256 121.784 120.400 0.213 0.000 2.258 203 K HA 0.185 4.507 4.320 0.003 0.000 0.264 203 K C -0.385 176.215 176.600 -0.001 0.000 1.007 203 K CA -0.213 56.093 56.287 0.030 0.000 0.941 203 K CB 0.836 33.312 32.500 -0.038 0.000 0.966 203 K HN 0.353 nan 8.250 nan 0.000 0.480 204 K N -0.440 119.927 120.400 -0.054 0.000 2.148 204 K HA 0.260 4.582 4.320 0.003 0.000 0.239 204 K C 0.484 177.065 176.600 -0.032 0.000 1.018 204 K CA -0.058 56.217 56.287 -0.021 0.000 0.923 204 K CB 0.910 33.404 32.500 -0.009 0.000 1.117 204 K HN 0.763 nan 8.250 nan 0.000 0.477 205 G N 1.317 110.106 108.800 -0.017 0.000 2.305 205 G HA2 -0.319 3.643 3.960 0.003 0.000 0.287 205 G HA3 -0.319 3.643 3.960 0.003 0.000 0.287 205 G C -0.271 174.619 174.900 -0.017 0.000 1.036 205 G CA 0.334 45.424 45.100 -0.016 0.000 0.887 205 G HN 0.430 nan 8.290 nan 0.000 0.505 206 R N 0.042 120.533 120.500 -0.015 0.000 2.410 206 R HA 0.430 4.772 4.340 0.003 0.000 0.288 206 R C 0.588 176.881 176.300 -0.011 0.000 1.051 206 R CA -0.286 55.806 56.100 -0.014 0.000 1.021 206 R CB 0.580 30.872 30.300 -0.014 0.000 1.032 206 R HN 0.238 nan 8.270 nan 0.000 0.481 207 S N 3.052 118.746 115.700 -0.010 0.000 2.546 207 S HA -0.008 4.463 4.470 0.003 0.000 0.290 207 S C 0.151 174.745 174.600 -0.009 0.000 1.262 207 S CA -0.115 58.080 58.200 -0.009 0.000 1.083 207 S CB 0.361 63.556 63.200 -0.008 0.000 0.859 207 S HN 0.376 nan 8.310 nan 0.000 0.495 208 E N 0.000 120.195 120.200 -0.009 0.000 2.725 208 E HA 0.000 4.352 4.350 0.003 0.000 0.291 208 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 208 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440