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 1e5d_1_B DATA FIRST_RESID 2 DATA SEQUENCE QATKIIDGFH LVGAIDWNSR DFHGYTLSPM GTTYNAYLVE DEKTTLFDTV DATA SEQUENCE KAEYKGELLC GIASVIDPKK IDYLVIQHLE LDHAGALPAL IEACQPEKIF DATA SEQUENCE TSSLGQKAME SHFHYKDWPV QVVKHGETLS LGKRTVTFYE TRMLHWPDSM DATA SEQUENCE VSWFADEKVL ISNDIFGQNI AASERFSDQI PVHTLERAMR EYYANIVNPY DATA SEQUENCE APQTLKAIET LVGAGVAPEF ICPDHGVIFR GADQCTFAVQ KYVEYAEQKP DATA SEQUENCE TNKVVIFYDS MWHSTEKMAR VLAESFRDEG CTVKLMWCKA CHHSQIMSEI DATA SEQUENCE SDAGAVIVGS PTHNNGILPY VAGTLQYIKG LRPQNKIGGA FGSFGWSGES DATA SEQUENCE TKVLAEWLTG MGFDMPATPV KVKNVPTHAD YEQLKTMAQT IARALKAKLA DATA SEQUENCE A 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.004 176.000 0.006 0.000 1.003 2 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 2 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 3 A N 0.901 123.722 122.820 0.003 0.000 2.425 3 A HA 0.613 4.934 4.320 0.000 0.000 0.242 3 A C -0.179 177.460 177.584 0.093 0.000 1.077 3 A CA 0.800 52.852 52.037 0.025 0.000 0.781 3 A CB 0.584 19.573 19.000 -0.019 0.000 1.020 3 A HN 0.271 nan 8.150 nan 0.000 0.494 4 T N 2.006 116.627 114.554 0.112 0.000 2.786 4 T HA 0.349 4.699 4.350 0.000 0.000 0.283 4 T C -0.116 174.683 174.700 0.165 0.000 0.992 4 T CA -0.412 61.767 62.100 0.131 0.000 0.954 4 T CB 0.851 69.753 68.868 0.056 0.000 0.934 4 T HN 0.638 nan 8.240 nan 0.000 0.440 5 K N 3.415 123.897 120.400 0.137 0.000 2.416 5 K HA 0.296 4.617 4.320 0.000 0.000 0.283 5 K C 0.684 177.304 176.600 0.034 0.000 1.037 5 K CA 0.054 56.315 56.287 -0.044 0.000 0.995 5 K CB 0.253 32.722 32.500 -0.052 0.000 0.938 5 K HN 0.518 nan 8.250 nan 0.000 0.475 6 I N 4.477 125.002 120.570 -0.076 0.000 2.522 6 I HA 0.055 4.225 4.170 0.000 0.000 0.240 6 I C 0.886 176.819 176.117 -0.307 0.000 1.078 6 I CA 0.385 61.623 61.300 -0.103 0.000 1.422 6 I CB 0.081 37.958 38.000 -0.205 0.000 1.188 6 I HN 0.593 nan 8.210 nan 0.000 0.442 7 I N -3.580 116.771 120.570 -0.365 0.000 3.466 7 I HA 0.430 4.600 4.170 0.000 0.000 0.311 7 I C -1.189 174.823 176.117 -0.175 0.000 1.155 7 I CA -1.100 60.025 61.300 -0.291 0.000 0.959 7 I CB 1.135 38.887 38.000 -0.413 0.000 1.332 7 I HN -0.208 nan 8.210 nan 0.000 0.483 8 D N 2.065 122.403 120.400 -0.104 0.000 2.472 8 D HA 0.271 4.911 4.640 0.000 0.000 0.248 8 D C 1.138 177.457 176.300 0.031 0.000 1.174 8 D CA 1.918 55.891 54.000 -0.045 0.000 0.883 8 D CB 0.837 41.625 40.800 -0.019 0.000 1.149 8 D HN 1.028 nan 8.370 nan 0.000 0.488 9 G N 2.073 110.869 108.800 -0.007 0.000 2.179 9 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 9 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 9 G C 0.077 174.942 174.900 -0.060 0.000 0.977 9 G CA -0.280 44.831 45.100 0.018 0.000 0.641 9 G HN 0.406 nan 8.290 nan 0.000 0.533 10 F N 2.233 122.007 119.950 -0.293 0.000 2.427 10 F HA 0.577 5.104 4.527 0.000 0.000 0.348 10 F C 0.537 176.148 175.800 -0.315 0.000 1.125 10 F CA -0.916 56.939 58.000 -0.242 0.000 0.989 10 F CB 1.250 40.045 39.000 -0.342 0.000 1.165 10 F HN 0.097 nan 8.300 nan 0.000 0.442 11 H N 3.981 123.117 119.070 0.109 0.000 2.572 11 H HA 0.323 4.880 4.556 0.000 0.000 0.359 11 H C -0.818 174.559 175.328 0.081 0.000 1.134 11 H CA -0.960 55.139 56.048 0.085 0.000 1.187 11 H CB 3.116 32.893 29.762 0.025 0.000 1.597 11 H HN 0.397 nan 8.280 nan 0.000 0.524 12 L N 4.745 126.047 121.223 0.131 0.000 2.325 12 L HA 0.226 4.566 4.340 0.000 0.000 0.284 12 L C -0.352 176.442 176.870 -0.126 0.000 1.089 12 L CA -0.225 54.546 54.840 -0.116 0.000 0.836 12 L CB -0.178 41.809 42.059 -0.119 0.000 1.184 12 L HN 0.426 nan 8.230 nan 0.000 0.444 13 V N 2.715 122.512 119.914 -0.194 0.000 3.046 13 V HA 1.107 5.227 4.120 0.000 0.000 0.316 13 V C 0.225 176.216 176.094 -0.171 0.000 1.104 13 V CA 0.264 62.484 62.300 -0.134 0.000 1.006 13 V CB 1.280 33.053 31.823 -0.084 0.000 1.058 13 V HN 1.021 nan 8.190 nan 0.000 0.440 14 G N 0.319 109.052 108.800 -0.112 0.000 2.295 14 G HA2 0.613 4.574 3.960 0.000 0.000 0.155 14 G HA3 0.613 4.574 3.960 0.000 0.000 0.155 14 G C -0.633 174.213 174.900 -0.090 0.000 1.307 14 G CA 0.148 45.195 45.100 -0.088 0.000 1.140 14 G HN 2.206 nan 8.290 nan 0.000 0.470 15 A N -0.609 122.137 122.820 -0.125 0.000 2.520 15 A HA 0.744 5.065 4.320 0.000 0.000 0.298 15 A C -0.658 176.741 177.584 -0.309 0.000 1.051 15 A CA -0.541 51.347 52.037 -0.248 0.000 0.690 15 A CB 1.116 19.807 19.000 -0.515 0.000 1.281 15 A HN 1.043 nan 8.150 