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 3nc3_1_A DATA FIRST_RESID 5 DATA SEQUENCE IKLFSVLSDQ FQNNPYAYFS QLREEDPVHY EESIDSYFIS RYHDVRYILQ DATA SEQUENCE HPDIFTTKSL VERAEPVMRX XXXXXXXXXX XXAKRRIVVR SFIGDALDHL DATA SEQUENCE SPLIKQNAEN LLAPYLERGK SDLVNDFGKT FAVCVTMDML GLDKRDHEKI DATA SEQUENCE SEWHSGVADF ITSISQSPEA RAHSLWCSEQ LSQYLMPVIK ERRVNPGSDL DATA SEQUENCE ISILCTXXXX XXALSDKDIL ALILNVLLAA TEPADKTLAL MIYHLLNNPE DATA SEQUENCE QMNDVLADRS LVPRAIAETL RYKPPVQLIP RQLSQDTVVG GMEIKKDTIV DATA SEQUENCE FCMIGAANRD PEAFEQPDVF NIHREDLGIK SAFSGAARHL AFGSGIHNCV DATA SEQUENCE GTAFAKNEIE IVANIVLDKM RNIRLEEDFC YAESGLYTRG PVSLLVAFD 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.247 176.117 0.216 0.000 1.063 5 I CA 0.000 61.385 61.300 0.141 0.000 1.566 5 I CB 0.000 38.063 38.000 0.104 0.000 1.214 6 K N 1.054 121.572 120.400 0.195 0.000 2.393 6 K HA 0.809 5.150 4.320 0.035 0.000 0.193 6 K C 2.004 178.719 176.600 0.191 0.000 1.026 6 K CA 1.629 58.048 56.287 0.219 0.000 1.064 6 K CB -0.745 31.835 32.500 0.132 0.000 0.833 6 K HN 2.229 nan 8.250 nan 0.000 0.521 7 L N -0.870 120.459 121.223 0.178 0.000 2.395 7 L HA 0.492 4.854 4.340 0.035 0.000 0.218 7 L C 1.408 178.371 176.870 0.156 0.000 1.130 7 L CA 0.464 55.381 54.840 0.129 0.000 0.826 7 L CB -1.151 40.971 42.059 0.105 0.000 0.941 7 L HN 0.550 nan 8.230 nan 0.000 0.451 8 F N 0.637 120.631 119.950 0.073 0.000 2.418 8 F HA 0.508 5.058 4.527 0.037 0.000 0.341 8 F C 0.817 176.608 175.800 -0.014 0.000 1.120 8 F CA -0.058 57.940 58.000 -0.003 0.000 1.232 8 F CB 1.136 40.110 39.000 -0.043 0.000 1.175 8 F HN 0.033 nan 8.300 nan 0.000 0.569 9 S N 4.558 119.655 115.700 -1.006 0.000 2.454 9 S HA 0.408 4.899 4.470 0.035 0.000 0.306 9 S C 0.312 174.246 174.600 -1.110 0.000 1.100 9 S CA -0.586 57.156 58.200 -0.763 0.000 1.087 9 S CB 1.095 63.971 63.200 -0.541 0.000 1.019 9 S HN 0.809 nan 8.310 nan 0.000 0.480 10 V N 4.460 123.759 119.914 -1.026 0.000 3.602 10 V HA 0.334 4.475 4.120 0.035 0.000 0.289 10 V C 0.598 176.015 176.094 -1.128 0.000 1.265 10 V CA 0.729 62.117 62.300 -1.520 0.000 1.202 10 V CB -1.177 29.602 31.823 -1.741 0.000 1.012 10 V HN 0.809 nan 8.190 nan 0.000 0.431 11 L N 0.764 121.562 121.223 -0.710 0.000 2.906 11 L HA 0.349 4.710 4.340 0.035 0.000 0.255 11 L C 1.021 177.729 176.870 -0.270 0.000 1.166 11 L CA 0.136 54.728 54.840 -0.413 0.000 0.977 11 L CB 0.282 42.126 42.059 -0.358 0.000 1.313 11 L HN 0.442 nan 8.230 nan 0.000 0.549 12 S N -1.651 113.857 115.700 -0.320 0.000 2.601 12 S HA 0.152 4.644 4.470 0.035 0.000 0.271 12 S C 0.643 175.189 174.600 -0.089 0.000 1.305 12 S CA -0.753 57.305 58.200 -0.237 0.000 1.022 12 S CB 1.528 64.494 63.200 -0.391 0.000 0.940 12 S HN 0.054 nan 8.310 nan 0.000 0.525 13 D N 1.129 121.490 120.400 -0.065 0.000 2.133 13 D HA -0.208 4.453 4.640 0.035 0.000 0.192 13 D C 1.852 178.158 176.300 0.011 0.000 1.001 13 D CA 1.816 55.804 54.000 -0.020 0.000 0.844 13 D CB -0.415 40.373 40.800 -0.020 0.000 0.944 13 D HN 0.829 nan 8.370 nan 0.000 0.447 14 Q N -0.687 119.125 119.800 0.020 0.000 2.045 14 Q HA -0.210 4.151 4.340 0.035 0.000 0.206 14 Q C 2.182 178.247 176.000 0.108 0.000 0.991 14 Q CA 1.501 57.359 55.803 0.092 0.000 0.851 14 Q CB -0.299 28.527 28.738 0.146 0.000 0.911 14 Q HN 0.322 nan 8.270 nan 0.000 0.418 15 F N 0.659 120.545 119.950 -0.107 0.000 2.146 15 F HA -0.155 4.391 4.527 0.032 0.000 0.298 15 F C 2.358 178.115 175.800 -0.071 0.000 1.096 15 F CA 1.761 59.665 58.000 -0.159 0.000 1.275 15 F CB -0.111 38.729 39.000 -0.267 0.000 1.008 15 F HN 0.139 nan 8.300 nan 0.000 0.480 16 Q N 0.230 120.083 119.800 0.089 0.000 2.291 16 Q HA -0.219 4.143 4.340 0.035 0.000 0.205 16 Q C 2.070 178.040 176.000 -0.050 0.000 0.970 16 Q CA 1.221 57.040 55.803 0.028 0.000 0.876 16 Q CB -0.337 28.438 28.738 0.061 0.000 0.935 16 Q HN 0.377 nan 8.270 nan 0.000 0.455 17 N N 1.078 119.759 118.700 -0.031 0.000 2.043 17 N HA -0.161 4.600 4.740 0.035 0.000 0.193 17 N C -0.049 175.436 175.510 -0.043 0.000 1.037 17 N CA 1.351 54.388 53.050 -0.022 0.000 0.851 17 N CB 0.033 38.528 38.487 0.014 0.000 1.027 17 N HN 0.179 nan 8.380 nan 0.000 0.422 18 N N -0.847 117.807 118.700 -0.077 0.000 2.732 18 N HA 0.304 5.065 4.740 0.035 0.000 0.247 18 N C -2.496 172.807 175.510 -0.344 0.000 1.305 18 N CA -1.319 51.666 53.050 -0.108 0.000 0.762 18 N CB 1.446 39.903 38.487 -0.049 0.000 1.361 18 N HN -0.153 nan 8.380 nan 0.000 0.545 19 P HA -0.090 nan 4.420 nan 0.000 0.219 19 P C 0.492 176.795 177.300 -1.662 0.000 1.146 19 P CA 1.190 63.412 63.100 -1.463 0.000 0.808 19 P CB 0.008 31.009 31.700 -1.164 0.000 0.779 20 Y N -0.713 119.031 120.300 -0.926 0.000 2.439 20 Y HA 0.032 4.603 4.550 0.035 0.000 0.292 20 Y C 2.400 177.975 175.900 -0.543 0.000 1.130 20 Y CA 0.768 58.410 58.100 -0.763 0.000 1.254 20 Y CB -1.156 37.117 38.460 -0.311 0.000 1.000 20 Y HN -0.072 nan 8.280 nan 0.000 0.554 21 A N -1.571 120.982 122.820 -0.445 0.000 2.206 21 A HA -0.008 4.333 4.320 0.035 0.000 0.211 21 A C 0.870 178.033 177.584 -0.701 0.000 1.158 21 A CA 0.885 52.587 52.037 -0.558 0.000 0.761 21 A CB -0.609 17.960 19.000 -0.719 0.000 0.801 21 A HN 0.564 nan 8.150 nan 0.000 0.473 22 Y N -3.590 116.507 120.300 -0.338 0.000 2.432 22 Y HA 0.242 4.809 4.550 0.029 0.000 0.252 22 Y C 1.384 177.297 175.900 0.022 0.000 1.097 22 Y CA -0.780 57.210 58.100 -0.183 0.000 1.250 22 Y CB 0.089 38.464 38.460 -0.143 0.000 1.245 22 Y HN 0.218 nan 8.280 nan 0.000 0.522 23 F N 0.081 120.112 119.950 0.136 0.000 2.126 23 F HA -0.247 4.299 4.527 0.031 0.000 0.299 23 F C 2.582 178.443 175.800 0.101 0.000 1.096 23 F CA 1.440 59.515 58.000 0.125 0.000 1.255 23 F CB -1.160 37.890 39.000 0.084 0.000 0.997 23 F HN -0.006 nan 8.300 nan 0.000 0.479 24 S N -0.796 115.055 115.700 0.252 0.000 2.348 24 S HA -0.234 4.257 4.470 0.035 0.000 0.221 24 S C 2.124 176.801 174.600 0.128 0.000 1.033 24 S CA 1.263 59.558 58.200 0.159 0.000 1.010 24 S CB -0.361 62.897 63.200 0.097 0.000 0.891 24 S HN 0.462 nan 8.310 nan 0.000 0.442 25 Q N -0.017 119.844 119.800 0.102 0.000 2.226 25 Q HA -0.079 4.282 4.340 0.035 0.000 0.204 25 Q C 2.081 178.158 176.000 0.128 0.000 0.975 25 Q CA 0.992 56.848 55.803 0.089 0.000 0.866 25 Q CB -0.112 28.656 28.738 0.050 0.000 0.915 25 Q HN 0.527 nan 8.270 nan 0.000 0.440 26 L N 0.142 121.471 121.223 0.177 0.000 2.005 26 L HA -0.112 4.249 4.340 0.035 0.000 0.207 26 L C 1.147 178.123 176.870 0.177 0.000 1.072 26 L CA 0.869 55.824 54.840 0.193 0.000 0.744 26 L CB -0.135 42.076 42.059 0.253 0.000 0.895 26 L HN 0.138 nan 8.230 nan 0.000 0.433 27 R N 0.018 120.618 120.500 0.168 0.000 2.863 27 R HA 0.010 4.371 4.340 0.035 0.000 0.273 27 R C 0.655 177.026 176.300 0.119 0.000 1.057 27 R CA 0.218 56.399 56.100 0.135 0.000 1.191 27 R CB 0.112 30.485 30.300 0.122 0.000 1.104 27 R HN 0.192 nan 8.270 nan 0.000 0.519 28 E N -0.845 119.417 120.200 0.102 0.000 5.086 28 E HA -0.390 3.981 4.350 0.035 0.000 0.187 28 E C 1.084 177.736 176.600 0.086 0.000 1.056 28 E CA 2.003 58.455 56.400 0.086 0.000 2.105 28 E CB -0.690 29.057 29.700 0.079 0.000 1.787 28 E HN 0.810 nan 8.360 nan 0.000 0.445 29 E N -0.218 120.043 120.200 0.101 0.000 2.399 29 E HA 0.022 4.393 4.350 0.035 0.000 0.206 29 E C -0.344 176.333 176.600 0.128 0.000 0.812 29 E CA 0.459 56.920 56.400 0.102 0.000 1.138 29 E CB 0.861 30.616 29.700 0.093 0.000 1.140 29 E HN 0.061 nan 8.360 nan 0.000 0.536 30 D N -0.203 120.293 120.400 0.161 0.000 2.714 30 D HA 0.161 4.822 4.640 0.035 0.000 0.264 30 D C -2.281 174.158 176.300 0.232 0.000 1.231 30 D CA -1.679 52.446 54.000 0.208 0.000 0.802 30 D CB 1.181 42.153 40.800 0.287 0.000 1.319 30 D HN -0.079 nan 8.370 nan 0.000 0.528 31 P HA -0.071 nan 4.420 nan 0.000 0.215 31 P C 0.574 178.003 177.300 0.215 0.000 1.157 31 P CA 0.619 63.824 63.100 0.175 0.000 0.863 31 P CB 0.410 32.184 31.700 0.124 0.000 0.787 32 V N 0.998 121.043 119.914 0.218 0.000 2.112 32 V HA 0.054 4.195 4.120 0.035 0.000 0.271 32 V C 0.505 176.861 176.094 0.437 0.000 1.465 32 V CA -0.622 61.840 62.300 0.271 0.000 1.419 32 V CB -1.553 30.346 31.823 0.127 0.000 1.409 32 V HN 0.258 nan 8.190 nan 0.000 0.495 33 H N 3.134 122.414 119.070 0.349 0.000 2.955 33 H HA 0.082 4.656 4.556 0.029 0.000 0.290 33 H C -0.695 174.848 175.328 0.358 0.000 1.047 33 H CA -0.141 56.091 56.048 0.307 0.000 1.484 33 H CB 0.379 30.261 29.762 0.200 0.000 1.501 33 H HN 0.585 nan 8.280 nan 0.000 0.521 34 Y N 4.520 124.655 120.300 -0.275 0.000 2.425 34 Y HA 0.025 4.594 4.550 0.031 0.000 0.331 34 Y C 0.002 175.617 175.900 -0.476 0.000 1.157 34 Y CA -0.454 57.351 58.100 -0.492 0.000 1.372 34 Y CB 0.591 38.750 38.460 -0.501 0.000 1.253 34 Y HN 0.631 nan 8.280 nan 0.000 0.536 35 E N 4.513 124.216 120.200 -0.829 0.000 2.070 35 E HA 0.145 4.517 4.350 0.035 0.000 0.261 35 E C 0.181 176.235 176.600 -0.910 0.000 0.926 35 E CA -0.326 55.696 56.400 -0.630 0.000 0.760 35 E CB 0.714 30.274 29.700 -0.233 0.000 1.133 35 E HN 0.716 nan 8.360 nan 0.000 0.420 36 E N 1.076 120.842 120.200 -0.723 0.000 2.130 36 E HA -0.255 4.117 4.350 0.035 0.000 0.196 36 E C 1.596 178.017 176.600 -0.299 0.000 0.998 36 E CA 1.458 57.585 56.400 -0.455 0.000 0.806 36 E CB -0.177 29.413 29.700 -0.183 0.000 0.738 36 E HN 0.432 nan 8.360 nan 0.000 0.459 37 S N -0.489 115.048 115.700 -0.271 0.000 2.383 37 S HA -0.099 4.392 4.470 0.035 0.000 0.229 37 S C 0.981 175.497 174.600 -0.140 0.000 1.030 37 S CA 0.744 58.836 58.200 -0.180 0.000 1.002 37 S CB -0.062 63.027 63.200 -0.186 0.000 0.829 37 S HN 0.163 nan 8.310 nan 0.000 0.467 38 I N -0.154 120.317 120.570 -0.165 0.000 3.709 38 I HA 0.348 4.539 4.170 0.035 0.000 0.274 38 I C -0.438 175.609 176.117 -0.117 0.000 1.240 38 I CA -0.746 60.505 61.300 -0.083 0.000 1.076 38 I CB 0.911 38.915 38.000 0.006 0.000 1.389 38 I HN -0.066 nan 8.210 nan 0.000 0.529 39 D N 1.040 121.442 120.400 0.003 0.000 3.163 39 D HA 0.278 4.939 4.640 0.035 0.000 0.284 39 D C -1.230 175.153 176.300 0.139 0.000 1.368 39 D CA 0.137 54.195 54.000 0.097 0.000 0.895 39 D CB 0.174 41.056 40.800 0.136 0.000 1.061 39 D HN 0.311 nan 8.370 nan 0.000 0.496 40 S N 0.432 116.151 115.700 0.032 0.000 2.526 40 S HA 0.457 4.948 4.470 0.035 0.000 0.293 40 S C -0.868 173.813 174.600 0.134 0.000 1.092 40 S CA -0.615 57.699 58.200 0.189 0.000 0.980 40 S CB 1.233 64.668 63.200 0.392 0.000 1.048 40 S HN 0.123 nan 8.310 nan 0.000 0.483 41 Y N 0.859 121.328 120.300 0.281 0.000 2.420 41 Y HA 0.577 5.145 4.550 0.031 0.000 0.334 41 Y C -0.542 175.500 175.900 0.237 0.000 1.094 41 Y CA -0.695 57.604 58.100 0.331 0.000 1.126 41 Y CB 1.054 39.670 38.460 0.261 0.000 1.217 41 Y HN 0.577 nan 8.280 nan 0.000 0.462 42 F N 3.457 123.636 119.950 0.381 0.000 2.449 42 F HA 0.513 5.061 4.527 0.035 0.000 0.342 42 F C -0.555 175.392 175.800 0.246 0.000 1.127 42 F CA -0.632 57.542 58.000 0.289 0.000 0.975 42 F CB 1.021 40.126 39.000 0.175 0.000 1.146 42 F HN 0.184 nan 8.300 nan 0.000 0.444 43 I N 2.882 123.616 120.570 0.273 0.000 2.355 43 I HA 0.165 4.357 4.170 0.035 0.000 0.288 43 I C 0.717 176.912 176.117 0.131 0.000 0.999 43 I CA -0.028 61.376 61.300 0.173 0.000 1.163 43 I CB 1.754 39.793 38.000 0.065 0.000 1.316 43 I HN 0.686 nan 8.210 nan 0.000 0.454 44 S N 5.110 120.892 115.700 0.137 0.000 2.511 44 S HA 0.213 4.704 4.470 0.035 0.000 0.214 44 S C 0.917 175.553 174.600 0.061 0.000 0.997 44 S CA -0.301 57.955 58.200 0.094 0.000 0.908 44 S CB 0.154 63.443 63.200 0.148 0.000 0.803 44 S HN 0.569 nan 8.310 nan 0.000 0.504 45 R N 0.379 120.922 120.500 0.072 0.000 2.308 45 R HA 0.291 4.653 4.340 0.035 0.000 0.305 45 R C 0.848 177.185 176.300 0.060 0.000 1.053 45 R CA -0.485 55.661 56.100 0.077 0.000 0.957 45 R CB 0.304 30.658 30.300 0.089 0.000 1.022 45 R HN 0.373 nan 8.270 nan 0.000 0.461 46 Y N 3.901 124.151 120.300 -0.084 0.000 2.040 46 Y HA -0.377 4.193 4.550 0.033 0.000 0.275 46 Y C 1.737 177.570 175.900 -0.112 0.000 1.171 46 Y CA 2.095 60.106 58.100 -0.148 0.000 1.123 46 Y CB 0.024 38.311 38.460 -0.288 0.000 0.963 46 Y HN 0.709 nan 8.280 nan 0.000 0.493 47 H N -0.114 119.070 119.070 0.190 0.000 2.421 47 H HA -0.131 4.446 4.556 0.034 0.000 0.298 47 H C 1.799 177.139 175.328 0.020 0.000 1.087 47 H CA 1.477 57.584 56.048 0.098 0.000 1.330 47 H CB -0.346 29.507 29.762 0.151 0.000 1.388 47 H HN 0.513 nan 8.280 nan 0.000 0.526 48 D N 0.428 120.890 120.400 0.102 0.000 2.075 48 D HA -0.108 4.553 4.640 0.035 0.000 0.196 48 D C 2.490 178.775 176.300 -0.024 0.000 0.985 48 D CA 0.690 54.707 54.000 0.029 0.000 0.834 48 D CB -0.455 40.349 40.800 0.007 0.000 0.987 48 D HN 0.062 nan 8.370 nan 0.000 0.452 49 V N 1.416 121.285 119.914 -0.076 0.000 2.250 49 V HA -0.305 3.836 4.120 0.035 0.000 0.253 49 V C 2.634 178.632 176.094 -0.159 0.000 1.065 49 V CA 2.046 64.266 62.300 -0.133 0.000 1.039 49 V CB -0.493 31.247 31.823 -0.137 0.000 0.647 49 V HN 0.189 nan 8.190 nan 0.000 0.446 50 R N -1.574 118.796 120.500 -0.217 0.000 2.081 50 R HA -0.206 4.156 4.340 0.035 0.000 0.235 50 R C 2.356 178.655 176.300 -0.002 0.000 1.131 50 R CA 2.038 58.023 56.100 -0.192 0.000 0.960 50 R CB -0.419 29.681 30.300 -0.333 0.000 0.856 50 R HN 0.651 nan 8.270 nan 0.000 0.436 51 Y N 1.011 121.298 120.300 -0.022 0.000 2.207 51 Y HA -0.205 4.367 4.550 0.037 0.000 0.287 51 Y C 1.913 177.905 175.900 0.153 0.000 1.156 51 Y CA 1.788 59.963 58.100 0.125 0.000 1.182 51 Y CB -0.113 38.373 38.460 0.044 0.000 0.979 51 Y HN 0.024 nan 8.280 nan 0.000 0.521 52 I N -0.344 120.219 120.570 -0.012 0.000 2.179 52 I HA -0.336 3.856 4.170 0.035 0.000 0.242 52 I C 2.144 178.169 176.117 -0.154 0.000 1.088 52 I CA 1.328 62.382 61.300 -0.410 0.000 1.357 52 I CB -0.379 37.220 38.000 -0.669 0.000 1.051 52 I HN 0.218 nan 8.210 nan 0.000 0.409 53 L N -0.141 121.017 121.223 -0.108 0.000 2.217 53 L HA -0.148 4.213 4.340 0.035 0.000 0.211 53 L C 2.454 179.289 176.870 -0.059 0.000 1.107 53 L CA 0.759 55.562 54.840 -0.063 0.000 0.783 53 L CB -0.572 41.450 42.059 -0.062 0.000 0.919 53 L HN 0.322 nan 8.230 nan 0.000 0.442 54 Q N -0.541 119.192 119.800 -0.112 0.000 2.311 54 Q HA -0.051 4.310 4.340 0.035 0.000 0.203 54 Q C 0.168 175.876 176.000 -0.486 0.000 0.954 54 Q CA 0.989 56.615 55.803 -0.295 0.000 0.885 54 Q CB 0.025 28.522 28.738 -0.402 0.000 0.963 54 Q HN 0.601 nan 8.270 nan 0.000 0.471 55 H N 0.345 119.351 119.070 -0.106 0.000 2.340 55 H HA 0.164 4.741 4.556 0.036 0.000 0.233 55 H C -1.779 173.598 175.328 0.082 0.000 1.435 55 H CA -1.654 54.359 56.048 -0.059 0.000 1.389 55 H CB 0.715 30.365 29.762 -0.186 0.000 1.491 55 H HN 0.045 nan 8.280 nan 0.000 0.518 56 P HA 0.013 nan 4.420 nan 0.000 0.253 56 P C 0.346 177.648 177.300 0.003 0.000 1.260 56 P CA 0.409 63.534 63.100 0.041 0.000 0.800 56 P CB 0.741 32.416 31.700 -0.042 0.000 1.162 57 D N 0.043 120.448 120.400 0.009 0.000 2.137 57 D HA 0.002 4.663 4.640 0.035 0.000 0.202 57 D C 1.938 178.178 176.300 -0.101 0.000 0.970 57 D CA 0.984 54.965 54.000 -0.031 0.000 0.837 57 D CB -0.358 40.433 40.800 -0.014 0.000 0.981 57 D HN 0.196 nan 8.370 nan 0.000 0.475 58 I N -0.945 119.526 120.570 -0.165 0.000 2.500 58 I HA -0.087 4.104 4.170 0.035 0.000 0.252 58 I C 0.144 175.842 176.117 -0.698 0.000 1.142 58 I CA 0.607 61.615 61.300 -0.486 0.000 1.451 58 I CB 0.088 37.681 38.000 -0.679 0.000 1.093 58 I HN -0.173 nan 8.210 nan 0.000 0.430 59 F N 1.571 121.505 119.950 -0.028 0.000 2.453 59 F HA 0.248 4.796 4.527 0.035 0.000 0.358 59 F C 0.861 176.602 175.800 -0.099 0.000 1.129 59 F CA -1.048 56.919 58.000 -0.055 0.000 1.200 59 F CB 0.396 39.371 39.000 -0.041 0.000 1.431 59 F HN -0.159 nan 8.300 nan 0.000 0.503 60 T N -1.737 112.817 114.554 -0.001 0.000 2.828 60 T HA 0.583 4.954 4.350 0.035 0.000 0.290 60 T C 0.025 174.670 174.700 -0.092 0.000 1.019 60 T CA -0.335 61.724 62.100 -0.069 0.000 1.031 60 T CB 2.075 70.904 68.868 -0.065 0.000 1.001 60 T HN 0.460 nan 8.240 nan 0.000 0.531 61 T N -0.438 114.025 114.554 -0.151 0.000 2.821 61 T HA 0.468 4.840 4.350 0.035 0.000 0.306 61 T C -1.070 173.586 174.700 -0.073 0.000 1.313 61 T CA -1.069 60.957 62.100 -0.124 0.000 1.012 61 T CB 1.238 70.009 68.868 -0.162 0.000 1.298 61 T HN 1.084 nan 8.240 nan 0.000 0.502 62 K N 1.737 122.126 120.400 -0.018 0.000 2.469 62 K HA 0.450 4.791 4.320 0.035 0.000 0.274 62 K C 0.498 177.141 176.600 0.072 0.000 0.983 62 K CA -0.412 55.887 56.287 0.021 0.000 0.974 62 K CB 0.514 33.028 32.500 0.023 0.000 0.913 62 K HN 0.384 nan 8.250 nan 0.000 0.493 63 S N 1.549 117.291 115.700 0.069 0.000 2.589 63 S HA 0.029 4.521 4.470 0.035 0.000 0.265 63 S C 1.096 175.742 174.600 0.077 0.000 1.342 63 S CA -0.694 57.558 58.200 0.087 0.000 1.005 63 S CB 0.281 63.515 63.200 0.056 0.000 0.909 63 S HN 0.596 nan 8.310 nan 0.000 0.555 64 L N 3.262 124.526 121.223 0.068 0.000 2.141 64 L HA -0.025 4.336 4.340 0.035 0.000 0.209 64 L C 2.009 178.901 176.870 0.037 0.000 1.094 64 L CA 1.319 56.189 54.840 0.050 0.000 0.763 64 L CB -0.594 41.484 42.059 0.032 0.000 0.908 64 L HN 0.752 nan 8.230 nan 0.000 0.437 65 V N -4.098 115.835 119.914 0.031 0.000 3.620 65 V HA 0.089 4.231 4.120 0.035 0.000 0.286 65 V C 0.582 176.690 176.094 0.023 0.000 1.288 65 V CA -0.088 62.225 62.300 0.021 0.000 1.178 65 V CB -0.955 30.876 31.823 0.014 0.000 0.986 65 V HN 0.254 nan 8.190 nan 0.000 0.431 66 E N 1.928 122.146 120.200 0.031 0.000 2.014 66 E HA 0.338 4.709 4.350 0.035 0.000 0.275 66 E C 0.044 176.663 176.600 0.032 0.000 0.997 66 E CA -0.817 55.600 56.400 0.028 0.000 0.804 66 E CB 0.944 30.661 29.700 0.029 0.000 1.090 66 E HN 0.376 nan 8.360 nan 0.000 0.401 67 R N 2.416 122.933 120.500 0.029 0.000 2.695 67 R HA -0.141 4.221 4.340 0.035 0.000 0.304 67 R C -0.753 175.572 176.300 0.043 0.000 0.836 67 R CA 0.302 56.424 56.100 0.036 0.000 1.135 67 R CB -0.058 30.261 30.300 0.031 0.000 0.882 67 R HN 0.477 nan 8.270 nan 0.000 0.413 68 A N 4.704 127.554 122.820 0.051 0.000 2.388 68 A HA 0.363 4.704 4.320 0.035 0.000 0.257 68 A C -0.425 177.188 177.584 0.047 0.000 1.095 68 A CA -0.204 51.854 52.037 0.036 0.000 0.791 68 A CB 0.435 19.454 19.000 0.032 0.000 1.029 68 A HN 0.832 nan 8.150 nan 0.000 0.489 69 E N 1.122 121.312 120.200 -0.016 0.000 2.408 69 E HA 0.395 4.767 4.350 0.035 0.000 0.275 69 E C -2.785 173.669 176.600 -0.244 0.000 0.935 69 E CA -2.119 54.234 56.400 -0.080 0.000 0.775 69 E CB 1.586 31.302 29.700 0.027 0.000 1.277 69 E HN 0.411 nan 8.360 nan 0.000 0.455 70 P HA -0.105 nan 4.420 nan 0.000 0.260 70 P C 0.921 178.078 177.300 -0.239 0.000 1.172 70 P CA 0.236 63.066 63.100 -0.451 0.000 0.760 70 P CB 0.337 31.716 31.700 -0.535 0.000 0.773 71 V N 0.961 120.734 119.914 -0.236 0.000 2.515 71 V HA -0.210 3.931 4.120 0.035 0.000 0.250 71 V C 1.585 177.733 176.094 0.091 0.000 1.058 71 V CA 1.542 63.785 62.300 -0.095 0.000 1.064 71 V CB -1.142 30.545 31.823 -0.226 0.000 0.675 71 V HN 0.320 nan 8.190 nan 0.000 0.461 72 M N -0.066 119.529 119.600 -0.007 0.000 2.224 72 M HA 0.221 4.722 4.480 0.035 0.000 0.253 72 M C 1.624 177.925 176.300 0.002 0.000 1.115 72 M CA 0.721 56.028 55.300 0.013 0.000 1.168 72 M CB -1.097 31.469 32.600 -0.055 0.000 1.288 72 M HN 0.300 nan 8.290 nan 0.000 0.446 88 K N 0.490 120.890 120.400 -0.001 0.000 2.370 88 K HA 0.153 4.494 4.320 0.035 0.000 0.194 88 K C 1.799 178.396 176.600 -0.005 0.000 1.070 88 K CA 0.762 57.047 56.287 -0.004 0.000 0.998 88 K CB 0.071 32.573 32.500 0.003 0.000 0.911 88 K HN 0.541 nan 8.250 nan 0.000 0.533 89 R N 0.744 121.242 120.500 -0.003 0.000 2.193 89 R HA 0.069 4.431 4.340 0.035 0.000 0.213 89 R C 1.970 178.266 176.300 -0.007 0.000 1.055 89 R CA 0.732 56.833 56.100 0.002 0.000 0.995 89 R CB -0.322 29.981 30.300 0.004 0.000 0.893 89 R HN 0.034 nan 8.270 nan 0.000 0.459 90 R N 1.442 121.924 120.500 -0.031 0.000 2.134 90 R HA -0.196 4.165 4.340 0.035 0.000 0.248 90 R C 1.765 178.047 176.300 -0.030 0.000 1.143 90 R CA 2.129 58.197 56.100 -0.053 0.000 0.957 90 R CB -0.328 29.903 30.300 -0.115 0.000 0.867 90 R HN 0.239 nan 8.270 nan 0.000 0.441 91 I N -0.314 120.243 120.570 -0.021 0.000 2.233 91 I HA -0.196 3.995 4.170 0.035 0.000 0.243 91 I C 2.295 178.424 176.117 0.020 0.000 1.093 91 I CA 0.849 62.144 61.300 -0.008 0.000 1.380 91 I CB -0.430 37.564 38.000 -0.011 0.000 1.067 91 I HN -0.025 nan 8.210 nan 0.000 0.413 92 V N 0.226 120.163 119.914 0.039 0.000 2.392 92 V HA -0.251 3.890 4.120 0.035 0.000 0.249 92 V C 2.425 178.591 176.094 0.120 0.000 1.059 92 V CA 1.632 63.988 62.300 0.093 0.000 1.051 92 V CB -0.482 31.386 31.823 0.076 0.000 0.658 92 V HN 0.268 nan 8.190 nan 0.000 0.455 93 V N -0.335 119.615 119.914 0.061 0.000 2.255 93 V HA -0.222 3.919 4.120 0.035 0.000 0.243 93 V C 2.501 178.627 176.094 0.053 0.000 1.038 93 V CA 2.269 64.599 62.300 0.050 0.000 1.008 93 V CB -0.766 31.063 31.823 0.009 0.000 0.645 93 V HN 0.458 nan 8.190 nan 0.000 0.449 94 R N 0.792 121.307 120.500 0.024 0.000 2.113 94 R HA -0.233 4.128 4.340 0.035 0.000 0.244 94 R C 2.602 178.916 176.300 0.023 0.000 1.142 94 R CA 2.393 58.502 56.100 0.014 0.000 0.953 94 R CB -0.417 29.878 30.300 -0.008 0.000 0.860 94 R HN 0.700 nan 8.270 nan 0.000 0.438 95 S N -0.532 115.174 115.700 0.011 0.000 2.355 95 S HA -0.108 4.383 4.470 0.035 0.000 0.222 95 S C 1.730 176.288 174.600 -0.069 0.000 1.031 95 S CA 0.823 58.992 58.200 -0.051 0.000 0.993 95 S CB -0.497 62.643 63.200 -0.099 0.000 0.859 95 S HN 0.320 nan 8.310 nan 0.000 0.453 96 F N 1.195 121.143 119.950 -0.002 0.000 2.802 96 F HA 0.438 4.986 4.527 0.035 0.000 0.300 96 F C 1.558 177.355 175.800 -0.005 0.000 1.168 96 F CA -0.284 57.711 58.000 -0.007 0.000 1.433 96 F CB -0.261 38.725 39.000 -0.023 0.000 1.115 96 F HN 0.225 nan 8.300 nan 0.000 0.582 97 I N -1.746 118.912 120.570 0.146 0.000 3.265 97 I HA 0.027 4.218 4.170 0.035 0.000 0.282 97 I C 2.494 178.708 176.117 0.162 0.000 1.207 97 I CA 0.674 62.039 61.300 0.109 0.000 1.449 97 I CB -0.361 37.653 38.000 0.023 0.000 1.121 97 I HN 0.080 nan 8.210 nan 0.000 0.442 98 G N 0.295 109.152 108.800 0.095 0.000 2.448 98 G HA2 -0.172 3.809 3.960 0.035 0.000 0.218 98 G HA3 -0.172 3.809 3.960 0.035 0.000 0.218 98 G C 0.988 175.929 174.900 0.068 0.000 1.135 98 G CA 0.591 45.735 45.100 0.073 0.000 0.784 98 G HN 0.259 nan 8.290 nan 0.000 0.543 99 D N 0.631 121.058 120.400 0.046 0.000 2.271 99 D HA 0.173 4.835 4.640 0.035 0.000 0.206 99 D C 2.655 179.109 176.300 0.257 0.000 0.967 99 D CA 0.800 54.845 54.000 0.076 0.000 0.867 99 D CB -0.134 40.592 40.800 -0.125 0.000 0.960 99 D HN 0.262 nan 8.370 nan 0.000 0.509 100 A N 1.140 124.103 122.820 0.238 0.000 1.873 100 A HA -0.121 4.221 4.320 0.035 0.000 0.215 100 A C 2.132 179.925 177.584 0.348 0.000 1.186 100 A CA 1.497 53.704 52.037 0.282 0.000 0.616 100 A CB -0.848 18.290 19.000 0.231 0.000 0.823 100 A HN 0.316 nan 8.150 nan 0.000 0.442 101 L N 0.012 121.415 121.223 0.300 0.000 2.079 101 L HA -0.195 4.166 4.340 0.035 0.000 0.210 101 L C 1.626 178.533 176.870 0.061 0.000 1.081 101 L CA 2.533 57.470 54.840 0.162 0.000 0.752 101 L CB -1.345 40.732 42.059 0.030 0.000 0.896 101 L HN 0.465 nan 8.230 nan 0.000 0.433 102 D N -0.604 119.829 120.400 0.055 0.000 2.178 102 D HA -0.232 4.430 4.640 0.035 0.000 0.201 102 D C 1.788 178.018 176.300 -0.116 0.000 0.980 102 D CA 2.076 56.031 54.000 -0.075 0.000 0.842 102 D CB -0.610 40.096 40.800 -0.158 0.000 0.948 102 D HN 0.585 nan 8.370 nan 0.000 0.472 103 H N 0.316 119.413 119.070 0.044 0.000 2.436 103 H HA 0.196 4.773 4.556 0.035 0.000 0.294 103 H C 1.941 177.300 175.328 0.052 0.000 1.048 103 H CA 0.518 56.596 56.048 0.050 0.000 1.353 103 H CB -0.033 29.769 29.762 0.067 0.000 1.414 103 H HN 0.065 nan 8.280 nan 0.000 0.536 104 L N -0.157 121.178 121.223 0.187 0.000 2.592 104 L HA 0.089 4.450 4.340 0.035 0.000 0.227 104 L C 1.649 178.559 176.870 0.067 0.000 1.127 104 L CA 0.028 54.951 54.840 0.139 0.000 0.884 104 L CB 0.143 42.326 42.059 0.206 0.000 1.065 104 L HN 0.177 nan 8.230 nan 0.000 0.457 105 S N 0.810 116.527 115.700 0.029 0.000 2.368 105 S HA -0.041 4.450 4.470 0.035 0.000 0.224 105 S C -0.560 174.050 174.600 0.018 0.000 1.029 105 S CA 1.050 59.247 58.200 -0.005 0.000 0.988 105 S CB -0.746 62.434 63.200 -0.034 0.000 0.838 105 S HN 0.312 nan 8.310 nan 0.000 0.462 106 P HA -0.007 nan 4.420 nan 0.000 0.217 106 P C 1.247 178.574 177.300 0.044 0.000 1.150 106 P CA 0.833 63.950 63.100 0.029 0.000 0.832 106 P CB -0.109 31.606 31.700 0.026 0.000 0.787 107 L N -1.486 119.768 121.223 0.051 0.000 2.109 107 L HA -0.096 4.266 4.340 0.035 0.000 0.207 107 L C 2.380 179.288 176.870 0.063 0.000 1.086 107 L CA 1.156 56.028 54.840 0.053 0.000 0.760 107 L CB -0.683 41.408 42.059 0.053 0.000 0.910 107 L HN -0.077 nan 8.230 nan 0.000 0.437 108 I N -0.243 120.369 120.570 0.069 0.000 2.315 108 I HA -0.276 3.915 4.170 0.035 0.000 0.248 108 I C 2.686 178.920 176.117 0.194 0.000 1.117 108 I CA 1.184 62.552 61.300 0.114 0.000 1.404 108 I CB -0.207 37.844 38.000 0.085 0.000 1.071 108 I HN 0.211 nan 8.210 nan 0.000 0.419 109 K N 0.694 121.166 120.400 0.118 0.000 2.025 109 K HA -0.207 4.134 4.320 0.035 0.000 0.207 109 K C 2.171 178.836 176.600 0.109 0.000 1.049 109 K CA 1.453 57.801 56.287 0.103 0.000 0.933 109 K CB -0.022 32.510 32.500 0.052 0.000 0.714 109 K HN 0.329 nan 8.250 nan 0.000 0.438 110 Q N 0.260 120.113 119.800 0.088 0.000 2.061 110 Q HA -0.188 4.174 4.340 0.035 0.000 0.204 110 Q C 1.915 177.985 176.000 0.117 0.000 0.984 110 Q CA 1.629 57.480 55.803 0.080 0.000 0.846 110 Q CB -0.187 28.584 28.738 0.056 0.000 0.902 110 Q HN 0.324 nan 8.270 nan 0.000 0.421 111 N N 0.650 119.438 118.700 0.147 0.000 2.069 111 N HA -0.173 4.588 4.740 0.035 0.000 0.191 111 N C 1.652 177.368 175.510 0.344 0.000 1.031 111 N CA 1.547 54.711 53.050 0.191 0.000 0.852 111 N CB -0.557 38.010 38.487 0.134 0.000 1.018 111 N HN 0.274 nan 8.380 nan 0.000 0.423 112 A N 1.129 124.201 122.820 0.420 0.000 1.883 112 A HA -0.174 4.167 4.320 0.035 0.000 0.217 112 A C 2.118 179.848 177.584 0.243 0.000 1.186 112 A CA 1.697 53.966 52.037 0.387 0.000 0.624 112 A CB -0.574 18.542 19.000 0.193 0.000 0.822 112 A HN 0.404 nan 8.150 nan 0.000 0.444 113 E N -0.217 120.067 120.200 0.141 0.000 2.072 113 E HA -0.132 4.239 4.350 0.035 0.000 0.190 113 E C 1.774 178.424 176.600 0.085 0.000 0.982 113 E CA 0.968 57.411 56.400 0.071 0.000 0.803 113 E CB -0.169 29.557 29.700 0.042 0.000 0.755 113 E HN 0.527 nan 8.360 nan 0.000 0.453 114 N N 0.654 119.417 118.700 0.105 0.000 