nan 0.000 0.402 16 I N 2.164 122.536 120.570 -0.330 0.000 2.325 16 I HA 0.207 4.378 4.170 0.000 0.000 0.291 16 I C -0.565 175.295 176.117 -0.429 0.000 1.019 16 I CA -0.083 60.936 61.300 -0.467 0.000 1.302 16 I CB 1.327 38.967 38.000 -0.600 0.000 1.401 16 I HN 0.612 nan 8.210 nan 0.000 0.485 17 D N 6.747 126.918 120.400 -0.382 0.000 2.514 17 D HA 0.146 4.787 4.640 0.000 0.000 0.267 17 D C 0.676 176.945 176.300 -0.052 0.000 1.165 17 D CA -0.532 53.419 54.000 -0.082 0.000 0.958 17 D CB 0.384 41.249 40.800 0.109 0.000 0.992 17 D HN 0.377 nan 8.370 nan 0.000 0.506 18 W N 1.867 123.173 121.300 0.010 0.000 2.350 18 W HA -0.069 4.591 4.660 0.000 0.000 0.289 18 W C 1.723 178.251 176.519 0.015 0.000 1.215 18 W CA 0.614 57.959 57.345 -0.000 0.000 1.236 18 W CB -0.529 28.932 29.460 0.002 0.000 1.130 18 W HN 0.378 nan 8.180 nan 0.000 0.541 19 N N -0.413 118.454 118.700 0.279 0.000 2.422 19 N HA -0.032 4.708 4.740 0.000 0.000 0.181 19 N C 0.635 176.223 175.510 0.129 0.000 1.080 19 N CA -0.006 53.153 53.050 0.182 0.000 0.893 19 N CB -0.038 38.553 38.487 0.174 0.000 0.973 19 N HN -0.155 nan 8.380 nan 0.000 0.456 20 S N 0.914 116.696 115.700 0.136 0.000 2.596 20 S HA 0.021 4.491 4.470 0.000 0.000 0.298 20 S C 1.039 175.671 174.600 0.053 0.000 1.255 20 S CA 0.062 58.333 58.200 0.119 0.000 1.083 20 S CB 0.371 63.667 63.200 0.161 0.000 0.837 20 S HN 0.202 nan 8.310 nan 0.000 0.499 21 R N 2.728 123.243 120.500 0.026 0.000 2.342 21 R HA 0.159 4.500 4.340 0.000 0.000 0.179 21 R C -0.127 176.125 176.300 -0.081 0.000 0.989 21 R CA 0.034 56.109 56.100 -0.041 0.000 1.125 21 R CB -1.057 29.212 30.300 -0.052 0.000 1.211 21 R HN 0.679 nan 8.270 nan 0.000 0.568 22 D N 1.873 122.237 120.400 -0.059 0.000 2.367 22 D HA -0.065 4.575 4.640 0.000 0.000 0.255 22 D C -1.040 175.247 176.300 -0.021 0.000 1.300 22 D CA -0.058 53.900 54.000 -0.070 0.000 0.959 22 D CB -0.356 40.424 40.800 -0.033 0.000 1.064 22 D HN -0.152 nan 8.370 nan 0.000 0.509 23 F N 4.751 124.544 119.950 -0.263 0.000 2.405 23 F HA 0.191 4.718 4.527 0.000 0.000 0.358 23 F C 0.773 176.401 175.800 -0.286 0.000 1.151 23 F CA -0.175 57.600 58.000 -0.375 0.000 1.161 23 F CB -0.418 38.277 39.000 -0.509 0.000 1.245 23 F HN 0.571 nan 8.300 nan 0.000 0.545 24 H N 3.067 121.934 119.070 -0.338 0.000 2.776 24 H HA -0.224 4.333 4.556 0.000 0.000 0.300 24 H C 1.555 176.951 175.328 0.114 0.000 1.161 24 H CA 0.294 56.262 56.048 -0.133 0.000 1.147 24 H CB -1.254 28.424 29.762 -0.141 0.000 1.366 24 H HN 1.079 nan 8.280 nan 0.000 0.397 25 G N -0.689 108.210 108.800 0.166 0.000 2.189 25 G HA2 -0.454 3.506 3.960 0.000 0.000 0.267 25 G HA3 -0.454 3.506 3.960 0.000 0.000 0.267 25 G C 0.501 175.570 174.900 0.281 0.000 0.975 25 G CA 1.331 46.546 45.100 0.191 0.000 0.644 25 G HN 0.788 nan 8.290 nan 0.000 0.537 26 Y N -1.795 118.639 120.300 0.222 0.000 2.589 26 Y HA 0.629 5.179 4.550 0.000 0.000 0.271 26 Y C 1.096 177.197 175.900 0.335 0.000 1.107 26 Y CA 0.691 58.974 58.100 0.305 0.000 1.273 26 Y CB 0.148 38.805 38.460 0.328 0.000 1.266 26 Y HN 0.411 nan 8.280 nan 0.000 0.504 27 T N 0.581 114.895 114.554 -0.400 0.000 2.742 27 T HA 0.620 4.971 4.350 0.000 0.000 0.282 27 T C -1.428 173.044 174.700 -0.379 0.000 1.025 27 T CA -0.797 61.136 62.100 -0.279 0.000 1.020 27 T CB 0.992 69.668 68.868 -0.321 0.000 1.317 27 T HN 0.146 nan 8.240 nan 0.000 0.538 28 L N 1.984 122.962 121.223 -0.409 0.000 2.334 28 L HA 0.646 4.987 4.340 0.000 0.000 0.272 28 L C -0.153 176.547 176.870 -0.283 0.000 1.020 28 L CA -0.938 53.667 54.840 -0.391 0.000 0.812 28 L CB 2.133 43.902 42.059 -0.483 0.000 1.264 28 L HN 0.802 nan 8.230 nan 0.000 0.439 29 S N -0.305 115.257 115.700 -0.230 0.000 2.158 29 S HA 0.348 4.818 4.470 0.000 0.000 0.160 29 S C -2.307 172.203 174.600 -0.150 0.000 1.693 29 S CA -1.177 56.882 58.200 -0.235 0.000 1.251 29 S CB 1.043 64.065 63.200 -0.297 0.000 1.153 29 S HN 0.342 nan 8.310 nan 0.000 0.439 30 P HA -0.030 nan 4.420 nan 0.000 0.219 30 P C 0.772 178.038 177.300 -0.056 0.000 1.146 30 P CA 1.195 64.241 63.100 -0.089 0.000 0.808 30 P CB -0.078 31.573 31.700 -0.080 0.000 0.779 31 M N -1.184 118.372 119.600 -0.073 0.000 2.549 31 M HA 0.297 4.777 4.480 0.000 0.000 0.273 31 M C 0.838 177.095 176.300 -0.071 0.000 1.213 31 M CA -0.033 55.236 55.300 -0.051 0.000 0.976 31 M CB -0.142 32.420 32.600 -0.064 0.000 1.457 31 M HN -0.060 nan 8.290 nan 0.000 0.485 32 G N 1.075 109.835 108.800 -0.067 0.000 2.697 