2.188 114 N HA -0.107 4.654 4.740 0.035 0.000 0.184 114 N C 1.792 177.371 175.510 0.115 0.000 1.018 114 N CA 0.929 54.028 53.050 0.082 0.000 0.858 114 N CB -0.015 38.507 38.487 0.059 0.000 0.989 114 N HN 0.177 nan 8.380 nan 0.000 0.426 115 L N 0.063 121.419 121.223 0.223 0.000 2.270 115 L HA 0.100 4.462 4.340 0.035 0.000 0.210 115 L C 2.018 179.132 176.870 0.406 0.000 1.104 115 L CA 0.254 55.300 54.840 0.343 0.000 0.804 115 L CB -0.122 42.211 42.059 0.456 0.000 0.937 115 L HN 0.036 nan 8.230 nan 0.000 0.450 116 L N -0.411 120.956 121.223 0.241 0.000 2.240 116 L HA -0.041 4.321 4.340 0.035 0.000 0.211 116 L C 2.858 179.778 176.870 0.084 0.000 1.106 116 L CA 0.691 55.578 54.840 0.077 0.000 0.793 116 L CB -0.573 41.387 42.059 -0.166 0.000 0.927 116 L HN 0.213 nan 8.230 nan 0.000 0.446 117 A N 1.091 123.935 122.820 0.041 0.000 1.903 117 A HA -0.189 4.152 4.320 0.035 0.000 0.219 117 A C 0.003 177.549 177.584 -0.064 0.000 1.191 117 A CA 2.019 54.054 52.037 -0.004 0.000 0.638 117 A CB -1.881 17.118 19.000 -0.001 0.000 0.823 117 A HN 0.302 nan 8.150 nan 0.000 0.451 118 P HA -0.093 nan 4.420 nan 0.000 0.220 118 P C 0.575 177.642 177.300 -0.389 0.000 1.148 118 P CA 1.023 63.901 63.100 -0.370 0.000 0.803 118 P CB -0.137 31.184 31.700 -0.631 0.000 0.782 119 Y N -1.597 118.756 120.300 0.089 0.000 2.510 119 Y HA 0.133 4.705 4.550 0.036 0.000 0.273 119 Y C 1.461 177.481 175.900 0.200 0.000 1.119 119 Y CA -0.545 57.631 58.100 0.127 0.000 1.286 119 Y CB -0.469 38.081 38.460 0.150 0.000 1.061 119 Y HN -0.174 nan 8.280 nan 0.000 0.542 120 L N 0.355 121.744 121.223 0.276 0.000 2.461 120 L HA -0.063 4.298 4.340 0.035 0.000 0.259 120 L C 1.632 178.599 176.870 0.161 0.000 1.248 120 L CA 0.278 55.300 54.840 0.304 0.000 0.823 120 L CB 0.201 42.359 42.059 0.166 0.000 1.111 120 L HN 0.262 nan 8.230 nan 0.000 0.516 121 E N -0.361 119.910 120.200 0.118 0.000 4.666 121 E HA -0.283 4.088 4.350 0.035 0.000 0.159 121 E C 1.832 178.424 176.600 -0.013 0.000 1.083 121 E CA 1.985 58.407 56.400 0.038 0.000 2.496 121 E CB -0.668 29.049 29.700 0.028 0.000 1.689 121 E HN 0.725 nan 8.360 nan 0.000 0.531 122 R N 0.006 120.499 120.500 -0.012 0.000 2.096 122 R HA -0.068 4.293 4.340 0.035 0.000 0.235 122 R C 1.459 177.631 176.300 -0.214 0.000 1.127 122 R CA 1.681 57.742 56.100 -0.065 0.000 0.968 122 R CB -0.340 29.958 30.300 -0.003 0.000 0.861 122 R HN 0.448 nan 8.270 nan 0.000 0.440 123 G N 1.196 109.755 108.800 -0.401 0.000 2.272 123 G HA2 -0.311 3.670 3.960 0.035 0.000 0.280 123 G HA3 -0.311 3.670 3.960 0.035 0.000 0.280 123 G C -0.326 173.844 174.900 -1.217 0.000 1.067 123 G CA 0.700 45.155 45.100 -1.075 0.000 0.902 123 G HN 0.331 nan 8.290 nan 0.000 0.500 124 K N -0.728 119.171 120.400 -0.835 0.000 2.575 124 K HA 0.607 4.948 4.320 0.035 0.000 0.255 124 K C -0.810 175.770 176.600 -0.033 0.000 0.953 124 K CA 0.010 56.099 56.287 -0.329 0.000 0.840 124 K CB 1.594 33.985 32.500 -0.182 0.000 1.303 124 K HN 0.547 nan 8.250 nan 0.000 0.438 125 S N 1.912 117.623 115.700 0.019 0.000 2.596 125 S HA 0.390 4.881 4.470 0.035 0.000 0.270 125 S C -2.272 172.261 174.600 -0.111 0.000 1.155 125 S CA -0.693 57.465 58.200 -0.070 0.000 0.827 125 S CB 1.559 64.753 63.200 -0.010 0.000 1.130 125 S HN 0.640 nan 8.310 nan 0.000 0.467 126 D N 2.528 122.825 120.400 -0.171 0.000 2.454 126 D HA 0.328 4.989 4.640 0.035 0.000 0.247 126 D C 0.864 177.124 176.300 -0.066 0.000 1.129 126 D CA -0.462 53.471 54.000 -0.113 0.000 0.877 126 D CB 0.677 41.428 40.800 -0.081 0.000 1.082 126 D HN 0.518 nan 8.370 nan 0.000 0.537 127 L N 2.776 123.981 121.223 -0.029 0.000 2.362 127 L HA -0.079 4.282 4.340 0.035 0.000 0.219 127 L C 1.949 178.911 176.870 0.152 0.000 1.134 127 L CA 0.424 55.313 54.840 0.083 0.000 0.807 127 L CB 0.089 42.179 42.059 0.051 0.000 0.927 127 L HN 0.332 nan 8.230 nan 0.000 0.447 128 V N -0.537 119.423 119.914 0.078 0.000 2.326 128 V HA -0.108 4.033 4.120 0.035 0.000 0.238 128 V C 1.927 178.065 176.094 0.073 0.000 1.038 128 V CA 1.522 63.871 62.300 0.082 0.000 1.032 128 V CB -0.380 31.480 31.823 0.061 0.000 0.675 128 V HN 0.449 nan 8.190 nan 0.000 0.467 129 N N 0.114 118.843 118.700 0.048 0.000 2.290 129 N HA -0.089 4.673 4.740 0.035 0.000 0.179 129 N C 1.282 176.820 175.510 0.047 0.000 1.016 129 N CA 1.126 54.204 53.050 0.047 0.000 0.871 129 N CB -0.166 38.342 38.487 0.035 0.000 0.987 129 N HN 0.395 nan 8.380 nan 0.000 0.431 130 D N -0.605 119.790 120.400 -0.008 0.000 2.347 130 D HA 0.026 4.687 4.640 0.035 0.000 0.215 130 D C 0.883 177.229 176.300 0.076 0.000 0.976 130 D CA 0.424 54.367 54.000 -0.094 0.000 0.884 130 D CB 0.246 40.739 40.800 -0.513 0.000 0.915 130 D HN 0.224 nan 8.370 nan 0.000 0.526 131 F N -1.031 118.904 119.950 -0.025 0.000 1.806 131 F HA 0.222 4.770 4.527 0.035 0.000 0.245 131 F C 2.002 177.879 175.800 0.129 0.000 1.158 131 F CA 0.779 58.816 58.000 0.062 0.000 1.289 131 F CB -0.192 38.796 39.000 -0.019 0.000 1.718 131 F HN -0.127 nan 8.300 nan 0.000 0.480 132 G N 2.484 111.270 108.800 -0.023 0.000 2.599 132 G HA2 -0.298 3.684 3.960 0.035 0.000 0.219 132 G HA3 -0.298 3.684 3.960 0.035 0.000 0.219 132 G C 1.561 176.449 174.900 -0.020 0.000 1.193 132 G CA 1.525 46.585 45.100 -0.067 0.000 0.778 132 G HN 0.380 nan 8.290 nan 0.000 0.589 133 K N -0.248 120.172 120.400 0.034 0.000 2.009 133 K HA -0.092 4.249 4.320 0.035 0.000 0.210 133 K C 2.760 179.376 176.600 0.026 0.000 1.049 133 K CA 1.713 58.035 56.287 0.059 0.000 0.929 133 K CB -0.776 31.776 32.500 0.087 0.000 0.714 133 K HN 0.279 nan 8.250 nan 0.000 0.440 134 T N 1.611 116.181 114.554 0.028 0.000 2.746 134 T HA -0.165 4.206 4.350 0.035 0.000 0.267 134 T C 1.532 176.208 174.700 -0.041 0.000 1.039 134 T CA 1.365 63.495 62.100 0.050 0.000 1.142 134 T CB -0.393 68.553 68.868 0.130 0.000 0.866 134 T HN 0.231 nan 8.240 nan 0.000 0.444 135 F N 2.543 122.301 119.950 -0.320 0.000 2.046 135 F HA -0.056 4.492 4.527 0.035 0.000 0.297 135 F C 2.503 178.194 175.800 -0.181 0.000 1.123 135 F CA 1.266 59.036 58.000 -0.383 0.000 1.199 135 F CB -0.962 37.521 39.000 -0.861 0.000 0.972 135 F HN 0.140 nan 8.300 nan 0.000 0.474 136 A N 0.367 123.013 122.820 -0.289 0.000 1.892 136 A HA -0.189 4.152 4.320 0.035 0.000 0.218 136 A C 2.333 179.763 177.584 -0.256 0.000 1.188 136 A CA 2.448 54.313 52.037 -0.286 0.000 0.631 136 A CB -1.562 17.421 19.000 -0.028 0.000 0.822 136 A HN 0.358 nan 8.150 nan 0.000 0.447 137 V N -0.862 118.949 119.914 -0.171 0.000 2.282 137 V HA -0.373 3.769 4.120 0.035 0.000 0.249 137 V C 2.669 178.677 176.094 -0.143 0.000 1.057 137 V CA 2.225 64.438 62.300 -0.145 0.000 1.032 137 V CB -1.156 30.628 31.823 -0.065 0.000 0.645 137 V HN 0.729 nan 8.190 nan 0.000 0.447 138 C N -0.767 118.429 119.300 -0.173 0.000 2.440 138 C HA -0.073 4.409 4.460 0.035 0.000 0.278 138 C C 2.726 177.601 174.990 -0.192 0.000 1.295 138 C CA 0.777 59.695 59.018 -0.167 0.000 1.738 138 C CB -0.779 26.854 27.740 -0.179 0.000 1.987 138 C HN 0.468 nan 8.230 nan 0.000 0.492 139 V N 0.832 120.553 119.914 -0.323 0.000 2.307 139 V HA -0.212 3.930 4.120 0.035 0.000 0.245 139 V C 2.476 178.520 176.094 -0.082 0.000 1.045 139 V CA 2.584 64.752 62.300 -0.220 0.000 1.024 139 V CB -1.358 30.278 31.823 -0.313 0.000 0.651 139 V HN 0.576 nan 8.190 nan 0.000 0.449 140 T N 0.180 114.664 114.554 -0.116 0.000 2.720 140 T HA -0.258 4.113 4.350 0.035 0.000 0.268 140 T C 1.889 176.548 174.700 -0.069 0.000 1.037 140 T CA 1.987 64.024 62.100 -0.105 0.000 1.144 140 T CB -0.359 68.433 68.868 -0.126 0.000 0.864 140 T HN 0.335 nan 8.240 nan 0.000 0.444 141 M N 1.115 120.680 119.600 -0.058 0.000 2.149 141 M HA -0.117 4.384 4.480 0.035 0.000 0.261 141 M C 1.967 178.265 176.300 -0.004 0.000 1.064 141 M CA 1.371 56.662 55.300 -0.015 0.000 1.102 141 M CB -0.468 32.131 32.600 -0.002 0.000 1.369 141 M HN 0.120 nan 8.290 nan 0.000 0.408 142 D N 0.168 120.561 120.400 -0.012 0.000 2.144 142 D HA -0.146 4.515 4.640 0.035 0.000 0.200 142 D C 1.862 178.172 176.300 0.016 0.000 0.978 142 D CA 1.174 55.180 54.000 0.011 0.000 0.833 142 D CB -0.235 40.578 40.800 0.023 0.000 0.961 142 D HN 0.396 nan 8.370 nan 0.000 0.470 143 M N 0.045 119.644 119.600 -0.002 0.000 2.213 143 M HA -0.095 4.406 4.480 0.035 0.000 0.263 143 M C 1.410 177.685 176.300 -0.041 0.000 1.062 143 M CA 1.226 56.507 55.300 -0.033 0.000 1.105 143 M CB 0.175 32.689 32.600 -0.144 0.000 1.385 143 M HN -0.059 nan 8.290 nan 0.000 0.417 144 L N -0.874 120.331 121.223 -0.031 0.000 2.607 144 L HA 0.299 4.660 4.340 0.035 0.000 0.228 144 L C 1.176 178.045 176.870 -0.002 0.000 1.123 144 L CA 0.225 55.053 54.840 -0.019 0.000 0.890 144 L CB -0.264 41.792 42.059 -0.005 0.000 1.103 144 L HN 0.563 nan 8.230 nan 0.000 0.468 145 G N 1.342 110.144 108.800 0.004 0.000 2.249 145 G HA2 -0.281 3.700 3.960 0.035 0.000 0.273 145 G HA3 -0.281 3.700 3.960 0.035 0.000 0.273 145 G C 0.123 175.041 174.900 0.030 0.000 1.036 145 G CA 0.119 45.226 45.100 0.011 0.000 0.824 145 G HN 0.262 nan 8.290 nan 0.000 0.504 146 L N -0.312 120.944 121.223 0.055 0.000 2.421 146 L HA 0.481 4.843 4.340 0.035 0.000 0.263 146 L C 0.605 177.533 176.870 0.096 0.000 1.122 146 L CA -0.957 53.949 54.840 0.109 0.000 0.804 146 L CB 0.710 42.880 42.059 0.185 0.000 1.150 146 L HN 0.141 nan 8.230 nan 0.000 0.457 147 D N 0.836 121.314 120.400 0.129 0.000 2.325 147 D HA 0.058 4.719 4.640 0.035 0.000 0.251 147 D C 0.496 176.856 176.300 0.100 0.000 1.196 147 D CA -0.005 54.054 54.000 0.099 0.000 0.866 147 D CB 1.050 41.912 40.800 0.103 0.000 1.101 147 D HN 0.343 nan 8.370 nan 0.000 0.476 148 K N 2.653 123.088 120.400 0.060 0.000 2.555 148 K HA 0.010 4.352 4.320 0.035 0.000 0.193 148 K C 1.698 178.359 176.600 0.102 0.000 1.032 148 K CA 0.228 56.540 56.287 0.041 0.000 1.004 148 K CB 0.350 32.826 32.500 -0.041 0.000 0.804 148 K HN 0.369 nan 8.250 nan 0.000 0.496 149 R N 0.752 121.320 120.500 0.113 0.000 2.096 149 R HA -0.108 4.253 4.340 0.035 0.000 0.235 149 R C 0.801 177.192 176.300 0.152 0.000 1.127 149 R CA 1.208 57.394 56.100 0.144 0.000 0.968 149 R CB -0.080 30.276 30.300 0.094 0.000 0.861 149 R HN 0.131 nan 8.270 nan 0.000 0.440 150 D N -0.098 120.365 120.400 0.104 0.000 2.323 150 D HA -0.033 4.628 4.640 0.035 0.000 0.239 150 D C 1.175 177.407 176.300 -0.113 0.000 1.129 150 D CA 0.458 54.448 54.000 -0.017 0.000 0.865 150 D CB -0.115 40.711 40.800 0.043 0.000 0.913 150 D HN 0.571 nan 8.370 nan 0.000 0.517 151 H N -0.795 118.205 119.070 -0.117 0.000 2.462 151 H HA 0.095 4.672 4.556 0.035 0.000 0.292 151 H C 1.521 176.749 175.328 -0.168 0.000 1.049 151 H CA 0.917 56.888 56.048 -0.129 0.000 1.334 151 H CB 0.096 29.816 29.762 -0.071 0.000 1.404 151 H HN 0.054 nan 8.280 nan 0.000 0.544 152 E N 1.420 121.202 120.200 -0.697 0.000 2.028 152 E HA -0.120 4.251 4.350 0.035 0.000 0.191 152 E C 2.035 178.347 176.600 -0.481 0.000 0.988 152 E CA 1.299 57.386 56.400 -0.522 0.000 0.799 152 E CB 0.085 29.522 29.700 -0.439 0.000 0.755 152 E HN 0.515 nan 8.360 nan 0.000 0.447 153 K N 0.412 120.433 120.400 -0.632 0.000 2.009 153 K HA -0.196 4.145 4.320 0.035 0.000 0.210 153 K C 2.193 177.969 176.600 -1.373 0.000 1.049 153 K CA 1.301 56.877 56.287 -1.186 0.000 0.929 153 K CB -0.351 31.290 32.500 -1.431 0.000 0.714 153 K HN 0.031 nan 8.250 nan 0.000 0.440 154 I N 1.742 121.800 120.570 -0.854 0.000 2.163 154 I HA -0.293 3.898 4.170 0.035 0.000 0.243 154 I C 2.334 178.350 176.117 -0.170 0.000 1.085 154 I CA 1.484 62.537 61.300 -0.411 0.000 1.347 154 I CB -0.412 37.451 38.000 -0.228 0.000 1.044 154 I HN 0.063 nan 8.210 nan 0.000 0.408 155 S N -0.441 115.163 115.700 -0.160 0.000 2.368 155 S HA -0.247 4.244 4.470 0.035 0.000 0.225 155 S C 2.025 176.653 174.600 0.046 0.000 1.030 155 S CA 1.446 59.649 58.200 0.005 0.000 0.999 155 S CB -0.381 62.814 63.200 -0.010 0.000 0.844 155 S HN 0.533 nan 8.310 nan 0.000 0.459 156 E N -0.226 119.917 120.200 -0.095 0.000 2.072 156 E HA -0.157 4.214 4.350 0.035 0.000 0.191 156 E C 1.630 178.341 176.600 0.184 0.000 0.985 156 E CA 1.047 57.461 56.400 0.023 0.000 0.801 156 E CB -0.053 29.623 29.700 -0.040 0.000 0.750 156 E HN 0.567 nan 8.360 nan 0.000 0.452 157 W N 0.395 121.710 121.300 0.026 0.000 2.379 157 W HA -0.130 4.551 4.660 0.035 0.000 0.307 157 W C 2.403 178.918 176.519 -0.006 0.000 1.200 157 W CA 1.267 58.581 57.345 -0.052 0.000 1.297 157 W CB -1.627 27.744 29.460 -0.149 0.000 1.140 157 W HN 0.416 nan 8.180 nan 0.000 0.507 158 H N -0.121 119.071 119.070 0.203 0.000 2.319 158 H HA -0.185 4.393 4.556 0.035 0.000 0.297 158 H C 2.408 177.815 175.328 0.132 0.000 1.097 158 H CA 2.890 59.017 56.048 0.131 0.000 1.285 158 H CB -0.519 29.297 29.762 0.089 0.000 1.368 158 H HN -0.091 nan 8.280 nan 0.000 0.495 159 S N -0.771 114.851 115.700 -0.130 0.000 2.356 159 S HA -0.119 4.372 4.470 0.035 0.000 0.223 159 S C 2.508 177.104 174.600 -0.006 0.000 1.032 159 S CA 1.367 59.482 58.200 -0.142 0.000 1.005 159 S CB -1.166 62.069 63.200 0.057 0.000 0.867 159 S HN 0.760 nan 8.310 nan 0.000 0.449 160 G N 0.848 109.725 108.800 0.127 0.000 2.469 160 G HA2 -0.185 3.796 3.960 0.035 0.000 0.219 160 G HA3 -0.185 3.796 3.960 0.035 0.000 0.219 160 G C 1.473 176.422 174.900 0.082 0.000 1.150 