32 G HA2 -0.219 3.741 3.960 0.000 0.000 0.240 32 G HA3 -0.219 3.741 3.960 0.000 0.000 0.240 32 G C -0.385 174.409 174.900 -0.176 0.000 1.346 32 G CA -0.011 45.044 45.100 -0.074 0.000 0.887 32 G HN 0.403 nan 8.290 nan 0.000 0.569 33 T N -2.151 112.274 114.554 -0.215 0.000 2.645 33 T HA 0.873 5.223 4.350 0.000 0.000 0.300 33 T C -0.096 174.364 174.700 -0.400 0.000 1.210 33 T CA 1.288 63.204 62.100 -0.307 0.000 1.034 33 T CB 1.319 70.030 68.868 -0.261 0.000 1.537 33 T HN 2.425 nan 8.240 nan 0.000 0.492 34 T N -0.312 113.975 114.554 -0.446 0.000 2.864 34 T HA 0.737 5.088 4.350 0.000 0.000 0.299 34 T C -2.015 172.351 174.700 -0.556 0.000 1.166 34 T CA -0.597 61.226 62.100 -0.461 0.000 1.007 34 T CB 1.393 70.060 68.868 -0.335 0.000 1.219 34 T HN 0.496 nan 8.240 nan 0.000 0.506 35 Y N 1.140 121.409 120.300 -0.052 0.000 2.376 35 Y HA 0.511 5.062 4.550 0.000 0.000 0.326 35 Y C -0.089 175.740 175.900 -0.118 0.000 0.970 35 Y CA -1.128 56.974 58.100 0.004 0.000 1.248 35 Y CB 1.319 39.806 38.460 0.044 0.000 1.117 35 Y HN 0.574 nan 8.280 nan 0.000 0.476 36 N N 2.639 121.313 118.700 -0.045 0.000 2.426 36 N HA 0.711 5.451 4.740 0.000 0.000 0.275 36 N C -0.774 174.568 175.510 -0.281 0.000 1.019 36 N CA -0.415 52.504 53.050 -0.219 0.000 0.941 36 N CB 1.829 40.228 38.487 -0.146 0.000 1.123 36 N HN 0.676 nan 8.380 nan 0.000 0.486 37 A N 1.959 124.491 122.820 -0.480 0.000 2.454 37 A HA 0.763 5.083 4.320 0.000 0.000 0.302 37 A C -1.689 175.570 177.584 -0.543 0.000 1.079 37 A CA -0.590 51.253 52.037 -0.323 0.000 0.731 37 A CB 1.061 19.979 19.000 -0.137 0.000 1.299 37 A HN 0.569 nan 8.150 nan 0.000 0.413 38 Y N 0.534 120.924 120.300 0.150 0.000 2.338 38 Y HA 0.511 5.061 4.550 0.000 0.000 0.333 38 Y C -0.414 175.615 175.900 0.215 0.000 0.968 38 Y CA -0.634 57.572 58.100 0.176 0.000 1.123 38 Y CB 2.030 40.600 38.460 0.182 0.000 1.165 38 Y HN 0.587 nan 8.280 nan 0.000 0.452 39 L N 5.073 126.434 121.223 0.230 0.000 2.257 39 L HA 0.663 5.003 4.340 0.000 0.000 0.290 39 L C -1.120 175.795 176.870 0.075 0.000 1.044 39 L CA -0.520 54.404 54.840 0.140 0.000 0.810 39 L CB 0.734 42.832 42.059 0.065 0.000 1.193 39 L HN 0.435 nan 8.230 nan 0.000 0.425 40 V N 5.207 125.131 119.914 0.016 0.000 2.350 40 V HA 0.338 4.458 4.120 0.000 0.000 0.285 40 V C 0.008 176.030 176.094 -0.121 0.000 1.014 40 V CA -0.744 61.414 62.300 -0.237 0.000 0.831 40 V CB 1.201 32.851 31.823 -0.288 0.000 1.000 40 V HN 0.701 nan 8.190 nan 0.000 0.433 41 E N 4.033 124.167 120.200 -0.109 0.000 2.265 41 E HA 0.321 4.671 4.350 0.000 0.000 0.272 41 E C -0.531 176.039 176.600 -0.050 0.000 1.067 41 E CA 0.209 56.580 56.400 -0.048 0.000 0.900 41 E CB 0.778 30.480 29.700 0.004 0.000 1.017 41 E HN 0.636 nan 8.360 nan 0.000 0.431 42 D N 1.525 121.905 120.400 -0.034 0.000 2.921 42 D HA 0.055 4.695 4.640 0.000 0.000 0.329 42 D C 0.613 176.895 176.300 -0.030 0.000 1.293 42 D CA -0.549 53.441 54.000 -0.015 0.000 0.964 42 D CB 0.698 41.507 40.800 0.016 0.000 1.435 42 D HN 0.273 nan 8.370 nan 0.000 0.548 43 E N -0.068 120.118 120.200 -0.023 0.000 2.048 43 E HA -0.173 4.177 4.350 0.000 0.000 0.202 43 E C -0.107 176.436 176.600 -0.094 0.000 1.021 43 E CA 1.459 57.834 56.400 -0.042 0.000 0.825 43 E CB 0.116 29.802 29.700 -0.023 0.000 0.756 43 E HN -0.053 nan 8.360 nan 0.000 0.454 44 K N 1.118 121.446 120.400 -0.120 0.000 2.273 44 K HA 0.170 4.491 4.320 0.000 0.000 0.287 44 K C -1.172 175.318 176.600 -0.184 0.000 1.089 44 K CA 0.101 56.216 56.287 -0.288 0.000 0.909 44 K CB 1.405 33.610 32.500 -0.491 0.000 1.123 44 K HN -0.065 nan 8.250 nan 0.000 0.473 45 T N 2.718 117.171 114.554 -0.168 0.000 2.814 45 T HA 0.184 4.534 4.350 0.000 0.000 0.297 45 T C -0.065 174.600 174.700 -0.058 0.000 0.956 45 T CA 0.091 62.138 62.100 -0.088 0.000 1.123 45 T CB 0.345 69.166 68.868 -0.079 0.000 0.902 45 T HN 0.391 nan 8.240 nan 0.000 0.528 46 T N 4.724 119.282 114.554 0.007 0.000 2.841 46 T HA 0.479 4.829 4.350 0.000 0.000 0.283 46 T C -0.679 174.022 174.700 0.001 0.000 1.000 46 T CA -0.661 61.450 62.100 0.019 0.000 0.977 46 T CB 1.089 69.978 68.868 0.035 0.000 0.979 46 T HN 0.342 nan 8.240 nan 0.000 0.446 47 L N 4.193 125.387 121.223 -0.048 0.000 2.287 47 L HA 0.473 4.814 4.340 0.000 0.000 0.287 47 L C -0.381 176.465 176.870 -0.041 0.000 1.022 47 L CA -0.457 54.388 54.840 0.009 0.000 0.814 47 L CB 0.946 42.997 42.059 -0.013 0.000 1.217 47 L HN 0.697 nan 8.230 nan 0.000 0.420 48 F N 1.515 121.571 119.950 0.177 0.000 2.173 48 F HA 0.064 4.591 4.527 0.000 0.000 0.271 48 F C 1.123 177.020 175.800 0.161 0.000 1.153 48 F CA 0.300 58.440 58.000 0.233 0.000 1.095 48 F CB 0.072 39.271 39.000 0.331 0.000 1.055 48 F HN 0.457 nan 8.300 nan 0.000 0.519 49 D N -0.346 120.238 120.400 0.307 0.000 2.383 49 D HA 0.221 4.861 4.640 0.000 0.000 0.248 49 D C -0.017 176.188 176.300 -0.159 0.000 1.170 49 D CA 0.091 54.039 54.000 -0.087 0.000 0.977 49 D CB 0.850 41.542 40.800 -0.181 0.000 1.120 49 D HN 0.039 nan 8.370 nan 0.000 0.481 50 T N -0.752 113.622 114.554 -0.300 0.000 2.870 50 T HA 0.578 4.929 4.350 0.000 0.000 0.277 50 T C -0.094 174.544 174.700 -0.103 0.000 1.000 50 T CA -0.611 61.410 62.100 -0.132 0.000 0.982 50 T CB 1.294 70.120 68.868 -0.071 0.000 1.249 50 T HN 0.302 nan 8.240 nan 0.000 0.589 51 V N -0.875 119.017 119.914 -0.036 0.000 3.181 51 V HA 0.694 4.815 4.120 0.000 0.000 0.314 51 V C -0.142 175.913 176.094 -0.065 0.000 1.173 51 V CA -1.312 60.980 62.300 -0.012 0.000 1.052 51 V CB 1.126 32.979 31.823 0.050 0.000 1.123 51 V HN 0.742 nan 8.190 nan 0.000 0.454 52 K N 0.472 120.735 120.400 -0.229 0.000 2.550 52 K HA 0.225 4.546 4.320 0.000 0.000 0.280 52 K C 1.476 178.022 176.600 -0.090 0.000 0.987 52 K CA 0.822 56.970 56.287 -0.231 0.000 1.048 52 K CB 0.790 33.053 32.500 -0.396 0.000 0.879 52 K HN 0.964 nan 8.250 nan 0.000 0.491 53 A N 4.381 127.160 122.820 -0.068 0.000 1.940 53 A HA -0.247 4.073 4.320 0.000 0.000 0.221 53 A C 1.410 178.942 177.584 -0.087 0.000 1.190 53 A CA 2.061 54.075 52.037 -0.038 0.000 0.647 53 A CB -0.480 18.514 19.000 -0.010 0.000 0.821 53 A HN 0.896 nan 8.150 nan 0.000 0.457 54 E N -1.488 118.593 120.200 -0.199 0.000 2.478 54 E HA -0.113 4.237 4.350 0.000 0.000 0.198 54 E C 0.107 176.464 176.600 -0.405 0.000 1.046 54 E CA 0.645 56.851 56.400 -0.322 0.000 0.870 54 E CB -0.377 29.050 29.700 -0.456 0.000 0.818 54 E HN 0.809 nan 8.360 nan 0.000 0.527 55 Y N 1.493 121.770 120.300 -0.038 0.000 2.681 55 Y HA 0.187 4.738 4.550 0.000 0.000 0.267 55 Y C 1.882 177.770 175.900 -0.020 0.000 1.166 55 Y CA -0.752 57.339 58.100 -0.014 0.000 1.209 55 Y CB 0.343 38.800 38.460 -0.004 0.000 1.161 55 Y HN 0.036 nan 8.280 nan 0.000 0.534 56 K N -0.786 119.653 120.400 0.064 0.000 2.063 56 K HA -0.130 4.190 4.320 0.000 0.000 0.208 56 K C 2.237 178.859 176.600 0.036 0.000 1.048 56 K CA 1.724 58.030 56.287 0.031 0.000 0.928 56 K CB -0.801 31.698 32.500 -0.002 0.000 0.713 56 K HN 0.303 nan 8.250 nan 0.000 0.442 57 G N 1.745 110.572 108.800 0.044 0.000 2.459 57 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 57 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 57 G C 1.312 176.244 174.900 0.053 0.000 1.183 57 G CA 0.986 46.111 45.100 0.041 0.000 0.776 57 G HN 0.470 nan 8.290 nan 0.000 0.552 58 E N -0.103 120.155 120.200 0.098 0.000 2.110 58 E HA -0.114 4.236 4.350 0.000 0.000 0.193 58 E C 2.443 179.062 176.600 0.031 0.000 0.988 58 E CA 0.849 57.293 56.400 0.074 0.000 0.804 58 E CB -0.177 29.583 29.700 0.100 0.000 0.745 58 E HN 0.387 nan 8.360 nan 0.000 0.458 59 L N 0.959 122.203 121.223 0.035 0.000 2.027 59 L HA -0.151 4.189 4.340 0.000 0.000 0.206 59 L C 2.140 178.999 176.870 -0.019 0.000 1.074 59 L CA 1.520 56.358 54.840 -0.003 0.000 0.745 59 L CB -0.308 41.750 42.059 -0.003 0.000 0.898 59 L HN 0.054 nan 8.230 nan 0.000 0.433 60 L N -1.578 119.637 121.223 -0.014 0.000 2.141 60 L HA -0.234 4.106 4.340 0.000 0.000 0.209 60 L C 2.693 179.547 176.870 -0.026 0.000 1.094 60 L CA 1.003 55.827 54.840 -0.027 0.000 0.763 60 L CB -0.680 41.363 42.059 -0.027 0.000 0.908 60 L HN 0.444 nan 8.230 nan 0.000 0.437 61 C N 0.150 119.443 119.300 -0.011 0.000 2.432 61 C HA -0.123 4.337 4.460 0.000 0.000 0.277 61 C C 2.929 177.904 174.990 -0.025 0.000 1.249 61 C CA 1.128 60.139 59.018 -0.012 0.000 1.725 61 C CB -1.243 26.499 27.740 0.004 0.000 2.028 61 C HN 0.698 nan 8.230 nan 0.000 0.477 62 G N 0.274 109.058 108.800 -0.027 0.000 2.459 62 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 62 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 62 G C 1.477 176.336 174.900 -0.069 0.000 1.183 62 G CA 1.184 46.258 45.100 -0.043 0.000 0.776 62 G HN 0.564 nan 8.290 nan 0.000 0.552 63 I N 1.583 122.113 120.570 -0.067 0.000 2.118 63 I HA -0.258 3.912 4.170 0.000 0.000 0.241 63 I C 3.309 179.370 176.117 -0.094 0.000 1.070 63 I CA 1.197 62.447 61.300 -0.084 0.000 1.327 63 I CB -0.358 37.602 38.000 -0.067 0.000 