160 G CA 1.335 46.525 45.100 0.150 0.000 0.763 160 G HN 0.488 nan 8.290 nan 0.000 0.561 161 V N 1.518 121.454 119.914 0.036 0.000 2.270 161 V HA -0.085 4.056 4.120 0.035 0.000 0.245 161 V C 3.338 179.484 176.094 0.086 0.000 1.043 161 V CA 1.941 64.284 62.300 0.072 0.000 1.014 161 V CB -1.077 30.780 31.823 0.057 0.000 0.645 161 V HN 0.485 nan 8.190 nan 0.000 0.447 162 A N 0.363 123.156 122.820 -0.045 0.000 1.927 162 A HA -0.376 3.965 4.320 0.035 0.000 0.220 162 A C 2.040 179.640 177.584 0.027 0.000 1.185 162 A CA 2.534 54.543 52.037 -0.047 0.000 0.639 162 A CB -0.900 17.981 19.000 -0.198 0.000 0.820 162 A HN 0.614 nan 8.150 nan 0.000 0.451 163 D N -1.607 118.827 120.400 0.056 0.000 2.149 163 D HA -0.187 4.474 4.640 0.035 0.000 0.198 163 D C 1.577 177.959 176.300 0.137 0.000 0.990 163 D CA 1.557 55.615 54.000 0.097 0.000 0.839 163 D CB -0.283 40.595 40.800 0.129 0.000 0.948 163 D HN 0.399 nan 8.370 nan 0.000 0.460 164 F N 0.381 120.334 119.950 0.006 0.000 2.259 164 F HA 0.073 4.622 4.527 0.036 0.000 0.298 164 F C 1.855 177.642 175.800 -0.022 0.000 1.088 164 F CA 0.949 58.949 58.000 -0.000 0.000 1.358 164 F CB -0.109 38.890 39.000 -0.001 0.000 1.040 164 F HN 0.013 nan 8.300 nan 0.000 0.505 165 I N -0.921 119.575 120.570 -0.124 0.000 2.339 165 I HA -0.204 3.987 4.170 0.035 0.000 0.245 165 I C 2.169 178.122 176.117 -0.274 0.000 1.096 165 I CA 1.422 62.560 61.300 -0.270 0.000 1.408 165 I CB -0.920 36.998 38.000 -0.137 0.000 1.092 165 I HN -0.018 nan 8.210 nan 0.000 0.423 166 T N 0.460 114.926 114.554 -0.147 0.000 2.746 166 T HA -0.062 4.310 4.350 0.035 0.000 0.267 166 T C 1.103 175.764 174.700 -0.065 0.000 1.039 166 T CA 0.717 62.765 62.100 -0.086 0.000 1.142 166 T CB -0.210 68.696 68.868 0.065 0.000 0.866 166 T HN 0.170 nan 8.240 nan 0.000 0.444 167 S N 0.575 116.239 115.700 -0.059 0.000 2.572 167 S HA 0.227 4.718 4.470 0.035 0.000 0.279 167 S C 1.532 176.098 174.600 -0.056 0.000 1.341 167 S CA -0.445 57.737 58.200 -0.029 0.000 1.043 167 S CB 0.466 63.669 63.200 0.005 0.000 0.887 167 S HN 0.249 nan 8.310 nan 0.000 0.516 168 I N 1.319 121.867 120.570 -0.036 0.000 2.286 168 I HA -0.063 4.128 4.170 0.035 0.000 0.245 168 I C 1.059 177.152 176.117 -0.039 0.000 1.104 168 I CA 0.528 61.799 61.300 -0.048 0.000 1.397 168 I CB -0.260 37.709 38.000 -0.052 0.000 1.072 168 I HN 0.596 nan 8.210 nan 0.000 0.417 169 S N -0.738 114.951 115.700 -0.017 0.000 2.570 169 S HA 0.602 5.093 4.470 0.035 0.000 0.270 169 S C -0.990 173.628 174.600 0.030 0.000 1.149 169 S CA -1.001 57.201 58.200 0.003 0.000 0.837 169 S CB 2.451 65.648 63.200 -0.005 0.000 1.124 169 S HN 0.135 nan 8.310 nan 0.000 0.465 170 Q N 0.806 120.639 119.800 0.053 0.000 2.423 170 Q HA 0.636 4.997 4.340 0.035 0.000 0.278 170 Q C -0.646 175.386 176.000 0.054 0.000 1.097 170 Q CA -0.959 54.886 55.803 0.070 0.000 0.809 170 Q CB 2.448 31.260 28.738 0.125 0.000 1.391 170 Q HN 0.950 nan 8.270 nan 0.000 0.428 171 S N 0.130 115.857 115.700 0.045 0.000 2.593 171 S HA 0.211 4.702 4.470 0.035 0.000 0.269 171 S C -1.966 172.658 174.600 0.040 0.000 1.334 171 S CA -0.939 57.281 58.200 0.033 0.000 1.015 171 S CB 0.614 63.826 63.200 0.020 0.000 0.912 171 S HN 0.379 nan 8.310 nan 0.000 0.541 172 P HA -0.092 nan 4.420 nan 0.000 0.219 172 P C 1.263 178.579 177.300 0.028 0.000 1.146 172 P CA 1.169 64.284 63.100 0.026 0.000 0.808 172 P CB 0.090 31.798 31.700 0.014 0.000 0.779 173 E N -0.360 119.854 120.200 0.025 0.000 2.028 173 E HA -0.120 4.251 4.350 0.035 0.000 0.190 173 E C 2.009 178.648 176.600 0.064 0.000 0.984 173 E CA 0.957 57.372 56.400 0.024 0.000 0.800 173 E CB -0.494 29.206 29.700 0.000 0.000 0.758 173 E HN 0.041 nan 8.360 nan 0.000 0.448 174 A N 1.471 124.333 122.820 0.070 0.000 1.883 174 A HA -0.250 4.092 4.320 0.035 0.000 0.217 174 A C 2.190 179.861 177.584 0.145 0.000 1.186 174 A CA 1.986 54.095 52.037 0.120 0.000 0.624 174 A CB -0.652 18.407 19.000 0.099 0.000 0.822 174 A HN 0.238 nan 8.150 nan 0.000 0.444 175 R N -0.099 120.460 120.500 0.099 0.000 2.081 175 R HA -0.050 4.311 4.340 0.035 0.000 0.235 175 R C 2.137 178.440 176.300 0.005 0.000 1.131 175 R CA 1.892 58.024 56.100 0.054 0.000 0.960 175 R CB -0.606 29.730 30.300 0.060 0.000 0.856 175 R HN 0.388 nan 8.270 nan 0.000 0.436 176 A N -0.507 122.337 122.820 0.040 0.000 1.930 176 A HA -0.187 4.154 4.320 0.035 0.000 0.217 176 A C 2.048 179.693 177.584 0.101 0.000 1.175 176 A CA 1.749 53.810 52.037 0.040 0.000 0.627 176 A CB -0.862 18.155 19.000 0.029 0.000 0.815 176 A HN 0.668 nan 8.150 nan 0.000 0.443 177 H N 0.086 119.183 119.070 0.044 0.000 2.357 177 H HA -0.030 4.547 4.556 0.035 0.000 0.301 177 H C 2.210 177.645 175.328 0.178 0.000 1.082 177 H CA 1.966 58.086 56.048 0.121 0.000 1.342 177 H CB -0.136 29.678 29.762 0.087 0.000 1.389 177 H HN 0.373 nan 8.280 nan 0.000 0.511 178 S N -0.152 115.552 115.700 0.007 0.000 2.382 178 S HA -0.109 4.382 4.470 0.035 0.000 0.228 178 S C 2.125 176.600 174.600 -0.208 0.000 1.027 178 S CA 1.077 59.212 58.200 -0.109 0.000 0.991 178 S CB -0.361 62.799 63.200 -0.067 0.000 0.823 178 S HN 0.320 nan 8.310 nan 0.000 0.469 179 L N 0.204 121.313 121.223 -0.189 0.000 2.027 179 L HA -0.043 4.318 4.340 0.035 0.000 0.206 179 L C 2.014 178.817 176.870 -0.112 0.000 1.074 179 L CA 1.554 56.279 54.840 -0.192 0.000 0.745 179 L CB -0.502 41.477 42.059 -0.133 0.000 0.898 179 L HN 0.481 nan 8.230 nan 0.000 0.433 180 W N -0.308 120.861 121.300 -0.218 0.000 2.317 180 W HA -0.305 4.376 4.660 0.035 0.000 0.318 180 W C 2.693 179.032 176.519 -0.300 0.000 1.227 180 W CA 2.146 59.365 57.345 -0.210 0.000 1.269 180 W CB -0.877 28.499 29.460 -0.140 0.000 1.155 180 W HN 0.223 nan 8.180 nan 0.000 0.484 181 C N 0.454 119.569 119.300 -0.309 0.000 2.385 181 C HA -0.263 4.218 4.460 0.035 0.000 0.275 181 C C 2.997 177.645 174.990 -0.570 0.000 1.207 181 C CA 2.163 60.886 59.018 -0.492 0.000 1.760 181 C CB -1.699 25.919 27.740 -0.204 0.000 2.051 181 C HN 0.552 nan 8.230 nan 0.000 0.467 182 S N -0.211 115.270 115.700 -0.365 0.000 2.527 182 S HA -0.069 4.422 4.470 0.035 0.000 0.222 182 S C 1.448 175.838 174.600 -0.350 0.000 0.985 182 S CA 0.987 59.012 58.200 -0.292 0.000 0.921 182 S CB -0.349 62.745 63.200 -0.177 0.000 0.772 182 S HN 0.731 nan 8.310 nan 0.000 0.529 183 E N 1.170 121.111 120.200 -0.433 0.000 2.028 183 E HA -0.087 4.284 4.350 0.035 0.000 0.190 183 E C 2.238 178.485 176.600 -0.588 0.000 0.984 183 E CA 0.934 57.085 56.400 -0.415 0.000 0.800 183 E CB -0.055 29.430 29.700 -0.359 0.000 0.758 183 E HN 0.316 nan 8.360 nan 0.000 0.448 184 Q N 0.335 119.543 119.800 -0.986 0.000 2.112 184 Q HA -0.205 4.156 4.340 0.035 0.000 0.206 184 Q C 2.405 177.690 176.000 -1.190 0.000 0.987 184 Q CA 1.231 56.222 55.803 -1.354 0.000 0.858 184 Q CB -0.446 26.835 28.738 -2.429 0.000 0.905 184 Q HN 0.369 nan 8.270 nan 0.000 0.420 185 L N 0.207 120.857 121.223 -0.954 0.000 2.017 185 L HA -0.194 4.167 4.340 0.035 0.000 0.208 185 L C 2.511 179.260 176.870 -0.202 0.000 1.073 185 L CA 1.185 55.768 54.840 -0.429 0.000 0.745 185 L CB -0.416 41.517 42.059 -0.210 0.000 0.894 185 L HN 0.112 nan 8.230 nan 0.000 0.432 186 S N -0.688 114.871 115.700 -0.234 0.000 2.353 186 S HA -0.254 4.237 4.470 0.035 0.000 0.222 186 S C 1.889 176.406 174.600 -0.138 0.000 1.035 186 S CA 1.289 59.399 58.200 -0.150 0.000 1.025 186 S CB -0.312 62.796 63.200 -0.153 0.000 0.902 186 S HN 0.440 nan 8.310 nan 0.000 0.440 187 Q N -0.887 118.791 119.800 -0.202 0.000 2.197 187 Q HA -0.197 4.164 4.340 0.035 0.000 0.207 187 Q C 1.841 177.796 176.000 -0.074 0.000 0.984 187 Q CA 1.670 57.382 55.803 -0.152 0.000 0.869 187 Q CB -0.223 28.394 28.738 -0.201 0.000 0.906 187 Q HN 0.684 nan 8.270 nan 0.000 0.426 188 Y N 0.346 120.526 120.300 -0.200 0.000 2.201 188 Y HA -0.054 4.517 4.550 0.036 0.000 0.292 188 Y C 1.809 177.690 175.900 -0.032 0.000 1.119 188 Y CA 0.965 59.023 58.100 -0.070 0.000 1.127 188 Y CB 0.054 38.519 38.460 0.010 0.000 1.019 188 Y HN -0.057 nan 8.280 nan 0.000 0.514 189 L N -0.875 120.405 121.223 0.094 0.000 2.131 189 L HA -0.148 4.213 4.340 0.035 0.000 0.206 189 L C 2.349 179.188 176.870 -0.051 0.000 1.087 189 L CA 0.893 55.750 54.840 0.029 0.000 0.767 189 L CB -0.465 41.644 42.059 0.083 0.000 0.917 189 L HN 0.293 nan 8.230 nan 0.000 0.441 190 M N 0.728 120.295 119.600 -0.056 0.000 2.108 190 M HA -0.108 4.393 4.480 0.035 0.000 0.261 190 M C -0.733 175.524 176.300 -0.072 0.000 1.066 190 M CA 2.136 57.400 55.300 -0.061 0.000 1.107 190 M CB -1.138 31.425 32.600 -0.062 0.000 1.356 190 M HN -0.054 nan 8.290 nan 0.000 0.406 191 P HA -0.037 nan 4.420 nan 0.000 0.221 191 P C 1.628 178.865 177.300 -0.104 0.000 1.150 191 P CA 0.962 64.004 63.100 -0.097 0.000 0.800 191 P CB -0.085 31.546 31.700 -0.116 0.000 0.787 192 V N -0.447 119.390 119.914 -0.128 0.000 2.453 192 V HA -0.193 3.948 4.120 0.035 0.000 0.247 192 V C 2.298 178.347 176.094 -0.074 0.000 1.048 192 V CA 1.449 63.681 62.300 -0.113 0.000 1.049 192 V CB -1.046 30.698 31.823 -0.131 0.000 0.672 192 V HN 0.044 nan 8.190 nan 0.000 0.457 193 I N -0.210 120.322 120.570 -0.063 0.000 2.179 193 I HA -0.182 4.009 4.170 0.035 0.000 0.242 193 I C 2.526 178.612 176.117 -0.050 0.000 1.088 193 I CA 1.340 62.609 61.300 -0.051 0.000 1.357 193 I CB -0.412 37.562 38.000 -0.043 0.000 1.051 193 I HN 0.203 nan 8.210 nan 0.000 0.409 194 K N 0.541 120.911 120.400 -0.051 0.000 2.211 194 K HA -0.180 4.161 4.320 0.035 0.000 0.203 194 K C 1.859 178.432 176.600 -0.046 0.000 1.050 194 K CA 1.008 57.268 56.287 -0.046 0.000 0.945 194 K CB -0.317 32.156 32.500 -0.045 0.000 0.732 194 K HN 0.464 nan 8.250 nan 0.000 0.451 195 E N 1.370 121.539 120.200 -0.052 0.000 2.046 195 E HA -0.112 4.260 4.350 0.035 0.000 0.190 195 E C 1.830 178.402 176.600 -0.046 0.000 0.982 195 E CA 0.770 57.140 56.400 -0.049 0.000 0.800 195 E CB 0.184 29.849 29.700 -0.057 0.000 0.756 195 E HN 0.160 nan 8.360 nan 0.000 0.449 196 R N 0.005 120.475 120.500 -0.050 0.000 2.236 196 R HA -0.007 4.355 4.340 0.035 0.000 0.208 196 R C 2.304 178.574 176.300 -0.051 0.000 1.036 196 R CA 0.472 56.541 56.100 -0.051 0.000 1.001 196 R CB -0.021 30.245 30.300 -0.056 0.000 0.896 196 R HN -0.051 nan 8.270 nan 0.000 0.464 197 R N 0.427 120.898 120.500 -0.048 0.000 2.120 197 R HA -0.105 4.256 4.340 0.035 0.000 0.234 197 R C 1.754 178.030 176.300 -0.040 0.000 1.123 197 R CA 1.723 57.797 56.100 -0.044 0.000 0.975 197 R CB 0.003 30.279 30.300 -0.040 0.000 0.866 197 R HN 0.258 nan 8.270 nan 0.000 0.446 198 V N -3.241 116.651 119.914 -0.037 0.000 3.523 198 V HA 0.307 4.449 4.120 0.035 0.000 0.255 198 V C 0.173 176.249 176.094 -0.030 0.000 1.226 198 V CA 0.475 62.757 62.300 -0.031 0.000 1.092 198 V CB -0.098 31.709 31.823 -0.027 0.000 0.817 198 V HN 0.272 nan 8.190 nan 0.000 0.458 199 N N 2.214 120.893 118.700 -0.034 0.000 2.727 199 N HA 0.435 5.196 4.740 0.035 0.000 0.252 199 N C -3.163 172.324 175.510 -0.039 0.000 1.283 199 N CA -1.612 51.419 53.050 -0.032 0.000 0.782 199 N CB 1.681 40.151 38.487 -0.028 0.000 1.199 199 N HN 0.299 nan 8.380 nan 0.000 0.520 200 P HA 0.318 nan 4.420 nan 0.000 0.290 200 P C 0.469 177.737 177.300 -0.052 0.000 1.276 200 P CA -0.142 62.924 63.100 -0.056 0.000 0.808 200 P CB 1.675 33.333 31.700 -0.071 0.000 0.966 201 G N 0.831 109.599 108.800 -0.053 0.000 2.928 201 G HA2 0.131 4.112 3.960 0.035 0.000 0.163 201 G HA3 0.131 4.112 3.960 0.035 0.000 0.163 201 G C 0.655 175.518 174.900 -0.062 0.000 1.573 201 G CA -0.084 44.989 45.100 -0.045 0.000 1.084 201 G HN 0.490 nan 8.290 nan 0.000 0.569 202 S N -0.056 115.608 115.700 -0.059 0.000 2.603 202 S HA 0.138 4.629 4.470 0.035 0.000 0.232 202 S C 0.515 175.061 174.600 -0.089 0.000 1.016 202 S CA 0.118 58.269 58.200 -0.082 0.000 0.976 202 S CB -0.434 62.724 63.200 -0.070 0.000 0.921 202 S HN 0.674 nan 8.310 nan 0.000 0.516 203 D N 1.157 121.516 120.400 -0.068 0.000 2.362 203 D HA -0.057 4.604 4.640 0.035 0.000 0.238 203 D C 1.421 177.667 176.300 -0.090 0.000 1.212 203 D CA -0.368 53.598 54.000 -0.057 0.000 0.902 203 D CB 0.651 41.427 40.800 -0.039 0.000 1.180 203 D HN 0.160 nan 8.370 nan 0.000 0.445 204 L N 0.867 122.046 121.223 -0.074 0.000 2.042 204 L HA -0.190 4.172 4.340 0.035 0.000 0.210 204 L C 2.340 179.149 176.870 -0.103 0.000 1.076 204 L CA 1.450 56.234 54.840 -0.093 0.000 0.749 204 L CB -0.348 41.667 42.059 -0.073 0.000 0.893 204 L HN 0.523 nan 8.230 nan 0.000 0.432 205 I N -1.535 118.989 120.570 -0.076 0.000 2.163 205 I HA -0.317 3.874 4.170 0.035 0.000 0.243 205 I C 2.428 178.491 176.117 -0.090 0.000 1.085 205 I CA 1.395 62.655 61.300 -0.068 0.000 1.347 205 I CB -0.711 37.262 38.000 -0.045 0.000 1.044 205 I HN 0.193 nan 8.210 nan 0.000 0.408 206 S N 1.171 116.812 115.700 -0.099 0.000 2.374 206 S HA -0.173 4.318 4.470 0.035 0.000 0.227 206 S C 2.014 176.516 174.600 -0.162 0.000 1.037 206 S CA 1.529 59.660 58.200 -0.114 0.000 1.024 206 S CB -0.429 62.706 63.200 -0.108 0.000 0.861 206 S HN 0.329 nan 8.310 nan 0.000 0.456 207 I N 1.482 121.913 120.570 -0.232 0.000 2.179 207 I HA -0.183 4.008 4.170 0.035 0.000 0.242 207 I C 1.975 177.943 176.117 -0.248 0.000 1.088 207 I CA 1.086 62.167 61.300 -0.365 0.000 1.357 207 I CB -0.472 