1.034 63 I HN 0.249 nan 8.210 nan 0.000 0.405 64 A N 0.568 123.347 122.820 -0.070 0.000 2.084 64 A HA -0.246 4.074 4.320 0.000 0.000 0.221 64 A C 2.402 179.945 177.584 -0.068 0.000 1.161 64 A CA 2.153 54.152 52.037 -0.062 0.000 0.653 64 A CB -0.794 18.180 19.000 -0.044 0.000 0.802 64 A HN 0.581 nan 8.150 nan 0.000 0.457 65 S N -1.338 114.316 115.700 -0.076 0.000 2.515 65 S HA 0.038 4.508 4.470 0.000 0.000 0.231 65 S C 1.345 175.879 174.600 -0.110 0.000 0.987 65 S CA 1.219 59.375 58.200 -0.073 0.000 0.936 65 S CB -0.066 63.100 63.200 -0.058 0.000 0.766 65 S HN 0.262 nan 8.310 nan 0.000 0.528 66 V N 0.119 119.934 119.914 -0.166 0.000 3.151 66 V HA 0.568 4.688 4.120 0.000 0.000 0.241 66 V C 0.546 176.549 176.094 -0.152 0.000 1.173 66 V CA 0.358 62.513 62.300 -0.240 0.000 1.154 66 V CB 0.256 31.775 31.823 -0.508 0.000 0.898 66 V HN 0.596 nan 8.190 nan 0.000 0.473 67 I N -0.214 120.283 120.570 -0.122 0.000 2.828 67 I HA 0.290 4.460 4.170 0.000 0.000 0.295 67 I C -1.704 174.370 176.117 -0.072 0.000 1.459 67 I CA -0.611 60.637 61.300 -0.087 0.000 1.015 67 I CB 2.244 40.193 38.000 -0.085 0.000 1.345 67 I HN 0.064 nan 8.210 nan 0.000 0.449 68 D N 8.296 128.661 120.400 -0.059 0.000 2.412 68 D HA 0.083 4.723 4.640 0.000 0.000 0.257 68 D C -1.777 174.489 176.300 -0.058 0.000 1.217 68 D CA -1.082 52.886 54.000 -0.053 0.000 0.897 68 D CB 1.679 42.452 40.800 -0.045 0.000 1.132 68 D HN 0.249 nan 8.370 nan 0.000 0.493 69 P HA -0.226 nan 4.420 nan 0.000 0.218 69 P C 1.256 178.516 177.300 -0.065 0.000 1.147 69 P CA 1.570 64.632 63.100 -0.062 0.000 0.827 69 P CB -0.040 31.624 31.700 -0.059 0.000 0.778 70 K N -0.087 120.277 120.400 -0.059 0.000 2.442 70 K HA -0.112 4.208 4.320 0.000 0.000 0.198 70 K C 1.277 177.839 176.600 -0.064 0.000 1.044 70 K CA 1.197 57.448 56.287 -0.060 0.000 0.948 70 K CB -0.289 32.181 32.500 -0.051 0.000 0.762 70 K HN 0.120 nan 8.250 nan 0.000 0.472 71 K N 0.815 121.176 120.400 -0.065 0.000 2.374 71 K HA 0.216 4.537 4.320 0.000 0.000 0.196 71 K C 0.529 177.079 176.600 -0.083 0.000 1.023 71 K CA -0.069 56.176 56.287 -0.070 0.000 1.103 71 K CB 0.294 32.756 32.500 -0.063 0.000 0.848 71 K HN 0.193 nan 8.250 nan 0.000 0.528 72 I N 2.230 122.751 120.570 -0.081 0.000 2.588 72 I HA -0.087 4.084 4.170 0.000 0.000 0.283 72 I C 0.951 177.007 176.117 -0.103 0.000 1.119 72 I CA 0.389 61.637 61.300 -0.085 0.000 1.419 72 I CB 0.661 38.619 38.000 -0.070 0.000 1.394 72 I HN 0.053 nan 8.210 nan 0.000 0.562 73 D N 4.429 124.743 120.400 -0.144 0.000 2.431 73 D HA 0.036 4.676 4.640 0.000 0.000 0.227 73 D C -0.433 175.849 176.300 -0.030 0.000 1.030 73 D CA 0.814 54.702 54.000 -0.187 0.000 0.897 73 D CB 0.609 41.168 40.800 -0.402 0.000 1.058 73 D HN 0.257 nan 8.370 nan 0.000 0.500 74 Y N 0.849 121.135 120.300 -0.023 0.000 2.364 74 Y HA 0.423 4.973 4.550 0.000 0.000 0.340 74 Y C -0.174 175.689 175.900 -0.061 0.000 0.975 74 Y CA -1.239 56.870 58.100 0.014 0.000 1.089 74 Y CB 1.313 39.865 38.460 0.154 0.000 1.192 74 Y HN -0.227 nan 8.280 nan 0.000 0.454 75 L N 4.023 125.299 121.223 0.088 0.000 2.287 75 L HA 0.544 4.885 4.340 0.000 0.000 0.287 75 L C -0.654 176.212 176.870 -0.007 0.000 1.022 75 L CA -0.857 53.964 54.840 -0.032 0.000 0.814 75 L CB 1.554 43.543 42.059 -0.117 0.000 1.217 75 L HN 0.334 nan 8.230 nan 0.000 0.420 76 V N 5.745 125.613 119.914 -0.077 0.000 2.334 76 V HA 0.409 4.530 4.120 0.000 0.000 0.281 76 V C -0.030 176.135 176.094 0.118 0.000 1.016 76 V CA -0.589 61.699 62.300 -0.020 0.000 0.832 76 V CB 1.512 33.190 31.823 -0.241 0.000 0.999 76 V HN 0.381 nan 8.190 nan 0.000 0.439 77 I N 5.397 126.044 120.570 0.128 0.000 2.306 77 I HA 0.325 4.495 4.170 0.000 0.000 0.288 77 I C 1.083 177.340 176.117 0.234 0.000 1.036 77 I CA 0.183 61.622 61.300 0.231 0.000 1.221 77 I CB 1.184 39.272 38.000 0.147 0.000 1.385 77 I HN 0.710 nan 8.210 nan 0.000 0.472 78 Q N 3.658 123.675 119.800 0.362 0.000 2.392 78 Q HA 0.058 4.398 4.340 0.000 0.000 0.203 78 Q C -0.189 175.800 176.000 -0.018 0.000 0.917 78 Q CA 0.482 56.390 55.803 0.176 0.000 0.939 78 Q CB 0.492 29.414 28.738 0.307 0.000 1.063 78 Q HN 0.628 nan 8.270 nan 0.000 0.516 79 H N -0.604 118.188 119.070 -0.464 0.000 3.129 79 H HA 0.162 4.719 4.556 0.000 0.000 0.342 79 H C -0.724 174.404 175.328 -0.334 0.000 1.092 79 H CA -0.735 55.021 56.048 -0.487 0.000 1.310 79 H CB 0.751 30.109 29.762 -0.674 0.000 1.932 79 H HN -0.095 nan 8.280 nan 0.000 0.507 80 L N 2.742 123.837 