37.172 38.000 -0.594 0.000 1.051 207 I HN 0.215 nan 8.210 nan 0.000 0.409 208 L N 0.062 121.185 121.223 -0.166 0.000 2.261 208 L HA -0.205 4.156 4.340 0.035 0.000 0.216 208 L C 1.184 178.002 176.870 -0.087 0.000 1.114 208 L CA 0.502 55.279 54.840 -0.105 0.000 0.777 208 L CB -0.695 41.320 42.059 -0.073 0.000 0.910 208 L HN 0.384 nan 8.230 nan 0.000 0.440 209 C N 1.070 120.313 119.300 -0.095 0.000 3.089 209 C HA 0.333 4.814 4.460 0.035 0.000 0.548 209 C C 1.057 175.999 174.990 -0.080 0.000 1.205 209 C CA -0.379 58.593 59.018 -0.076 0.000 1.398 209 C CB -1.987 25.711 27.740 -0.070 0.000 1.764 209 C HN 0.520 nan 8.230 nan 0.000 0.638 218 L N 1.016 122.228 121.223 -0.018 0.000 2.319 218 L HA 0.828 5.189 4.340 0.035 0.000 0.267 218 L C 0.980 177.839 176.870 -0.019 0.000 1.011 218 L CA -0.948 53.882 54.840 -0.016 0.000 0.818 218 L CB 2.045 44.095 42.059 -0.015 0.000 1.316 218 L HN 0.678 nan 8.230 nan 0.000 0.432 219 S N -1.286 114.405 115.700 -0.016 0.000 2.632 219 S HA 0.146 4.638 4.470 0.035 0.000 0.267 219 S C 0.485 175.073 174.600 -0.021 0.000 1.276 219 S CA -0.602 57.588 58.200 -0.018 0.000 0.998 219 S CB 1.118 64.309 63.200 -0.015 0.000 0.953 219 S HN 0.655 nan 8.310 nan 0.000 0.547 220 D N 1.669 122.055 120.400 -0.023 0.000 2.103 220 D HA -0.141 4.520 4.640 0.035 0.000 0.190 220 D C 1.717 178.003 176.300 -0.024 0.000 0.997 220 D CA 1.706 55.690 54.000 -0.027 0.000 0.833 220 D CB -0.299 40.484 40.800 -0.029 0.000 0.961 220 D HN 0.568 nan 8.370 nan 0.000 0.447 221 K N 0.854 121.241 120.400 -0.022 0.000 2.097 221 K HA -0.100 4.242 4.320 0.035 0.000 0.206 221 K C 1.739 178.331 176.600 -0.014 0.000 1.049 221 K CA 0.835 57.110 56.287 -0.020 0.000 0.933 221 K CB -0.168 32.320 32.500 -0.019 0.000 0.717 221 K HN 0.087 nan 8.250 nan 0.000 0.442 222 D N 0.522 120.914 120.400 -0.012 0.000 2.092 222 D HA -0.158 4.503 4.640 0.035 0.000 0.193 222 D C 1.870 178.165 176.300 -0.008 0.000 0.994 222 D CA 1.238 55.234 54.000 -0.008 0.000 0.828 222 D CB -0.145 40.651 40.800 -0.008 0.000 0.963 222 D HN 0.166 nan 8.370 nan 0.000 0.450 223 I N 0.478 121.040 120.570 -0.015 0.000 2.286 223 I HA -0.230 3.961 4.170 0.035 0.000 0.248 223 I C 2.415 178.524 176.117 -0.013 0.000 1.115 223 I CA 0.308 61.597 61.300 -0.017 0.000 1.392 223 I CB -0.134 37.851 38.000 -0.026 0.000 1.065 223 I HN 0.005 nan 8.210 nan 0.000 0.418 224 L N 1.335 122.550 121.223 -0.014 0.000 2.012 224 L HA -0.194 4.167 4.340 0.035 0.000 0.210 224 L C 2.589 179.459 176.870 -0.000 0.000 1.073 224 L CA 2.207 57.041 54.840 -0.010 0.000 0.748 224 L CB -0.807 41.240 42.059 -0.019 0.000 0.891 224 L HN 0.198 nan 8.230 nan 0.000 0.431 225 A N -0.470 122.351 122.820 0.001 0.000 1.865 225 A HA -0.235 4.106 4.320 0.035 0.000 0.217 225 A C 2.382 179.976 177.584 0.017 0.000 1.191 225 A CA 2.126 54.170 52.037 0.011 0.000 0.623 225 A CB -1.151 17.855 19.000 0.011 0.000 0.826 225 A HN 0.523 nan 8.150 nan 0.000 0.444 226 L N -0.505 120.725 121.223 0.010 0.000 1.990 226 L HA -0.234 4.128 4.340 0.035 0.000 0.213 226 L C 2.540 179.415 176.870 0.009 0.000 1.072 226 L CA 1.849 56.695 54.840 0.010 0.000 0.755 226 L CB -0.309 41.751 42.059 0.000 0.000 0.889 226 L HN 0.474 nan 8.230 nan 0.000 0.432 227 I N -0.533 120.039 120.570 0.003 0.000 2.151 227 I HA -0.395 3.796 4.170 0.035 0.000 0.243 227 I C 2.402 178.532 176.117 0.022 0.000 1.080 227 I CA 1.579 62.881 61.300 0.005 0.000 1.339 227 I CB -0.240 37.764 38.000 0.006 0.000 1.039 227 I HN 0.298 nan 8.210 nan 0.000 0.409 228 L N 0.116 121.357 121.223 0.031 0.000 2.083 228 L HA -0.238 4.124 4.340 0.035 0.000 0.209 228 L C 2.256 179.164 176.870 0.064 0.000 1.083 228 L CA 1.314 56.184 54.840 0.050 0.000 0.752 228 L CB -0.691 41.394 42.059 0.043 0.000 0.899 228 L HN 0.363 nan 8.230 nan 0.000 0.433 229 N N -0.446 118.285 118.700 0.052 0.000 2.331 229 N HA -0.106 4.655 4.740 0.035 0.000 0.180 229 N C 1.767 177.313 175.510 0.060 0.000 1.019 229 N CA 1.061 54.149 53.050 0.064 0.000 0.881 229 N CB 0.203 38.725 38.487 0.059 0.000 0.972 229 N HN 0.158 nan 8.380 nan 0.000 0.435 230 V N 1.475 121.408 119.914 0.031 0.000 2.719 230 V HA -0.126 4.016 4.120 0.035 0.000 0.252 230 V C 2.280 178.373 176.094 -0.001 0.000 1.065 230 V CA 0.643 62.946 62.300 0.004 0.000 1.086 230 V CB -0.289 31.517 31.823 -0.030 0.000 0.700 230 V HN 0.189 nan 8.190 nan 0.000 0.467 231 L N -0.556 120.679 121.223 0.020 0.000 2.056 231 L HA -0.091 4.270 4.340 0.035 0.000 0.207 231 L C 2.165 179.061 176.870 0.043 0.000 1.078 231 L CA 1.983 56.830 54.840 0.012 0.000 0.749 231 L CB -0.466 41.625 42.059 0.054 0.000 0.901 231 L HN 0.103 nan 8.230 nan 0.000 0.433 232 L N -0.236 121.068 121.223 0.134 0.000 2.072 232 L HA -0.007 4.354 4.340 0.035 0.000 0.205 232 L C 2.742 179.726 176.870 0.191 0.000 1.079 232 L CA 1.838 56.817 54.840 0.231 0.000 0.752 232 L CB -1.973 40.206 42.059 0.200 0.000 0.906 232 L HN 0.427 nan 8.230 nan 0.000 0.436 233 A N -0.391 122.510 122.820 0.134 0.000 1.898 233 A HA -0.062 4.279 4.320 0.035 0.000 0.216 233 A C 2.264 179.917 177.584 0.116 0.000 1.181 233 A CA 1.653 53.772 52.037 0.135 0.000 0.620 233 A CB -0.525 18.540 19.000 0.109 0.000 0.819 233 A HN 0.370 nan 8.150 nan 0.000 0.442 234 A N -1.723 121.129 122.820 0.054 0.000 2.218 234 A HA 0.256 4.597 4.320 0.035 0.000 0.209 234 A C 1.922 179.525 177.584 0.032 0.000 1.168 234 A CA 1.492 53.548 52.037 0.031 0.000 0.804 234 A CB -0.393 18.563 19.000 -0.073 0.000 0.834 234 A HN 0.414 nan 8.150 nan 0.000 0.482 235 T N -0.830 113.727 114.554 0.004 0.000 3.115 235 T HA -0.006 4.365 4.350 0.035 0.000 0.235 235 T C 1.679 176.421 174.700 0.070 0.000 0.999 235 T CA 0.658 62.725 62.100 -0.055 0.000 1.276 235 T CB -0.261 68.398 68.868 -0.349 0.000 0.967 235 T HN 0.378 nan 8.240 nan 0.000 0.420 236 E N 1.400 121.695 120.200 0.159 0.000 2.055 236 E HA -0.183 4.188 4.350 0.035 0.000 0.209 236 E C -0.532 176.173 176.600 0.175 0.000 1.036 236 E CA 1.868 58.393 56.400 0.208 0.000 0.849 236 E CB -1.728 28.121 29.700 0.248 0.000 0.767 236 E HN 0.372 nan 8.360 nan 0.000 0.461 237 P HA -0.076 nan 4.420 nan 0.000 0.220 237 P C 1.084 178.494 177.300 0.183 0.000 1.148 237 P CA 1.777 64.979 63.100 0.170 0.000 0.803 237 P CB -0.067 31.740 31.700 0.178 0.000 0.782 238 A N 0.734 123.670 122.820 0.194 0.000 1.897 238 A HA -0.187 4.154 4.320 0.035 0.000 0.215 238 A C 2.015 179.732 177.584 0.223 0.000 1.181 238 A CA 1.931 54.101 52.037 0.222 0.000 0.620 238 A CB -1.448 17.690 19.000 0.230 0.000 0.821 238 A HN 0.315 nan 8.150 nan 0.000 0.443 239 D N -0.585 119.932 120.400 0.195 0.000 2.183 239 D HA -0.124 4.538 4.640 0.035 0.000 0.203 239 D C 1.709 178.110 176.300 0.167 0.000 0.969 239 D CA 1.360 55.473 54.000 0.188 0.000 0.842 239 D CB -0.169 40.722 40.800 0.152 0.000 0.957 239 D HN 0.426 nan 8.370 nan 0.000 0.484 240 K N -0.201 120.296 120.400 0.161 0.000 2.001 240 K HA -0.075 4.266 4.320 0.035 0.000 0.208 240 K C 2.204 178.903 176.600 0.165 0.000 1.048 240 K CA 1.817 58.196 56.287 0.154 0.000 0.932 240 K CB -0.276 32.312 32.500 0.147 0.000 0.715 240 K HN 0.140 nan 8.250 nan 0.000 0.437 241 T N 2.158 116.812 114.554 0.167 0.000 2.720 241 T HA -0.166 4.205 4.350 0.035 0.000 0.268 241 T C 1.739 176.541 174.700 0.169 0.000 1.037 241 T CA 1.193 63.393 62.100 0.168 0.000 1.144 241 T CB -0.287 68.682 68.868 0.169 0.000 0.864 241 T HN 0.080 nan 8.240 nan 0.000 0.444 242 L N 1.697 123.020 121.223 0.167 0.000 1.989 242 L HA -0.047 4.315 4.340 0.035 0.000 0.211 242 L C 2.669 179.621 176.870 0.136 0.000 1.071 242 L CA 2.182 57.107 54.840 0.141 0.000 0.749 242 L CB -1.186 40.954 42.059 0.135 0.000 0.890 242 L HN 0.244 nan 8.230 nan 0.000 0.431 243 A N -0.782 122.128 122.820 0.150 0.000 1.902 243 A HA -0.174 4.167 4.320 0.035 0.000 0.217 243 A C 2.288 179.989 177.584 0.196 0.000 1.181 243 A CA 2.043 54.172 52.037 0.153 0.000 0.623 243 A CB -0.936 18.152 19.000 0.147 0.000 0.818 243 A HN 0.528 nan 8.150 nan 0.000 0.443 244 L N -1.331 120.022 121.223 0.217 0.000 2.056 244 L HA -0.172 4.190 4.340 0.035 0.000 0.207 244 L C 2.816 179.850 176.870 0.273 0.000 1.078 244 L CA 1.753 56.765 54.840 0.286 0.000 0.749 244 L CB -0.361 41.870 42.059 0.287 0.000 0.901 244 L HN 0.617 nan 8.230 nan 0.000 0.433 245 M N -0.204 119.516 119.600 0.200 0.000 2.077 245 M HA -0.219 4.282 4.480 0.035 0.000 0.261 245 M C 2.298 178.651 176.300 0.089 0.000 1.070 245 M CA 1.906 57.304 55.300 0.163 0.000 1.125 245 M CB -0.088 32.606 32.600 0.157 0.000 1.339 245 M HN 0.083 nan 8.290 nan 0.000 0.409 246 I N -0.200 120.417 120.570 0.079 0.000 2.208 246 I HA -0.333 3.858 4.170 0.035 0.000 0.245 246 I C 2.398 178.505 176.117 -0.017 0.000 1.097 246 I CA 1.658 62.973 61.300 0.026 0.000 1.363 246 I CB -0.536 37.477 38.000 0.021 0.000 1.051 246 I HN 0.433 nan 8.210 nan 0.000 0.413 247 Y N 0.778 121.012 120.300 -0.109 0.000 2.145 247 Y HA -0.305 4.266 4.550 0.035 0.000 0.286 247 Y C 2.659 178.314 175.900 -0.408 0.000 1.145 247 Y CA 1.826 59.781 58.100 -0.241 0.000 1.148 247 Y CB -0.430 37.854 38.460 -0.293 0.000 0.981 247 Y HN 0.232 nan 8.280 nan 0.000 0.507 248 H N -0.411 118.356 119.070 -0.505 0.000 2.470 248 H HA -0.023 4.554 4.556 0.035 0.000 0.289 248 H C 2.367 177.273 175.328 -0.704 0.000 1.033 248 H CA 1.454 56.969 56.048 -0.889 0.000 1.331 248 H CB -0.066 28.896 29.762 -1.333 0.000 1.414 248 H HN 0.391 nan 8.280 nan 0.000 0.545 249 L N 0.252 121.323 121.223 -0.254 0.000 2.056 249 L HA -0.152 4.209 4.340 0.035 0.000 0.207 249 L C 2.463 179.251 176.870 -0.136 0.000 1.078 249 L CA 0.759 55.558 54.840 -0.068 0.000 0.749 249 L CB -0.288 41.777 42.059 0.010 0.000 0.901 249 L HN 0.181 nan 8.230 nan 0.000 0.433 250 L N -0.464 120.628 121.223 -0.218 0.000 2.156 250 L HA -0.176 4.185 4.340 0.035 0.000 0.208 250 L C 2.060 178.759 176.870 -0.285 0.000 1.095 250 L CA 0.894 55.608 54.840 -0.208 0.000 0.770 250 L CB -0.428 41.524 42.059 -0.179 0.000 0.914 250 L HN 0.316 nan 8.230 nan 0.000 0.439 251 N N 0.190 118.587 118.700 -0.506 0.000 2.512 251 N HA -0.097 4.665 4.740 0.035 0.000 0.183 251 N C 0.206 175.565 175.510 -0.252 0.000 1.073 251 N CA 0.664 53.420 53.050 -0.490 0.000 0.911 251 N CB 0.184 38.164 38.487 -0.844 0.000 0.964 251 N HN 0.243 nan 8.380 nan 0.000 0.447 252 N N 0.097 118.691 118.700 -0.176 0.000 2.765 252 N HA 0.156 4.918 4.740 0.035 0.000 0.277 252 N C -2.311 173.185 175.510 -0.023 0.000 1.750 252 N CA -0.931 52.089 53.050 -0.050 0.000 0.827 252 N CB 1.697 40.221 38.487 0.062 0.000 1.200 252 N HN 0.230 nan 8.380 nan 0.000 0.494 253 P HA -0.126 nan 4.420 nan 0.000 0.221 253 P C 0.923 178.221 177.300 -0.004 0.000 1.145 253 P CA 1.245 64.327 63.100 -0.030 0.000 0.795 253 P CB 0.614 32.294 31.700 -0.035 0.000 0.775 254 E N -0.027 120.178 120.200 0.008 0.000 2.285 254 E HA -0.077 4.294 4.350 0.035 0.000 0.194 254 E C 2.156 178.786 176.600 0.051 0.000 0.997 254 E CA 0.713 57.126 56.400 0.021 0.000 0.845 254 E CB -0.321 29.389 29.700 0.016 0.000 0.782 254 E HN 0.465 nan 8.360 nan 0.000 0.491 255 Q N -0.297 119.541 119.800 0.063 0.000 2.172 255 Q HA -0.058 4.303 4.340 0.035 0.000 0.200 255 Q C 2.110 178.143 176.000 0.055 0.000 0.964 255 Q CA 1.031 56.885 55.803 0.084 0.000 0.855 255 Q CB -0.114 28.676 28.738 0.087 0.000 0.918 255 Q HN 0.146 nan 8.270 nan 0.000 0.444 256 M N 1.340 120.962 119.600 0.036 0.000 2.086 256 M HA -0.159 4.343 4.480 0.035 0.000 0.261 256 M C 1.252 177.561 176.300 0.015 0.000 1.067 256 M CA 1.637 56.946 55.300 0.015 0.000 1.116 256 M CB -0.127 32.468 32.600 -0.009 0.000 1.348 256 M HN 0.026 nan 8.290 nan 0.000 0.407 257 N N 0.884 119.594 118.700 0.017 0.000 2.149 257 N HA -0.166 4.596 4.740 0.035 0.000 0.188 257 N C 1.297 176.824 175.510 0.029 0.000 1.019 257 N CA 1.721 54.780 53.050 0.016 0.000 0.857 257 N CB -0.813 37.681 38.487 0.011 0.000 0.997 257 N HN 0.453 nan 8.380 nan 0.000 0.426 258 D N 0.321 120.755 120.400 0.056 0.000 2.116 258 D HA -0.100 4.562 4.640 0.035 0.000 0.193 258 D C 2.040 178.377 176.300 0.061 0.000 0.998 258 D CA 0.708 54.763 54.000 0.091 0.000 0.836 258 D CB -0.451 40.481 40.800 0.221 0.000 0.951 258 D HN 0.031 nan 8.370 nan 0.000 0.449 259 V N 0.718 120.653 119.914 0.036 0.000 2.427 259 V HA -0.176 3.965 4.120 0.035 0.000 0.248 259 V C 2.565 178.663 176.094 0.008 0.000 1.051 259 V CA 0.988 63.296 62.300 0.014 0.000 1.048 259 V CB -0.377 31.448 31.823 0.004 0.000 0.666 259 V HN 0.212 nan 8.190 nan 0.000 0.456 260 L N -0.040 121.186 121.223 0.006 0.000 2.093 260 L HA -0.106 4.255 4.340 0.035 0.000 0.208 260 L C 2.523 179.393 176.870 0.000 0.000 1.085 260 L CA 1.504 56.342 54.840 -0.003 0.000 0.755 260 L CB -0.535 41.520 42.059 -0.006 0.000 0.904 260 L HN 0.372 nan 8.230 nan 0.000 0.435 261 A N -1.819 121.006 122.820 0.008 0.000 2.123 261 A HA -0.064 4.277 4.320 0.035 0.000 0.214 261 A C 0.455 178.046 177.584 0.011 0.000 1.152 261 A CA 0.621 52.663 52.037 0.008 0.000 0.728 261 A CB 0.015 19.021 19.000 0.010 0.000 0.814 261 A HN 0.308 nan 8.150 nan 0.000 0.464 262 D N -1.029 119.381 120.400 0.016 0.000 2.336 262 D HA 0.250 4.912 4.640 0.035 0.000 0.248 262 D C 0.545 176.853 176.300 0.012 0.000 1.326 262 D CA -0.474 53.535 54.000 0.016 0.000 0.973 