121.223 -0.215 0.000 2.607 80 L HA 0.221 4.561 4.340 0.000 0.000 0.228 80 L C 0.666 177.254 176.870 -0.469 0.000 1.123 80 L CA 0.344 55.074 54.840 -0.183 0.000 0.890 80 L CB -0.683 41.371 42.059 -0.008 0.000 1.103 80 L HN 0.734 nan 8.230 nan 0.000 0.468 81 E N 0.315 119.969 120.200 -0.910 0.000 2.442 81 E HA -0.089 4.261 4.350 0.000 0.000 0.262 81 E C 1.061 177.411 176.600 -0.416 0.000 1.004 81 E CA -0.094 55.767 56.400 -0.897 0.000 0.928 81 E CB 0.790 29.663 29.700 -1.378 0.000 0.937 81 E HN 0.224 nan 8.360 nan 0.000 0.446 82 L N 3.550 124.618 121.223 -0.259 0.000 2.362 82 L HA -0.139 4.201 4.340 0.000 0.000 0.219 82 L C 1.790 178.597 176.870 -0.106 0.000 1.134 82 L CA 0.598 55.364 54.840 -0.123 0.000 0.807 82 L CB -0.442 41.572 42.059 -0.074 0.000 0.927 82 L HN 0.669 nan 8.230 nan 0.000 0.447 83 D N -1.242 119.062 120.400 -0.159 0.000 2.312 83 D HA -0.259 4.381 4.640 0.000 0.000 0.211 83 D C 1.737 178.095 176.300 0.097 0.000 0.964 83 D CA 1.217 55.171 54.000 -0.076 0.000 0.877 83 D CB -0.103 40.768 40.800 0.118 0.000 0.924 83 D HN 0.528 nan 8.370 nan 0.000 0.515 84 H N -0.154 118.907 119.070 -0.016 0.000 2.506 84 H HA 0.448 5.004 4.556 0.000 0.000 0.289 84 H C 1.514 176.863 175.328 0.034 0.000 1.009 84 H CA 0.970 57.046 56.048 0.046 0.000 1.303 84 H CB 0.523 30.303 29.762 0.029 0.000 1.453 84 H HN 0.118 nan 8.280 nan 0.000 0.526 85 A N -0.153 122.782 122.820 0.192 0.000 2.470 85 A HA 0.324 4.645 4.320 0.000 0.000 0.251 85 A C 2.083 179.831 177.584 0.274 0.000 1.245 85 A CA 0.358 52.535 52.037 0.234 0.000 0.932 85 A CB -0.360 18.822 19.000 0.304 0.000 1.037 85 A HN 0.534 nan 8.150 nan 0.000 0.522 86 G N 0.100 108.988 108.800 0.146 0.000 2.450 86 G HA2 0.021 3.981 3.960 0.000 0.000 0.220 86 G HA3 0.021 3.981 3.960 0.000 0.000 0.220 86 G C 1.331 176.312 174.900 0.135 0.000 1.130 86 G CA 1.190 46.380 45.100 0.149 0.000 0.760 86 G HN 0.781 nan 8.290 nan 0.000 0.557 87 A N -0.323 122.526 122.820 0.049 0.000 2.308 87 A HA 0.453 4.773 4.320 0.000 0.000 0.217 87 A C 2.022 179.554 177.584 -0.086 0.000 1.216 87 A CA 0.458 52.489 52.037 -0.009 0.000 0.864 87 A CB -0.074 18.913 19.000 -0.021 0.000 0.902 87 A HN 0.317 nan 8.150 nan 0.000 0.499 88 L N 1.048 122.195 121.223 -0.126 0.000 1.997 88 L HA -0.104 4.236 4.340 0.000 0.000 0.216 88 L C -0.812 175.782 176.870 -0.460 0.000 1.074 88 L CA 2.768 57.413 54.840 -0.326 0.000 0.763 88 L CB -1.148 40.646 42.059 -0.443 0.000 0.890 88 L HN 0.169 nan 8.230 nan 0.000 0.434 89 P HA -0.178 nan 4.420 nan 0.000 0.215 89 P C 1.572 178.748 177.300 -0.205 0.000 1.157 89 P CA 2.209 65.133 63.100 -0.293 0.000 0.868 89 P CB -0.275 31.408 31.700 -0.027 0.000 0.788 90 A N -0.642 122.102 122.820 -0.127 0.000 1.902 90 A HA -0.164 4.156 4.320 0.000 0.000 0.217 90 A C 2.273 179.774 177.584 -0.138 0.000 1.181 90 A CA 1.486 53.464 52.037 -0.098 0.000 0.623 90 A CB -1.670 17.296 19.000 -0.057 0.000 0.818 90 A HN 0.116 nan 8.150 nan 0.000 0.443 91 L N -0.607 120.513 121.223 -0.172 0.000 2.093 91 L HA -0.148 4.192 4.340 0.000 0.000 0.208 91 L C 2.439 179.176 176.870 -0.222 0.000 1.085 91 L CA 0.966 55.703 54.840 -0.173 0.000 0.755 91 L CB -0.457 41.502 42.059 -0.167 0.000 0.904 91 L HN 0.385 nan 8.230 nan 0.000 0.435 92 I N -0.109 120.261 120.570 -0.334 0.000 2.208 92 I HA -0.329 3.841 4.170 0.000 0.000 0.245 92 I C 2.586 178.550 176.117 -0.255 0.000 1.097 92 I CA 1.504 62.569 61.300 -0.391 0.000 1.363 92 I CB -0.184 37.406 38.000 -0.683 0.000 1.051 92 I HN 0.332 nan 8.210 nan 0.000 0.413 93 E N 1.044 121.123 120.200 -0.202 0.000 2.047 93 E HA -0.209 4.141 4.350 0.000 0.000 0.191 93 E C 2.191 178.731 176.600 -0.101 0.000 0.987 93 E CA 1.404 57.730 56.400 -0.123 0.000 0.799 93 E CB -0.044 29.605 29.700 -0.085 0.000 0.752 93 E HN 0.464 nan 8.360 nan 0.000 0.449 94 A N -0.498 122.260 122.820 -0.103 0.000 2.016 94 A HA -0.060 4.260 4.320 0.000 0.000 0.217 94 A C 2.151 179.683 177.584 -0.087 0.000 1.162 94 A CA 1.022 53.010 52.037 -0.081 0.000 0.662 94 A CB -0.199 18.758 19.000 -0.073 0.000 0.812 94 A HN 0.493 nan 8.150 nan 0.000 0.450 95 C N -2.168 117.066 119.300 -0.110 0.000 2.700 95 C HA 0.259 4.719 4.460 0.000 0.000 0.297 95 C C 0.602 175.527 174.990 -0.107 0.000 1.293 95 C CA 0.051 59.006 59.018 -0.105 0.000 1.756 95 C CB -0.612 27.059 27.740 -0.114 0.000 2.210 95 C HN 0.716 nan 8.230 nan 0.000 0.553 96 Q N 0.159 119.882 119.800 -0.128 0.000 2.453 96 Q HA -0.149 4.192 4.340 0.000 