262 D CB 0.586 41.403 40.800 0.028 0.000 1.255 262 D HN -0.065 nan 8.370 nan 0.000 0.558 263 R N 1.120 121.622 120.500 0.003 0.000 2.328 263 R HA -0.028 4.334 4.340 0.035 0.000 0.207 263 R C 1.570 177.869 176.300 -0.001 0.000 1.056 263 R CA 0.506 56.605 56.100 -0.003 0.000 1.016 263 R CB -0.466 29.827 30.300 -0.011 0.000 0.872 263 R HN 0.440 nan 8.270 nan 0.000 0.471 264 S N -0.109 115.594 115.700 0.005 0.000 2.603 264 S HA 0.028 4.519 4.470 0.035 0.000 0.229 264 S C 1.758 176.368 174.600 0.016 0.000 0.972 264 S CA 0.333 58.538 58.200 0.009 0.000 0.935 264 S CB -0.225 62.982 63.200 0.013 0.000 0.769 264 S HN 0.250 nan 8.310 nan 0.000 0.536 265 L N 0.758 121.988 121.223 0.012 0.000 2.558 265 L HA 0.164 4.525 4.340 0.035 0.000 0.225 265 L C 2.105 178.973 176.870 -0.003 0.000 1.128 265 L CA 0.018 54.858 54.840 -0.002 0.000 0.868 265 L CB -0.210 41.839 42.059 -0.017 0.000 1.006 265 L HN 0.221 nan 8.230 nan 0.000 0.454 266 V N 0.809 120.727 119.914 0.007 0.000 2.343 266 V HA -0.159 3.982 4.120 0.035 0.000 0.247 266 V C -0.226 175.898 176.094 0.049 0.000 1.051 266 V CA 1.865 64.175 62.300 0.017 0.000 1.036 266 V CB -1.275 30.549 31.823 0.002 0.000 0.654 266 V HN 0.347 nan 8.190 nan 0.000 0.451 267 P HA -0.133 nan 4.420 nan 0.000 0.218 267 P C 1.682 179.143 177.300 0.267 0.000 1.148 267 P CA 1.371 64.562 63.100 0.151 0.000 0.822 267 P CB -0.085 31.692 31.700 0.128 0.000 0.784 268 R N -0.675 119.892 120.500 0.112 0.000 2.073 268 R HA 0.044 4.405 4.340 0.035 0.000 0.229 268 R C 2.278 178.553 176.300 -0.042 0.000 1.120 268 R CA 1.364 57.476 56.100 0.020 0.000 0.967 268 R CB -1.029 29.228 30.300 -0.073 0.000 0.862 268 R HN 0.129 nan 8.270 nan 0.000 0.436 269 A N 1.585 124.389 122.820 -0.027 0.000 1.883 269 A HA -0.161 4.180 4.320 0.035 0.000 0.217 269 A C 2.173 179.820 177.584 0.106 0.000 1.186 269 A CA 1.281 53.326 52.037 0.013 0.000 0.624 269 A CB -0.546 18.486 19.000 0.053 0.000 0.822 269 A HN 0.163 nan 8.150 nan 0.000 0.444 270 I N -0.216 120.447 120.570 0.155 0.000 2.127 270 I HA -0.321 3.870 4.170 0.035 0.000 0.241 270 I C 3.021 179.253 176.117 0.192 0.000 1.075 270 I CA 1.260 62.699 61.300 0.231 0.000 1.334 270 I CB -0.466 37.732 38.000 0.330 0.000 1.040 270 I HN 0.360 nan 8.210 nan 0.000 0.405 271 A N 0.369 123.302 122.820 0.187 0.000 1.908 271 A HA -0.293 4.049 4.320 0.035 0.000 0.218 271 A C 2.223 179.650 177.584 -0.262 0.000 1.181 271 A CA 2.285 54.231 52.037 -0.153 0.000 0.627 271 A CB -0.636 18.246 19.000 -0.197 0.000 0.818 271 A HN 0.468 nan 8.150 nan 0.000 0.445 272 E N -0.428 119.655 120.200 -0.196 0.000 2.150 272 E HA -0.095 4.277 4.350 0.035 0.000 0.193 272 E C 1.932 178.500 176.600 -0.054 0.000 0.985 272 E CA 1.800 58.024 56.400 -0.293 0.000 0.814 272 E CB -0.533 28.806 29.700 -0.601 0.000 0.752 272 E HN 0.513 nan 8.360 nan 0.000 0.466 273 T N 0.827 115.472 114.554 0.151 0.000 2.746 273 T HA -0.101 4.270 4.350 0.035 0.000 0.267 273 T C 1.757 176.497 174.700 0.066 0.000 1.039 273 T CA 1.279 63.526 62.100 0.245 0.000 1.142 273 T CB -0.211 68.800 68.868 0.238 0.000 0.866 273 T HN 0.142 nan 8.240 nan 0.000 0.444 274 L N 0.339 121.505 121.223 -0.095 0.000 2.093 274 L HA -0.034 4.327 4.340 0.035 0.000 0.208 274 L C 2.911 179.611 176.870 -0.284 0.000 1.085 274 L CA 1.216 55.906 54.840 -0.250 0.000 0.755 274 L CB -0.448 41.306 42.059 -0.509 0.000 0.904 274 L HN 0.154 nan 8.230 nan 0.000 0.435 275 R N -0.845 119.438 120.500 -0.362 0.000 2.066 275 R HA -0.219 4.143 4.340 0.035 0.000 0.232 275 R C 2.451 178.721 176.300 -0.049 0.000 1.131 275 R CA 1.651 57.603 56.100 -0.247 0.000 0.955 275 R CB -0.328 29.722 30.300 -0.416 0.000 0.851 275 R HN 0.202 nan 8.270 nan 0.000 0.432 276 Y N 0.604 120.814 120.300 -0.151 0.000 2.220 276 Y HA 0.002 4.574 4.550 0.036 0.000 0.291 276 Y C 0.348 176.223 175.900 -0.041 0.000 1.129 276 Y CA 1.274 59.315 58.100 -0.099 0.000 1.161 276 Y CB 0.570 38.989 38.460 -0.069 0.000 0.997 276 Y HN -0.171 nan 8.280 nan 0.000 0.522 277 K N 1.235 121.650 120.400 0.025 0.000 3.029 277 K HA 0.266 4.607 4.320 0.035 0.000 0.169 277 K C -2.980 173.705 176.600 0.142 0.000 1.090 277 K CA -1.885 54.458 56.287 0.092 0.000 0.883 277 K CB 0.892 33.443 32.500 0.086 0.000 1.080 277 K HN 0.048 nan 8.250 nan 0.000 0.613 278 P HA 0.006 nan 4.420 nan 0.000 0.261 278 P C -2.139 175.211 177.300 0.083 0.000 1.183 278 P CA -0.669 62.465 63.100 0.056 0.000 0.761 278 P CB 0.521 32.246 31.700 0.042 0.000 0.785 279 P HA -0.110 nan 4.420 nan 0.000 0.216 279 P C 0.230 177.558 177.300 0.046 0.000 1.153 279 P CA 1.143 64.293 63.100 0.083 0.000 0.848 279 P CB 0.083 31.837 31.700 0.091 0.000 0.787 280 V N 1.978 121.891 119.914 -0.001 0.000 2.368 280 V HA 0.085 4.226 4.120 0.035 0.000 0.266 280 V C 1.421 177.460 176.094 -0.092 0.000 1.045 280 V CA 0.046 62.286 62.300 -0.100 0.000 0.899 280 V CB 0.878 32.635 31.823 -0.110 0.000 1.006 280 V HN 0.054 nan 8.190 nan 0.000 0.470 281 Q N 3.523 123.265 119.800 -0.096 0.000 2.163 281 Q HA 0.230 4.591 4.340 0.035 0.000 0.198 281 Q C 0.178 176.174 176.000 -0.007 0.000 0.954 281 Q CA 0.935 56.734 55.803 -0.007 0.000 0.851 281 Q CB 0.492 29.276 28.738 0.077 0.000 0.928 281 Q HN 0.588 nan 8.270 nan 0.000 0.459 282 L N 1.305 122.484 121.223 -0.074 0.000 2.333 282 L HA 0.491 4.852 4.340 0.035 0.000 0.280 282 L C -0.485 176.398 176.870 0.022 0.000 1.004 282 L CA -0.497 54.388 54.840 0.075 0.000 0.820 282 L CB 1.780 44.005 42.059 0.277 0.000 1.247 282 L HN -0.036 nan 8.230 nan 0.000 0.416 283 I N 5.455 126.082 120.570 0.094 0.000 2.390 283 I HA 0.298 4.489 4.170 0.035 0.000 0.283 283 I C -2.103 174.032 176.117 0.029 0.000 1.016 283 I CA -1.854 59.493 61.300 0.079 0.000 1.151 283 I CB 1.839 39.853 38.000 0.024 0.000 1.293 283 I HN 0.299 nan 8.210 nan 0.000 0.458 284 P HA 0.258 nan 4.420 nan 0.000 0.274 284 P C -0.827 176.314 177.300 -0.265 0.000 1.231 284 P CA -0.448 62.402 63.100 -0.417 0.000 0.790 284 P CB 1.017 32.468 31.700 -0.415 0.000 0.951 285 R N 1.168 121.478 120.500 -0.317 0.000 2.604 285 R HA 0.343 4.704 4.340 0.035 0.000 0.281 285 R C -0.320 175.912 176.300 -0.114 0.000 1.020 285 R CA -0.904 55.111 56.100 -0.140 0.000 0.899 285 R CB 1.853 32.133 30.300 -0.033 0.000 1.205 285 R HN 0.543 nan 8.270 nan 0.000 0.450 286 Q N 2.090 121.853 119.800 -0.063 0.000 2.235 286 Q HA 0.402 4.763 4.340 0.035 0.000 0.250 286 Q C -0.733 175.274 176.000 0.012 0.000 0.909 286 Q CA -0.426 55.355 55.803 -0.037 0.000 0.910 286 Q CB 1.170 29.880 28.738 -0.047 0.000 1.223 286 Q HN 0.534 nan 8.270 nan 0.000 0.432 287 L N 3.255 124.487 121.223 0.016 0.000 2.281 287 L HA 0.171 4.532 4.340 0.035 0.000 0.285 287 L C 0.808 177.635 176.870 -0.073 0.000 1.074 287 L CA -0.136 54.684 54.840 -0.033 0.000 0.817 287 L CB 1.089 43.151 42.059 0.005 0.000 1.168 287 L HN 0.967 nan 8.230 nan 0.000 0.434 288 S N 2.238 117.861 115.700 -0.128 0.000 2.562 288 S HA 0.039 4.530 4.470 0.035 0.000 0.221 288 S C 0.317 174.859 174.600 -0.097 0.000 0.975 288 S CA -0.197 57.941 58.200 -0.102 0.000 0.918 288 S CB 0.030 63.162 63.200 -0.114 0.000 0.772 288 S HN 0.756 nan 8.310 nan 0.000 0.531 289 Q N -0.434 119.296 119.800 -0.117 0.000 2.782 289 Q HA 0.416 4.777 4.340 0.035 0.000 0.308 289 Q C -2.257 173.689 176.000 -0.089 0.000 0.883 289 Q CA -1.218 54.527 55.803 -0.097 0.000 0.755 289 Q CB 0.178 28.848 28.738 -0.113 0.000 1.454 289 Q HN 0.005 nan 8.270 nan 0.000 0.452 290 D N 1.140 121.499 120.400 -0.068 0.000 2.389 290 D HA 0.445 5.106 4.640 0.035 0.000 0.247 290 D C -0.474 175.781 176.300 -0.076 0.000 1.128 290 D CA 0.493 54.457 54.000 -0.059 0.000 0.884 290 D CB 1.612 42.386 40.800 -0.044 0.000 1.194 290 D HN 0.509 nan 8.370 nan 0.000 0.441 291 T N -0.148 114.366 114.554 -0.066 0.000 2.830 291 T HA 0.332 4.703 4.350 0.035 0.000 0.322 291 T C -1.725 172.961 174.700 -0.022 0.000 1.501 291 T CA -0.631 61.436 62.100 -0.054 0.000 1.036 291 T CB 1.231 70.037 68.868 -0.104 0.000 1.379 291 T HN 0.033 nan 8.240 nan 0.000 0.493 292 V N 3.753 123.658 119.914 -0.015 0.000 2.384 292 V HA 0.619 4.761 4.120 0.035 0.000 0.287 292 V C 0.126 176.212 176.094 -0.014 0.000 1.020 292 V CA -0.611 61.672 62.300 -0.029 0.000 0.850 292 V CB 1.374 33.167 31.823 -0.051 0.000 0.987 292 V HN 0.786 nan 8.190 nan 0.000 0.436 293 V N 3.494 123.404 119.914 -0.007 0.000 2.370 293 V HA 0.966 5.107 4.120 0.035 0.000 0.283 293 V C 0.856 176.917 176.094 -0.056 0.000 1.023 293 V CA 0.543 62.822 62.300 -0.035 0.000 0.857 293 V CB 0.306 32.124 31.823 -0.007 0.000 0.985 293 V HN 1.296 nan 8.190 nan 0.000 0.443 294 G N 4.658 113.411 108.800 -0.078 0.000 3.181 294 G HA2 -0.218 3.763 3.960 0.035 0.000 0.322 294 G HA3 -0.218 3.763 3.960 0.035 0.000 0.322 294 G C 0.904 175.778 174.900 -0.044 0.000 1.246 294 G CA 0.770 45.843 45.100 -0.046 0.000 0.989 294 G HN 1.905 nan 8.290 nan 0.000 0.607 295 G N -0.892 107.891 108.800 -0.028 0.000 2.687 295 G HA2 0.483 4.465 3.960 0.035 0.000 0.201 295 G HA3 0.483 4.465 3.960 0.035 0.000 0.201 295 G C 0.800 175.679 174.900 -0.034 0.000 1.211 295 G CA 0.903 45.988 45.100 -0.025 0.000 0.637 295 G HN 0.714 nan 8.290 nan 0.000 0.900 296 M N 2.006 121.583 119.600 -0.038 0.000 2.245 296 M HA 0.265 4.766 4.480 0.035 0.000 0.344 296 M C -0.146 176.086 176.300 -0.113 0.000 1.170 296 M CA 0.034 55.295 55.300 -0.065 0.000 1.135 296 M CB 1.044 33.607 32.600 -0.061 0.000 1.574 296 M HN 0.212 nan 8.290 nan 0.000 0.452 297 E N 4.444 124.580 120.200 -0.107 0.000 2.227 297 E HA 0.440 4.811 4.350 0.035 0.000 0.282 297 E C -1.590 174.907 176.600 -0.171 0.000 1.015 297 E CA -0.459 55.874 56.400 -0.112 0.000 0.823 297 E CB 0.833 30.493 29.700 -0.068 0.000 1.081 297 E HN 0.600 nan 8.360 nan 0.000 0.396 298 I N 4.043 124.510 120.570 -0.172 0.000 2.465 298 I HA 0.322 4.513 4.170 0.035 0.000 0.291 298 I C 0.092 176.177 176.117 -0.054 0.000 1.014 298 I CA -0.873 60.318 61.300 -0.182 0.000 1.093 298 I CB 1.815 39.658 38.000 -0.261 0.000 1.267 298 I HN 0.326 nan 8.210 nan 0.000 0.431 299 K N 4.224 124.627 120.400 0.005 0.000 2.102 299 K HA 0.390 4.731 4.320 0.035 0.000 0.244 299 K C -0.106 176.506 176.600 0.020 0.000 1.021 299 K CA -0.870 55.424 56.287 0.011 0.000 0.913 299 K CB 0.828 33.342 32.500 0.023 0.000 1.062 299 K HN 0.437 nan 8.250 nan 0.000 0.485 300 K N 1.294 121.696 120.400 0.003 0.000 2.455 300 K HA -0.157 4.184 4.320 0.035 0.000 0.269 300 K C -0.038 176.571 176.600 0.015 0.000 0.972 300 K CA 0.812 57.096 56.287 -0.005 0.000 0.938 300 K CB 0.140 32.632 32.500 -0.013 0.000 0.931 300 K HN 0.672 nan 8.250 nan 0.000 0.507 301 D N -0.831 119.572 120.400 0.005 0.000 2.921 301 D HA -0.193 4.468 4.640 0.035 0.000 0.202 301 D C 0.090 176.411 176.300 0.035 0.000 1.082 301 D CA 1.850 55.857 54.000 0.012 0.000 1.014 301 D CB -1.282 39.526 40.800 0.013 0.000 1.120 301 D HN 0.790 nan 8.370 nan 0.000 0.416 302 T N -0.228 114.364 114.554 0.064 0.000 2.913 302 T HA 0.499 4.870 4.350 0.035 0.000 0.297 302 T C 0.787 175.539 174.700 0.087 0.000 1.029 302 T CA -0.862 61.305 62.100 0.113 0.000 1.104 302 T CB 1.653 70.643 68.868 0.203 0.000 0.964 302 T HN 0.323 nan 8.240 nan 0.000 0.532 303 I N 1.016 121.628 120.570 0.070 0.000 2.354 303 I HA 0.683 4.875 4.170 0.035 0.000 0.292 303 I C 0.049 176.125 176.117 -0.068 0.000 0.989 303 I CA -1.530 59.733 61.300 -0.061 0.000 1.188 303 I CB 1.428 39.318 38.000 -0.184 0.000 1.342 303 I HN 0.629 nan 8.210 nan 0.000 0.457 304 V N 3.194 123.037 119.914 -0.119 0.000 2.863 304 V HA 0.582 4.723 4.120 0.035 0.000 0.307 304 V C -0.885 174.939 176.094 -0.450 0.000 1.061 304 V CA -0.406 61.833 62.300 -0.103 0.000 1.024 304 V CB 1.452 33.271 31.823 -0.006 0.000 1.049 304 V HN 0.659 nan 8.190 nan 0.000 0.471 305 F N 1.076 120.826 119.950 -0.334 0.000 2.496 305 F HA 0.510 5.057 4.527 0.034 0.000 0.341 305 F C 0.285 175.945 175.800 -0.232 0.000 1.134 305 F CA -0.532 57.210 58.000 -0.430 0.000 0.968 305 F CB 1.292 39.628 39.000 -1.105 0.000 1.205 305 F HN 0.617 nan 8.300 nan 0.000 0.436 306 C N 5.067 124.364 119.300 -0.005 0.000 2.624 306 C HA 0.246 4.727 4.460 0.035 0.000 0.397 306 C C 0.674 175.702 174.990 0.063 0.000 1.331 306 C CA -0.613 58.406 59.018 0.002 0.000 1.716 306 C CB -1.068 26.642 27.740 -0.051 0.000 2.452 306 C HN 0.634 nan 8.230 nan 0.000 0.586 307 M N 4.769 124.412 119.600 0.071 0.000 2.319 307 M HA 0.145 4.646 4.480 0.035 0.000 0.343 307 M C 0.656 176.896 176.300 -0.100 0.000 1.364 307 M CA -0.234 55.090 55.300 0.040 0.000 1.292 307 M CB 0.337 32.984 32.600 0.078 0.000 1.432 307 M HN 0.607 nan 8.290 nan 0.000 0.448 308 I N 2.168 122.695 120.570 -0.072 0.000 2.252 308 I HA -0.110 4.082 4.170 0.035 0.000 0.245 308 I C 2.480 178.513 176.117 -0.140 0.000 1.102 308 I CA 1.518 62.778 61.300 -0.067 0.000 1.385 308 I CB -0.625 37.366 38.000 -0.014 0.000 1.064 308 I HN 0.824 nan 8.210 nan 0.000 0.414 309 G N 0.353 109.012 108.800 -0.235 0.000 2.513 309 G HA2 -0.339 3.642 3.960 0.035 0.000 0.219 309 G HA3 -0.339 3.642 3.960 0.035 0.000 0.219 309 G C 1.818 176.239 174.900 -0.799 0.000 1.160 309 G CA 1.166 46.039 45.100 -0.379 0.000 0.767 309 G HN 0.525 nan 8.290 nan 0.000 0.571 310 A N 0.833 122.858 122.820 -1.324 0.000 1.930 310 A HA 0.362 