0.000 0.330 96 Q C -2.297 173.632 176.000 -0.117 0.000 1.417 96 Q CA 0.399 56.130 55.803 -0.121 0.000 0.902 96 Q CB -1.683 27.005 28.738 -0.084 0.000 1.154 96 Q HN 0.521 nan 8.270 nan 0.000 0.395 97 P HA -0.123 nan 4.420 nan 0.000 0.269 97 P C 0.353 177.602 177.300 -0.086 0.000 1.217 97 P CA 0.194 63.227 63.100 -0.111 0.000 0.783 97 P CB 0.870 32.485 31.700 -0.141 0.000 0.898 98 E N 1.337 121.516 120.200 -0.035 0.000 2.102 98 E HA -0.022 4.328 4.350 0.000 0.000 0.190 98 E C 0.011 176.595 176.600 -0.027 0.000 0.971 98 E CA 0.751 57.145 56.400 -0.010 0.000 0.821 98 E CB 0.269 29.980 29.700 0.019 0.000 0.777 98 E HN 0.345 nan 8.360 nan 0.000 0.460 99 K N 0.883 121.279 120.400 -0.006 0.000 2.482 99 K HA 0.394 4.714 4.320 0.000 0.000 0.251 99 K C -1.111 175.214 176.600 -0.457 0.000 0.936 99 K CA -0.562 55.531 56.287 -0.324 0.000 0.791 99 K CB 2.218 34.353 32.500 -0.610 0.000 1.213 99 K HN 0.054 nan 8.250 nan 0.000 0.428 100 I N 3.744 124.029 120.570 -0.475 0.000 2.307 100 I HA 0.270 4.440 4.170 0.000 0.000 0.289 100 I C -0.646 175.207 176.117 -0.440 0.000 1.021 100 I CA -0.607 60.473 61.300 -0.365 0.000 1.224 100 I CB 0.281 38.127 38.000 -0.258 0.000 1.376 100 I HN 0.309 nan 8.210 nan 0.000 0.470 101 F N 4.357 124.197 119.950 -0.183 0.000 2.408 101 F HA 0.553 5.080 4.527 0.000 0.000 0.344 101 F C 0.635 176.310 175.800 -0.209 0.000 1.112 101 F CA -0.289 57.572 58.000 -0.232 0.000 1.096 101 F CB 1.769 40.570 39.000 -0.332 0.000 1.129 101 F HN 0.288 nan 8.300 nan 0.000 0.486 102 T N 1.205 115.753 114.554 -0.010 0.000 2.853 102 T HA 0.439 4.789 4.350 0.000 0.000 0.311 102 T C -0.437 174.235 174.700 -0.046 0.000 1.307 102 T CA -0.701 61.381 62.100 -0.029 0.000 1.019 102 T CB 1.067 69.951 68.868 0.027 0.000 1.264 102 T HN 0.729 nan 8.240 nan 0.000 0.497 103 S N 1.445 117.125 115.700 -0.034 0.000 2.598 103 S HA 0.171 4.641 4.470 0.000 0.000 0.256 103 S C 1.860 176.476 174.600 0.027 0.000 1.350 103 S CA 0.506 58.702 58.200 -0.008 0.000 0.984 103 S CB 0.526 63.742 63.200 0.027 0.000 0.930 103 S HN 0.988 nan 8.310 nan 0.000 0.577 104 S N 0.561 116.284 115.700 0.038 0.000 2.368 104 S HA -0.033 4.437 4.470 0.000 0.000 0.224 104 S C 1.815 176.444 174.600 0.048 0.000 1.029 104 S CA 0.951 59.177 58.200 0.044 0.000 0.988 104 S CB -0.923 62.303 63.200 0.043 0.000 0.838 104 S HN 0.650 nan 8.310 nan 0.000 0.462 105 L N 1.001 122.252 121.223 0.047 0.000 2.156 105 L HA 0.093 4.434 4.340 0.000 0.000 0.208 105 L C 2.932 179.845 176.870 0.071 0.000 1.095 105 L CA 1.001 55.870 54.840 0.048 0.000 0.770 105 L CB -1.010 41.072 42.059 0.037 0.000 0.914 105 L HN 0.544 nan 8.230 nan 0.000 0.439 106 G N 0.078 108.926 108.800 0.080 0.000 2.450 106 G HA2 -0.338 3.622 3.960 0.000 0.000 0.220 106 G HA3 -0.338 3.622 3.960 0.000 0.000 0.220 106 G C 1.485 176.455 174.900 0.117 0.000 1.130 106 G CA 1.004 46.165 45.100 0.102 0.000 0.760 106 G HN 0.501 nan 8.290 nan 0.000 0.557 107 Q N 0.208 120.069 119.800 0.101 0.000 2.187 107 Q HA 0.089 4.429 4.340 0.000 0.000 0.199 107 Q C 2.271 178.364 176.000 0.155 0.000 0.957 107 Q CA 1.141 57.025 55.803 0.136 0.000 0.857 107 Q CB -0.108 28.699 28.738 0.115 0.000 0.929 107 Q HN 0.145 nan 8.270 nan 0.000 0.453 108 K N 0.794 121.255 120.400 0.102 0.000 2.026 108 K HA -0.030 4.290 4.320 0.000 0.000 0.208 108 K C 2.106 178.758 176.600 0.086 0.000 1.048 108 K CA 1.543 57.873 56.287 0.071 0.000 0.929 108 K CB -0.734 31.788 32.500 0.037 0.000 0.713 108 K HN 0.396 nan 8.250 nan 0.000 0.439 109 A N 1.091 123.984 122.820 0.121 0.000 1.969 109 A HA -0.094 4.226 4.320 0.000 0.000 0.218 109 A C 2.233 179.980 177.584 0.271 0.000 1.169 109 A CA 1.404 53.556 52.037 0.192 0.000 0.635 109 A CB -0.388 18.741 19.000 0.215 0.000 0.810 109 A HN 0.304 nan 8.150 nan 0.000 0.445 110 M N -0.625 119.129 119.600 0.256 0.000 2.149 110 M HA -0.212 4.268 4.480 0.000 0.000 0.261 110 M C 2.027 178.543 176.300 0.359 0.000 1.064 110 M CA 2.271 57.800 55.300 0.382 0.000 1.102 110 M CB -0.147 32.662 32.600 0.348 0.000 1.369 110 M HN 0.604 nan 8.290 nan 0.000 0.408 111 E N -0.417 119.925 120.200 0.238 0.000 2.072 111 E HA -0.181 4.169 4.350 0.000 0.000 0.191 111 E C 1.770 178.197 176.600 -0.287 0.000 0.985 111 E CA 1.737 58.131 56.400 -0.009 0.000 0.801 111 E CB 0.049 29.718 29.700 -0.053 0.000 0.750 111 E HN 0.679 nan 8.360 nan 0.000 0.452 112 S N -1.291 114.275 115.700 -0.223 0.000 2.496 112 S HA -0.061 4.409 4.470 0.000 0.000 0.224 