4.703 4.320 0.035 0.000 0.217 310 A C 2.820 180.280 177.584 -0.205 0.000 1.175 310 A CA 2.169 53.686 52.037 -0.867 0.000 0.627 310 A CB -0.704 17.932 19.000 -0.607 0.000 0.815 310 A HN 0.864 nan 8.150 nan 0.000 0.443 311 A N 0.314 123.070 122.820 -0.107 0.000 1.898 311 A HA -0.164 4.177 4.320 0.035 0.000 0.216 311 A C 1.805 179.568 177.584 0.298 0.000 1.181 311 A CA 1.737 53.852 52.037 0.129 0.000 0.620 311 A CB -0.566 18.477 19.000 0.070 0.000 0.819 311 A HN 0.498 nan 8.150 nan 0.000 0.442 312 N N -0.427 118.392 118.700 0.197 0.000 2.512 312 N HA -0.037 4.724 4.740 0.035 0.000 0.183 312 N C 1.084 176.698 175.510 0.173 0.000 1.073 312 N CA 0.536 53.730 53.050 0.241 0.000 0.911 312 N CB -0.091 38.475 38.487 0.131 0.000 0.964 312 N HN 0.305 nan 8.380 nan 0.000 0.447 313 R N 0.281 120.870 120.500 0.149 0.000 2.393 313 R HA 0.132 4.493 4.340 0.035 0.000 0.244 313 R C -0.322 176.075 176.300 0.162 0.000 0.920 313 R CA -0.189 56.014 56.100 0.170 0.000 1.076 313 R CB -0.159 30.280 30.300 0.231 0.000 1.119 313 R HN 0.109 nan 8.270 nan 0.000 0.524 314 D N 2.113 122.601 120.400 0.146 0.000 2.343 314 D HA 0.087 4.748 4.640 0.035 0.000 0.255 314 D C -1.682 174.642 176.300 0.039 0.000 1.187 314 D CA -2.068 51.981 54.000 0.081 0.000 0.875 314 D CB 1.847 42.682 40.800 0.058 0.000 1.136 314 D HN -0.081 nan 8.370 nan 0.000 0.469 315 P HA -0.027 nan 4.420 nan 0.000 0.234 315 P C 0.735 178.024 177.300 -0.018 0.000 1.167 315 P CA 0.536 63.658 63.100 0.036 0.000 0.763 315 P CB 0.430 32.159 31.700 0.049 0.000 0.835 316 E N -0.668 119.498 120.200 -0.056 0.000 2.299 316 E HA 0.030 4.401 4.350 0.035 0.000 0.193 316 E C 1.702 178.174 176.600 -0.212 0.000 0.998 316 E CA 0.862 57.229 56.400 -0.056 0.000 0.851 316 E CB -0.127 29.590 29.700 0.029 0.000 0.795 316 E HN 0.247 nan 8.360 nan 0.000 0.492 317 A N 0.145 122.687 122.820 -0.464 0.000 1.944 317 A HA 0.232 4.573 4.320 0.035 0.000 0.207 317 A C 0.593 177.697 177.584 -0.801 0.000 1.265 317 A CA 0.192 51.695 52.037 -0.889 0.000 0.712 317 A CB 0.295 18.222 19.000 -1.788 0.000 0.915 317 A HN 0.052 nan 8.150 nan 0.000 0.470 318 F N 0.544 120.365 119.950 -0.215 0.000 2.520 318 F HA 0.419 4.966 4.527 0.034 0.000 0.322 318 F C 0.142 175.906 175.800 -0.060 0.000 1.103 318 F CA -0.923 57.011 58.000 -0.110 0.000 0.926 318 F CB 1.603 40.557 39.000 -0.075 0.000 1.154 318 F HN 0.309 nan 8.300 nan 0.000 0.453 319 E N 2.346 122.634 120.200 0.146 0.000 2.301 319 E HA 0.272 4.643 4.350 0.035 0.000 0.275 319 E C -0.839 175.814 176.600 0.088 0.000 1.030 319 E CA -0.634 55.816 56.400 0.084 0.000 0.852 319 E CB 0.862 30.590 29.700 0.046 0.000 1.060 319 E HN 0.683 nan 8.360 nan 0.000 0.401 320 Q N 1.689 121.529 119.800 0.066 0.000 2.437 320 Q HA -0.152 4.209 4.340 0.035 0.000 0.354 320 Q C -1.674 174.372 176.000 0.077 0.000 1.402 320 Q CA 0.246 56.084 55.803 0.058 0.000 1.020 320 Q CB -0.671 28.085 28.738 0.031 0.000 1.220 320 Q HN 0.665 nan 8.270 nan 0.000 0.368 321 P HA -0.139 nan 4.420 nan 0.000 0.221 321 P C 0.226 177.632 177.300 0.176 0.000 1.150 321 P CA 0.998 64.180 63.100 0.136 0.000 0.800 321 P CB 0.279 32.076 31.700 0.162 0.000 0.787 322 D N -0.030 120.479 120.400 0.181 0.000 2.434 322 D HA 0.135 4.796 4.640 0.035 0.000 0.232 322 D C -0.110 176.359 176.300 0.283 0.000 1.166 322 D CA 0.130 54.291 54.000 0.269 0.000 0.830 322 D CB 0.545 41.444 40.800 0.166 0.000 0.960 322 D HN 0.050 nan 8.370 nan 0.000 0.497 323 V N 1.642 121.637 119.914 0.136 0.000 2.444 323 V HA 0.220 4.362 4.120 0.035 0.000 0.294 323 V C -0.360 175.540 176.094 -0.323 0.000 1.022 323 V CA -1.055 61.218 62.300 -0.046 0.000 0.850 323 V CB 1.774 33.576 31.823 -0.034 0.000 0.992 323 V HN -0.003 nan 8.190 nan 0.000 0.426 324 F N 5.862 125.343 119.950 -0.783 0.000 2.438 324 F HA 0.536 5.084 4.527 0.034 0.000 0.360 324 F C 0.246 175.778 175.800 -0.446 0.000 1.118 324 F CA 0.210 57.631 58.000 -0.966 0.000 1.164 324 F CB 0.320 38.619 39.000 -1.168 0.000 1.131 324 F HN 0.571 nan 8.300 nan 0.000 0.527 325 N N 7.174 125.394 118.700 -0.801 0.000 2.581 325 N HA 0.112 4.873 4.740 0.035 0.000 0.279 325 N C 0.511 175.654 175.510 -0.611 0.000 1.124 325 N CA -0.599 52.130 53.050 -0.533 0.000 0.833 325 N CB 0.620 38.957 38.487 -0.251 0.000 1.338 325 N HN 0.725 nan 8.380 nan 0.000 0.533 326 I N -0.269 119.871 120.570 -0.716 0.000 2.850 326 I HA -0.010 4.182 4.170 0.035 0.000 0.266 326 I C 0.093 175.915 176.117 -0.492 0.000 1.257 326 I CA 1.143 62.072 61.300 -0.619 0.000 1.465 326 I CB -0.067 37.581 38.000 -0.588 0.000 1.091 326 I HN 0.345 nan 8.210 nan 0.000 0.467 327 H N 2.536 121.495 119.070 -0.185 0.000 2.542 327 H HA 0.252 4.830 4.556 0.035 0.000 0.283 327 H C 0.227 175.502 175.328 -0.089 0.000 1.059 327 H CA -0.379 55.605 56.048 -0.107 0.000 1.162 327 H CB -0.046 29.667 29.762 -0.083 0.000 1.539 327 H HN 0.533 nan 8.280 nan 0.000 0.543 328 R N 1.168 121.643 120.500 -0.042 0.000 2.537 328 R HA 0.078 4.439 4.340 0.035 0.000 0.280 328 R C 0.365 176.677 176.300 0.021 0.000 1.058 328 R CA -0.051 56.038 56.100 -0.019 0.000 1.057 328 R CB 0.947 31.211 30.300 -0.059 0.000 0.973 328 R HN 0.134 nan 8.270 nan 0.000 0.438 329 E N 1.208 121.430 120.200 0.035 0.000 2.274 329 E HA -0.141 4.230 4.350 0.035 0.000 0.194 329 E C 0.032 176.665 176.600 0.055 0.000 0.996 329 E CA 1.195 57.619 56.400 0.040 0.000 0.840 329 E CB 0.165 29.882 29.700 0.029 0.000 0.772 329 E HN 0.767 nan 8.360 nan 0.000 0.491 330 D N -0.069 120.383 120.400 0.087 0.000 2.402 330 D HA -0.042 4.620 4.640 0.035 0.000 0.216 330 D C 1.548 177.989 176.300 0.236 0.000 1.128 330 D CA -0.186 53.881 54.000 0.111 0.000 0.833 330 D CB 0.016 40.869 40.800 0.089 0.000 0.971 330 D HN 0.041 nan 8.370 nan 0.000 0.503 331 L N 1.641 122.976 121.223 0.186 0.000 2.056 331 L HA 0.172 4.534 4.340 0.035 0.000 0.207 331 L C 1.561 178.545 176.870 0.191 0.000 1.078 331 L CA 1.995 56.950 54.840 0.191 0.000 0.749 331 L CB -0.860 41.221 42.059 0.035 0.000 0.901 331 L HN 0.368 nan 8.230 nan 0.000 0.433 332 G N -0.486 108.384 108.800 0.117 0.000 2.324 332 G HA2 -0.326 3.656 3.960 0.035 0.000 0.292 332 G HA3 -0.326 3.656 3.960 0.035 0.000 0.292 332 G C 0.867 175.818 174.900 0.085 0.000 1.079 332 G CA 0.508 45.663 45.100 0.091 0.000 1.026 332 G HN 0.452 nan 8.290 nan 0.000 0.506 333 I N 0.274 120.890 120.570 0.076 0.000 2.248 333 I HA -0.184 4.007 4.170 0.035 0.000 0.248 333 I C 2.629 178.815 176.117 0.115 0.000 1.107 333 I CA 2.663 64.015 61.300 0.087 0.000 1.373 333 I CB -0.177 37.879 38.000 0.092 0.000 1.055 333 I HN 0.520 nan 8.210 nan 0.000 0.418 334 K N -0.048 120.408 120.400 0.093 0.000 2.163 334 K HA -0.226 4.115 4.320 0.035 0.000 0.210 334 K C 1.671 178.331 176.600 0.099 0.000 1.048 334 K CA 1.944 58.285 56.287 0.089 0.000 0.928 334 K CB -0.659 31.879 32.500 0.063 0.000 0.716 334 K HN 0.618 nan 8.250 nan 0.000 0.459 335 S N -1.533 114.219 115.700 0.087 0.000 2.787 335 S HA 0.366 4.857 4.470 0.035 0.000 0.255 335 S C 1.642 176.270 174.600 0.046 0.000 1.051 335 S CA 0.002 58.246 58.200 0.073 0.000 1.124 335 S CB 0.855 64.085 63.200 0.050 0.000 1.104 335 S HN 0.244 nan 8.310 nan 0.000 0.623 336 A N 1.028 123.847 122.820 -0.002 0.000 2.186 336 A HA 0.222 4.563 4.320 0.035 0.000 0.219 336 A C 0.672 178.066 177.584 -0.315 0.000 1.159 336 A CA 0.824 52.775 52.037 -0.144 0.000 0.680 336 A CB -0.822 18.005 19.000 -0.288 0.000 0.787 336 A HN 0.629 nan 8.150 nan 0.000 0.467 337 F N 0.131 120.221 119.950 0.234 0.000 2.893 337 F HA 0.342 4.891 4.527 0.036 0.000 0.340 337 F C 0.769 176.545 175.800 -0.040 0.000 1.300 337 F CA 0.244 58.322 58.000 0.130 0.000 1.227 337 F CB 0.448 39.511 39.000 0.105 0.000 1.044 337 F HN 0.199 nan 8.300 nan 0.000 0.512 338 S N -1.813 113.918 115.700 0.051 0.000 2.752 338 S HA 0.644 5.135 4.470 0.035 0.000 0.284 338 S C 0.792 175.384 174.600 -0.013 0.000 1.189 338 S CA -0.210 57.990 58.200 -0.001 0.000 0.835 338 S CB 1.076 64.293 63.200 0.028 0.000 1.192 338 S HN 0.125 nan 8.310 nan 0.000 0.506 339 G N 0.009 108.800 108.800 -0.015 0.000 2.464 339 G HA2 0.358 4.339 3.960 0.035 0.000 0.217 339 G HA3 0.358 4.339 3.960 0.035 0.000 0.217 339 G C 0.780 175.676 174.900 -0.007 0.000 1.138 339 G CA 0.393 45.489 45.100 -0.007 0.000 0.793 339 G HN 1.360 nan 8.290 nan 0.000 0.539 340 A N 0.466 123.284 122.820 -0.004 0.000 3.260 340 A HA 0.791 5.132 4.320 0.035 0.000 0.268 340 A C 0.768 178.355 177.584 0.006 0.000 1.491 340 A CA 0.293 52.331 52.037 0.002 0.000 1.181 340 A CB -0.590 18.414 19.000 0.006 0.000 1.137 340 A HN 0.567 nan 8.150 nan 0.000 0.642 341 A N 0.053 122.863 122.820 -0.017 0.000 2.269 341 A HA 0.682 5.023 4.320 0.035 0.000 0.319 341 A C 1.204 178.787 177.584 -0.001 0.000 1.110 341 A CA -0.669 51.342 52.037 -0.043 0.000 0.847 341 A CB 0.634 19.528 19.000 -0.177 0.000 1.161 341 A HN 0.481 nan 8.150 nan 0.000 0.497 342 R N -0.223 120.323 120.500 0.075 0.000 2.066 342 R HA 0.004 4.365 4.340 0.035 0.000 0.224 342 R C 0.392 176.935 176.300 0.406 0.000 1.122 342 R CA 1.285 57.494 56.100 0.182 0.000 0.974 342 R CB -0.763 29.641 30.300 0.173 0.000 0.871 342 R HN 0.969 nan 8.270 nan 0.000 0.435 343 H N -0.853 118.504 119.070 0.478 0.000 2.607 343 H HA 0.203 4.780 4.556 0.035 0.000 0.367 343 H C 0.508 175.978 175.328 0.238 0.000 1.181 343 H CA -0.202 56.088 56.048 0.402 0.000 1.402 343 H CB 0.549 30.392 29.762 0.134 0.000 1.474 343 H HN -0.064 nan 8.280 nan 0.000 0.596 344 L N 2.081 123.441 121.223 0.228 0.000 3.017 344 L HA 0.384 4.745 4.340 0.035 0.000 0.255 344 L C 1.674 178.611 176.870 0.112 0.000 1.247 344 L CA 0.124 55.009 54.840 0.076 0.000 1.038 344 L CB 0.114 42.187 42.059 0.023 0.000 1.380 344 L HN 0.887 nan 8.230 nan 0.000 0.548 345 A N -0.084 122.887 122.820 0.252 0.000 2.066 345 A HA -0.014 4.327 4.320 0.035 0.000 0.218 345 A C 1.489 179.024 177.584 -0.082 0.000 1.157 345 A CA 1.235 53.303 52.037 0.051 0.000 0.670 345 A CB -0.361 18.599 19.000 -0.067 0.000 0.804 345 A HN 0.398 nan 8.150 nan 0.000 0.453 346 F N -0.549 119.501 119.950 0.166 0.000 2.641 346 F HA 0.426 4.974 4.527 0.036 0.000 0.302 346 F C 1.620 177.457 175.800 0.061 0.000 1.098 346 F CA 0.180 58.249 58.000 0.116 0.000 1.318 346 F CB -0.252 38.814 39.000 0.111 0.000 1.035 346 F HN 0.421 nan 8.300 nan 0.000 0.551 347 G N 0.402 109.304 108.800 0.169 0.000 2.542 347 G HA2 -0.045 3.936 3.960 0.035 0.000 0.235 347 G HA3 -0.045 3.936 3.960 0.035 0.000 0.235 347 G C -0.404 174.533 174.900 0.061 0.000 1.286 347 G CA -0.238 44.920 45.100 0.096 0.000 0.904 347 G HN 0.497 nan 8.290 nan 0.000 0.577 348 S N -0.922 114.799 115.700 0.036 0.000 2.535 348 S HA 0.749 5.241 4.470 0.035 0.000 0.272 348 S C 0.628 175.229 174.600 0.000 0.000 1.149 348 S CA 1.281 59.482 58.200 0.001 0.000 0.888 348 S CB 0.895 64.067 63.200 -0.046 0.000 1.110 348 S HN 2.984 nan 8.310 nan 0.000 0.463 349 G N 3.921 112.714 108.800 -0.010 0.000 2.498 349 G HA2 -0.220 3.761 3.960 0.035 0.000 0.251 349 G HA3 -0.220 3.761 3.960 0.035 0.000 0.251 349 G C 0.724 175.619 174.900 -0.009 0.000 1.170 349 G CA 0.132 45.217 45.100 -0.025 0.000 0.944 349 G HN 0.932 nan 8.290 nan 0.000 0.567 350 I N 0.609 121.175 120.570 -0.006 0.000 2.315 350 I HA -0.056 4.135 4.170 0.035 0.000 0.248 350 I C 1.715 177.823 176.117 -0.016 0.000 1.117 350 I CA 1.223 62.521 61.300 -0.004 0.000 1.404 350 I CB -0.232 37.777 38.000 0.014 0.000 1.071 350 I HN 0.406 nan 8.210 nan 0.000 0.419 351 H N 1.133 120.197 119.070 -0.010 0.000 2.640 351 H HA 0.150 4.727 4.556 0.036 0.000 0.312 351 H C -0.055 175.291 175.328 0.029 0.000 1.110 351 H CA -0.287 55.768 56.048 0.011 0.000 1.098 351 H CB -0.342 29.428 29.762 0.014 0.000 1.485 351 H HN 0.315 nan 8.280 nan 0.000 0.526 352 N N 0.174 118.905 118.700 0.052 0.000 2.530 352 N HA -0.058 4.703 4.740 0.035 0.000 0.273 352 N C -0.001 175.546 175.510 0.060 0.000 1.173 352 N CA -0.340 52.750 53.050 0.068 0.000 0.967 352 N CB 0.782 39.285 38.487 0.027 0.000 1.109 352 N HN 0.178 nan 8.380 nan 0.000 0.453 353 C N 4.453 123.833 119.300 0.134 0.000 2.155 353 C HA -0.041 4.440 4.460 0.035 0.000 0.396 353 C C 1.872 176.875 174.990 0.021 0.000 1.545 353 C CA -0.444 58.654 59.018 0.133 0.000 1.442 353 C CB -1.560 26.363 27.740 0.305 0.000 2.553 353 C HN 0.601 nan 8.230 nan 0.000 0.598 354 V N 5.791 125.719 119.914 0.023 0.000 2.720 354 V HA -0.000 4.141 4.120 0.035 0.000 0.256 354 V C 2.110 178.201 176.094 -0.004 0.000 1.082 354 V CA 2.132 64.427 62.300 -0.008 0.000 1.101 354 V CB -0.991 30.828 31.823 -0.007 0.000 0.693 354 V HN 1.087 nan 8.190 nan 0.000 0.479 355 G N -0.781 108.033 108.800 0.022 0.000 4.098 355 G HA2 0.192 4.173 3.960 0.035 0.000 0.300 355 G HA3 0.192 4.173 3.960 0.035 0.000 0.300 355 G C 0.961 175.900 174.900 0.064 0.000 1.187 355 G CA 0.397 45.540 45.100 0.071 0.000 0.964 355 G HN 0.326 nan 8.290 nan 0.000 0.559 356 T N 1.245 115.712 114.554 -0.144 0.000 2.674 356 T HA -0.111 4.260 4.350 0.035 0.000 0.265 356 T C 2.840 177.466 174.700 -0.123 0.000 1.039 356 T CA 1.665 63.493 62.100 -0.453 0.000 1.150 356 T CB -0.092 68.363 68.868 -0.688 0.000 0.864 356 T HN 0.390 nan 8.240 nan 0.000 0.427 357 A N 0.844 123.642 122.820 -0.037 0.000 1.902 357 A HA -0.037 4.305 4.320 0.035 0.000 0.217 357 A C 2.051 179.652 177.584 0.027 0.000 1.181 357 A CA 1.412 53.450 52.037 0.000 0.000 0.623 357 A CB -1.037 17.974 19.000 0.019 0.000 0.818 357 A HN 0.483 nan 8.150 nan 0.000 0.443 358 F N 0.797 120.732 119.950 -0.024 0.000 2.102 358 F HA -0.085 4.463 4.527 0.035 0.000 0.298 358 F C 2.568 178.386 175.800 0.030 0.000 1.105 358 F CA 1.316 59.320 58.000 0.007 0.000 1.239 358 F CB -0.301 38.712 39.000 0.022 0.000 0.991 358 F HN 0.262 nan 8.300 nan 0.000 0.474 359 A N 0.309 123.293 122.820 0.274 0.000 1.877 359 A HA -0.255 4.087 4.320 0.035 0.000 0.216 359 A C 2.310 179.956 177.584 0.103 0.000 1.186 359 A CA 1.944 54.146 52.037 0.275 0.000 0.620 359 A CB -0.962 18.301 19.000 0.438 0.000 0.822 359 A HN 0.453 nan 8.150 nan 0.000 0.443 360 K N -0.483 119.901 120.400 -0.027 0.000 2.015 360 K HA -0.295 4.046 4.320 0.035 0.000 0.216 360 K C 2.065 178.519 176.600 -0.243 0.000 1.052 360 K CA 2.062 58.146 56.287 -0.339 0.000 0.937 360 K CB -0.343 31.707 32.500 -0.750 0.000 0.719 360 K HN 0.436 nan 8.250 nan 0.000 0.446 361 N N 1.068 119.626 118.700 -0.237 0.000 2.025 361 N HA -0.234 4.527 4.740 0.035 0.000 0.194 361 N C 1.716 177.109 175.510 -0.195 0.000 1.044 361 N CA 2.019 54.931 53.050 -0.229 0.000 0.851 361 N CB -0.303 38.015 38.487 -0.281 0.000 1.036 361 N HN 0.375 nan 8.380 nan 0.000 0.422 362 E N -0.164 119.872 120.200 -0.273 0.000 2.065 362 E HA -0.210 4.161 4.350 0.035 0.000 0.201 362 E C 2.052 178.699 176.600 0.078 0.000 1.016 362 E CA 1.721 58.049 56.400 -0.120 0.000 0.818 362 E CB -0.267 29.369 29.700 -0.107 0.000 0.749 362 E HN 0.471 nan 8.360 nan 0.000 0.453 363 I N 0.724 121.338 120.570 0.073 0.000 2.286 363 I HA -0.197 3.994 4.170 0.035 0.000 0.245 363 I C 2.688 178.827 176.117 0.036 0.000 1.104 363 I CA 1.099 62.461 61.300 0.103 0.000 1.397 363 I CB -0.310 37.770 38.000 0.132 0.000 1.072 363 I HN 0.237 nan 8.210 nan 0.000 0.417 364 E N 1.411 121.600 120.200 -0.019 0.000 2.038 364 E HA -0.239 4.132 4.350 0.035 0.000 0.195 364 E C 2.354 178.938 176.600 -0.028 0.000 1.000 364 E CA 1.560 57.936 56.400 -0.040 0.000 0.803 364 E CB -0.034 29.613 29.700 -0.088 0.000 0.750 364 E HN 0.423 nan 8.360 nan 0.000 0.448 365 I N 0.319 120.875 120.570 -0.023 0.000 2.091 365 I HA -0.297 3.894 4.170 0.035 0.000 0.239 365 I C 2.623 178.737 176.117 -0.004 0.000 1.061 365 I CA 1.178 62.474 61.300 -0.006 0.000 1.317 365 I CB -0.413 37.597 38.000 0.016 0.000 1.031 365 I HN 0.131 nan 8.210 nan 0.000 0.401 366 V N 0.767 120.686 119.914 0.007 0.000 2.407 366 V HA -0.268 3.873 4.120 0.035 0.000 0.248 366 V C 2.582 178.613 176.094 -0.106 0.000 1.055 366 V CA 2.049 64.288 62.300 -0.101 0.000 1.049 366 V CB -0.390 31.198 31.823 -0.392 0.000 0.662 366 V HN 0.467 nan 8.190 nan 0.000 0.455 367 A N 0.088 122.873 122.820 -0.059 0.000 1.883 367 A HA -0.256 4.086 4.320 0.035 0.000 0.217 367 A C 2.073 179.615 177.584 -0.071 0.000 1.186 367 A CA 2.105 54.109 52.037 -0.055 0.000 0.624 367 A CB -0.866 18.126 19.000 -0.014 0.000 0.822 367 A HN 0.645 nan 8.150 nan 0.000 0.444 368 N N -0.232 118.435 118.700 -0.056 0.000 2.223 368 N HA -0.085 4.677 4.740 0.035 0.000 0.185 368 N C 1.640 177.104 175.510 -0.076 0.000 1.016 368 N CA 1.445 54.462 53.050 -0.056 0.000 0.863 368 N CB -0.289 38.173 38.487 -0.041 0.000 0.983 368 N HN 0.594 nan 8.380 nan 0.000 0.429 369 I N -0.005 120.512 120.570 -0.089 0.000 2.333 369 I HA -0.154 4.038 4.170 0.035 0.000 0.246 369 I C 2.169 178.178 176.117 -0.179 0.000 1.106 369 I CA 0.354 61.587 61.300 -0.110 0.000 1.411 369 I CB -0.150 37.797 38.000 -0.088 0.000 1.082 369 I HN -0.154 nan 8.210 nan 0.000 0.420 370 V N 1.444 121.227 119.914 -0.220 0.000 2.252 370 V HA -0.316 3.826 4.120 0.035 0.000 0.249 370 V C 2.406 178.348 176.094 -0.255 0.000 1.056 370 V CA 2.012 64.130 62.300 -0.304 0.000 1.022 370 V CB -0.559 31.092 31.823 -0.287 0.000 0.641 370 V HN 0.373 nan 8.190 nan 0.000 0.445 371 L N -0.516 120.607 121.223 -0.167 0.000 2.131 371 L HA -0.158 4.203 4.340 0.035 0.000 0.210 371 L C 2.316 179.116 176.870 -0.117 0.000 1.092 371 L CA 1.369 56.134 54.840 -0.126 0.000 0.759 371 L CB -0.766 41.245 42.059 -0.080 0.000 0.903 371 L HN 0.354 nan 8.230 nan 0.000 0.435 372 D N 0.181 120.512 120.400 -0.115 0.000 2.097 372 D HA -0.122 4.539 4.640 0.035 0.000 0.197 372 D C 2.225 178.458 176.300 -0.112 0.000 0.984 372 D CA 1.088 55.032 54.000 -0.093 0.000 0.826 372 D CB 0.061 40.815 40.800 -0.077 0.000 0.973 372 D HN 0.160 nan 8.370 nan 0.000 0.460 373 K N 0.017 120.315 120.400 -0.169 0.000 2.137 373 K HA 0.122 4.463 4.320 0.035 0.000 0.202 373 K C 1.065 177.500 176.600 -0.275 0.000 1.052 373 K CA 0.261 56.430 56.287 -0.197 0.000 0.961 373 K CB 0.020 32.375 32.500 -0.241 0.000 0.741 373 K HN 0.227 nan 8.250 nan 0.000 0.452 374 M N 2.654 122.019 119.600 -0.392 0.000 3.347 374 M HA 0.153 4.654 4.480 0.035 0.000 0.260 374 M C -0.513 175.705 176.300 -0.137 0.000 1.362 374 M CA -0.065 54.933 55.300 -0.504 0.000 1.497 374 M CB 0.299 32.411 32.600 -0.813 0.000 1.080 374 M HN -0.164 nan 8.290 nan 0.000 0.592 375 R N 1.093 121.579 120.500 -0.023 0.000 2.590 375 R HA 0.109 4.470 4.340 0.035 0.000 0.274 375 R C 0.290 176.630 176.300 0.066 0.000 1.061 375 R CA -0.147 55.962 56.100 0.016 0.000 1.081 375 R CB -0.068 30.247 30.300 0.025 0.000 0.984 375 R HN 0.584 nan 8.270 nan 0.000 0.448 376 N N 0.281 119.003 118.700 0.036 0.000 2.710 376 N HA -0.227 4.534 4.740 0.035 0.000 0.249 376 N C -0.145 175.404 175.510 0.065 0.000 1.059 376 N CA 0.479 53.553 53.050 0.039 0.000 0.720 376 N CB -1.123 37.385 38.487 0.035 0.000 0.983 376 N HN 0.595 nan 8.380 nan 0.000 0.544 377 I N 0.785 121.394 120.570 0.064 0.000 2.880 377 I HA -0.070 4.121 4.170 0.035 0.000 0.296 377 I C 0.867 177.005 176.117 0.035 0.000 1.220 377 I CA 0.544 61.890 61.300 0.076 0.000 1.435 377 I CB 0.189 38.188 38.000 -0.002 0.000 1.339 377 I HN 0.332 nan 8.210 nan 0.000 0.583 378 R N 5.665 126.188 120.500 0.038 0.000 2.733 378 R HA 0.499 4.860 4.340 0.035 0.000 0.272 378 R C -1.923 174.376 176.300 -0.002 0.000 1.029 378 R CA -1.112 54.992 56.100 0.008 0.000 0.888 378 R CB 0.751 31.056 30.300 0.008 0.000 1.251 378 R HN 0.488 nan 8.270 nan 0.000 0.464 379 L N 1.322 122.545 121.223 0.001 0.000 2.417 379 L HA 0.270 4.632 4.340 0.035 0.000 0.268 379 L C 0.677 177.559 176.870 0.020 0.000 1.158 379 L CA -0.310 54.531 54.840 0.002 0.000 0.819 379 L CB 0.709 42.839 42.059 0.118 0.000 1.112 379 L HN 0.547 nan 8.230 nan 0.000 0.458 380 E N 1.260 121.456 120.200 -0.007 0.000 2.415 380 E HA -0.049 4.322 4.350 0.035 0.000 0.262 380 E C -0.230 176.432 176.600 0.104 0.000 1.038 380 E CA -0.205 56.215 56.400 0.034 0.000 0.921 380 E CB 0.676 30.384 29.700 0.014 0.000 0.950 380 E HN 0.395 nan 8.360 nan 0.000 0.438 381 E N 2.391 122.628 120.200 0.062 0.000 2.765 381 E HA -0.197 4.174 4.350 0.035 0.000 0.256 381 E C -0.636 176.021 176.600 0.094 0.000 0.935 381 E CA 0.562 56.999 56.400 0.063 0.000 0.954 381 E CB -0.010 29.710 29.700 0.033 0.000 0.908 381 E HN 0.369 nan 8.360 nan 0.000 0.500 382 D N 2.133 122.587 120.400 0.091 0.000 2.983 382 D HA -0.285 4.376 4.640 0.035 0.000 0.225 382 D C -0.492 175.878 176.300 0.117 0.000 1.174 382 D CA 0.850 54.895 54.000 0.076 0.000 0.831 382 D CB -1.806 39.021 40.800 0.045 0.000 1.104 382 D HN 0.387 nan 8.370 nan 0.000 0.421 383 F N 1.119 121.084 119.950 0.025 0.000 2.529 383 F HA 0.238 4.787 4.527 0.036 0.000 0.365 383 F C 0.385 176.211 175.800 0.043 0.000 1.102 383 F CA -0.998 57.022 58.000 0.033 0.000 1.271 383 F CB 0.670 39.702 39.000 0.054 0.000 1.120 383 F HN 0.181 nan 8.300 nan 0.000 0.579 384 C N 9.067 127.890 119.300 -0.794 0.000 2.291 384 C HA 0.390 4.871 4.460 0.035 0.000 0.322 384 C C -0.715 173.634 174.990 -1.069 0.000 1.205 384 C CA -0.881 57.715 59.018 -0.702 0.000 1.495 384 C CB -1.539 26.007 27.740 -0.323 0.000 2.127 384 C HN 0.792 nan 8.230 nan 0.000 0.452 385 Y N 4.787 124.454 120.300 -1.056 0.000 2.497 385 Y HA 0.440 5.011 4.550 0.034 0.000 0.334 385 Y C 0.270 175.913 175.900 -0.429 0.000 1.199 385 Y CA 1.099 58.731 58.100 -0.781 0.000 1.425 385 Y CB 0.643 38.741 38.460 -0.602 0.000 1.291 385 Y HN 0.969 nan 8.280 nan 0.000 0.562 386 A N 5.787 127.964 122.820 -1.072 0.000 2.491 386 A HA 0.458 4.799 4.320 0.035 0.000 0.293 386 A C -1.273 175.892 177.584 -0.698 0.000 1.047 386 A CA -0.886 50.768 52.037 -0.639 0.000 0.735 386 A CB 0.976 19.756 19.000 -0.367 0.000 1.281 386 A HN 0.763 nan 8.150 nan 0.000 0.398 387 E N 0.501 120.451 120.200 -0.417 0.000 2.212 387 E HA 0.700 5.071 4.350 0.035 0.000 0.270 387 E C -0.397 176.141 176.600 -0.103 0.000 0.956 387 E CA -0.592 55.673 56.400 -0.225 0.000 0.825 387 E CB 2.007 31.682 29.700 -0.041 0.000 1.167 387 E HN 0.616 nan 8.360 nan 0.000 0.400 388 S N 0.757 116.429 115.700 -0.047 0.000 2.564 388 S HA 0.823 5.315 4.470 0.035 0.000 0.274 388 S C -0.871 173.751 174.600 0.036 0.000 1.124 388 S CA 0.216 58.411 58.200 -0.009 0.000 0.869 388 S CB 1.694 64.884 63.200 -0.017 0.000 1.105 388 S HN 0.836 nan 8.310 nan 0.000 0.472 389 G N 1.657 110.487 108.800 0.051 0.000 2.528 389 G HA2 0.174 4.155 3.960 0.035 0.000 0.681 389 G HA3 0.174 4.155 3.960 0.035 0.000 0.681 389 G C -0.610 174.352 174.900 0.104 0.000 1.340 389 G CA -0.124 45.027 45.100 0.085 0.000 0.855 389 G HN 1.024 nan 8.290 nan 0.000 0.649 390 L N 0.723 122.026 121.223 0.133 0.000 2.453 390 L HA 0.409 4.770 4.340 0.035 0.000 0.190 390 L C 2.288 179.278 176.870 0.200 0.000 1.093 390 L CA 1.398 56.335 54.840 0.160 0.000 0.834 390 L CB -0.693 41.438 42.059 0.119 0.000 1.090 390 L HN 0.791 nan 8.230 nan 0.000 0.489 391 Y N 0.468 120.822 120.300 0.090 0.000 2.206 391 Y HA 0.036 4.607 4.550 0.035 0.000 0.292 391 Y C 0.496 176.468 175.900 0.120 0.000 1.123 391 Y CA 1.208 59.374 58.100 0.110 0.000 1.142 391 Y CB -0.021 38.496 38.460 0.095 0.000 1.006 391 Y HN 0.214 nan 8.280 nan 0.000 0.518 392 T N 0.298 114.963 114.554 0.185 0.000 2.824 392 T HA 0.515 4.886 4.350 0.035 0.000 0.282 392 T C -0.941 173.831 174.700 0.120 0.000 0.993 392 T CA -0.892 61.271 62.100 0.104 0.000 0.967 392 T CB 2.297 71.275 68.868 0.184 0.000 0.960 392 T HN 0.288 nan 8.240 nan 0.000 0.441 393 R N 1.460 122.023 120.500 0.105 0.000 2.561 393 R HA 0.731 5.092 4.340 0.035 0.000 0.297 393 R C -0.454 175.920 176.300 0.122 0.000 0.969 393 R CA -0.473 55.695 56.100 0.113 0.000 0.879 393 R CB 1.528 31.905 30.300 0.128 0.000 1.178 393 R HN 1.006 nan 8.270 nan 0.000 0.445 394 G N 3.013 111.872 108.800 0.097 0.000 2.721 394 G HA2 0.473 4.455 3.960 0.035 0.000 0.296 394 G HA3 0.473 4.455 3.960 0.035 0.000 0.296 394 G C -3.047 171.862 174.900 0.015 0.000 1.383 394 G CA -1.214 43.944 45.100 0.097 0.000 0.788 394 G HN 0.388 nan 8.290 nan 0.000 0.500 395 P HA 0.235 nan 4.420 nan 0.000 0.268 395 P C 1.003 178.240 177.300 -0.105 0.000 1.205 395 P CA -0.333 62.656 63.100 -0.185 0.000 0.771 395 P CB 1.485 33.143 31.700 -0.070 0.000 0.858 396 V N 1.187 121.003 119.914 -0.164 0.000 2.515 396 V HA -0.095 4.046 4.120 0.035 0.000 0.250 396 V C 1.037 177.122 176.094 -0.015 0.000 1.058 396 V CA 2.273 64.526 62.300 -0.078 0.000 1.064 396 V CB -0.603 31.153 31.823 -0.111 0.000 0.675 396 V HN 0.858 nan 8.190 nan 0.000 0.461 397 S N -1.297 114.411 115.700 0.014 0.000 2.595 397 S HA 0.596 5.087 4.470 0.035 0.000 0.270 397 S C -1.446 173.234 174.600 0.135 0.000 1.145 397 S CA -0.689 57.557 58.200 0.077 0.000 0.825 397 S CB 2.174 65.438 63.200 0.107 0.000 1.107 397 S HN 0.067 nan 8.310 nan 0.000 0.461 398 L N 1.657 122.868 121.223 -0.019 0.000 2.454 398 L HA 0.593 4.954 4.340 0.035 0.000 0.258 398 L C -1.799 174.812 176.870 -0.432 0.000 1.025 398 L CA -0.622 54.064 54.840 -0.257 0.000 0.901 398 L CB 0.839 42.865 42.059 -0.054 0.000 1.210 398 L HN 0.732 nan 8.230 nan 0.000 0.457 399 L N 5.622 126.353 121.223 -0.820 0.000 2.363 399 L HA 0.376 4.737 4.340 0.035 0.000 0.286 399 L C 0.227 176.845 176.870 -0.421 0.000 1.106 399 L CA 0.159 54.714 54.840 -0.476 0.000 0.859 399 L CB 0.722 42.618 42.059 -0.272 0.000 1.223 399 L HN 0.455 nan 8.230 nan 0.000 0.446 400 V N 0.816 120.607 119.914 -0.204 0.000 2.975 400 V HA 1.039 5.180 4.120 0.035 0.000 0.318 400 V C 0.092 176.184 176.094 -0.004 0.000 1.077 400 V CA -0.809 61.444 62.300 -0.079 0.000 1.000 400 V CB 1.589 33.410 31.823 -0.003 0.000 1.066 400 V HN 0.715 nan 8.190 nan 0.000 0.452 401 A N 2.499 125.333 122.820 0.023 0.000 2.454 401 A HA 1.073 5.414 4.320 0.035 0.000 0.302 401 A C -0.932 176.685 177.584 0.055 0.000 1.079 401 A CA -0.593 51.390 52.037 -0.089 0.000 0.731 401 A CB 1.650 20.582 19.000 -0.112 0.000 1.299 401 A HN 1.943 nan 8.150 nan 0.000 0.413 402 F N -1.132 118.791 119.950 -0.044 0.000 2.817 402 F HA 0.647 5.196 4.527 0.035 0.000 0.317 402 F C -0.993 174.789 175.800 -0.030 0.000 1.168 402 F CA -1.224 56.751 58.000 -0.042 0.000 0.911 402 F CB 0.147 39.114 39.000 -0.055 0.000 1.337 402 F HN 0.410 nan 8.300 nan 0.000 0.464 403 D N 0.000 120.529 120.400 0.215 0.000 6.856 403 D HA 0.000 4.661 4.640 0.035 0.000 0.175 403 D CA 0.000 54.068 54.000 0.113 0.000 0.868 403 D CB 0.000 40.855 40.800 0.092 0.000 0.688 403 D HN 0.000 nan 8.370 nan 0.000 0.683