112 S C 1.428 175.625 174.600 -0.672 0.000 0.996 112 S CA 0.647 58.610 58.200 -0.395 0.000 0.927 112 S CB -0.193 62.903 63.200 -0.174 0.000 0.774 112 S HN 0.327 nan 8.310 nan 0.000 0.524 113 H N -0.459 118.321 119.070 -0.485 0.000 2.451 113 H HA 0.378 4.934 4.556 0.000 0.000 0.294 113 H C 0.792 175.713 175.328 -0.679 0.000 1.028 113 H CA 1.271 56.986 56.048 -0.554 0.000 1.349 113 H CB 0.064 29.467 29.762 -0.599 0.000 1.444 113 H HN 0.450 nan 8.280 nan 0.000 0.538 114 F N -1.241 118.629 119.950 -0.133 0.000 2.727 114 F HA 0.139 4.666 4.527 0.000 0.000 0.302 114 F C 0.383 176.126 175.800 -0.094 0.000 1.107 114 F CA -0.001 57.984 58.000 -0.026 0.000 1.277 114 F CB 0.357 39.399 39.000 0.071 0.000 1.079 114 F HN 0.111 nan 8.300 nan 0.000 0.594 115 H N -0.050 119.050 119.070 0.050 0.000 2.655 115 H HA -0.241 4.315 4.556 0.000 0.000 0.313 115 H C -0.359 174.803 175.328 -0.276 0.000 1.141 115 H CA 0.643 56.606 56.048 -0.143 0.000 1.138 115 H CB -2.652 27.056 29.762 -0.091 0.000 1.446 115 H HN 0.476 nan 8.280 nan 0.000 0.415 116 Y N -0.685 119.381 120.300 -0.390 0.000 2.480 116 Y HA 0.326 4.877 4.550 0.000 0.000 0.338 116 Y C 1.223 176.832 175.900 -0.484 0.000 1.220 116 Y CA -0.714 56.924 58.100 -0.771 0.000 1.430 116 Y CB 0.743 37.941 38.460 -2.104 0.000 1.311 116 Y HN -0.205 nan 8.280 nan 0.000 0.575 117 K N 0.534 120.793 120.400 -0.234 0.000 2.017 117 K HA 0.072 4.392 4.320 0.000 0.000 0.207 117 K C -0.449 176.151 176.600 -0.000 0.000 1.035 117 K CA 1.525 57.748 56.287 -0.105 0.000 0.947 117 K CB 0.184 32.682 32.500 -0.004 0.000 0.749 117 K HN 0.864 nan 8.250 nan 0.000 0.443 118 D N -0.230 120.258 120.400 0.147 0.000 2.468 118 D HA 0.085 4.725 4.640 0.000 0.000 0.272 118 D C -1.127 175.424 176.300 0.419 0.000 1.221 118 D CA -0.280 53.856 54.000 0.227 0.000 0.860 118 D CB 0.451 41.340 40.800 0.149 0.000 1.190 118 D HN 0.071 nan 8.370 nan 0.000 0.509 119 W N 2.144 123.533 121.300 0.149 0.000 2.551 119 W HA 0.330 4.990 4.660 0.000 0.000 0.330 119 W C -1.933 174.536 176.519 -0.083 0.000 1.063 119 W CA -2.795 54.513 57.345 -0.062 0.000 1.222 119 W CB 0.385 29.640 29.460 -0.341 0.000 1.349 119 W HN 0.072 nan 8.180 nan 0.000 0.536 120 P HA 0.064 nan 4.420 nan 0.000 0.230 120 P C -0.183 177.061 177.300 -0.094 0.000 1.791 120 P CA 0.171 63.263 63.100 -0.014 0.000 1.020 120 P CB -0.127 31.534 31.700 -0.065 0.000 1.977 121 V N 1.981 121.876 119.914 -0.032 0.000 2.583 121 V HA 0.242 4.362 4.120 0.000 0.000 0.287 121 V C 0.542 176.578 176.094 -0.098 0.000 1.051 121 V CA -0.060 62.187 62.300 -0.088 0.000 1.010 121 V CB 1.176 32.980 31.823 -0.032 0.000 0.988 121 V HN 0.360 nan 8.190 nan 0.000 0.478 122 Q N 2.548 122.243 119.800 -0.175 0.000 2.285 122 Q HA 0.529 4.870 4.340 0.000 0.000 0.269 122 Q C -1.573 174.418 176.000 -0.015 0.000 1.030 122 Q CA -0.523 55.214 55.803 -0.110 0.000 0.788 122 Q CB 2.436 31.051 28.738 -0.204 0.000 1.266 122 Q HN 0.608 nan 8.270 nan 0.000 0.438 123 V N 4.453 124.384 119.914 0.027 0.000 2.461 123 V HA 0.284 4.404 4.120 0.000 0.000 0.275 123 V C 0.260 176.384 176.094 0.051 0.000 1.047 123 V CA -0.347 61.974 62.300 0.035 0.000 0.955 123 V CB 1.025 32.871 31.823 0.039 0.000 0.988 123 V HN 0.606 nan 8.190 nan 0.000 0.471 124 V N 3.667 123.583 119.914 0.003 0.000 2.966 124 V HA 0.777 4.897 4.120 0.000 0.000 0.317 124 V C -0.356 175.752 176.094 0.023 0.000 1.070 124 V CA -0.949 61.352 62.300 0.001 0.000 1.008 124 V CB 1.694 33.430 31.823 -0.145 0.000 1.070 124 V HN 0.837 nan 8.190 nan 0.000 0.457 125 K N -0.169 120.274 120.400 0.072 0.000 2.313 125 K HA 0.508 4.829 4.320 0.000 0.000 0.235 125 K C -0.762 175.921 176.600 0.138 0.000 1.035 125 K CA -0.922 55.427 56.287 0.103 0.000 0.868 125 K CB 0.736 33.297 32.500 0.102 0.000 1.232 125 K HN 0.932 nan 8.250 nan 0.000 0.459 126 H N -0.005 119.126 119.070 0.102 0.000 3.034 126 H HA 0.157 4.713 4.556 0.000 0.000 0.324 126 H C 1.203 176.616 175.328 0.142 0.000 1.015 126 H CA 2.168 58.304 56.048 0.148 0.000 1.429 126 H CB 0.130 29.985 29.762 0.155 0.000 1.429 126 H HN 0.754 nan 8.280 nan 0.000 0.585 127 G N 3.268 111.767 108.800 -0.501 0.000 2.189 127 G HA2 -0.376 3.584 3.960 0.000 0.000 0.267 127 G HA3 -0.376 3.584 3.960 0.000 0.000 0.267 127 G C 0.515 175.296 174.900 -0.198 0.000 0.975 127 G CA 0.527 45.427 45.100 -0.334 0.000 0.644 127 G HN 0.853 nan 8.290 nan 0.000 0.537 128 E N 1.298 121.442 120.200 -0.092 0.000 2.436 128 E HA 0.409 4.759 4.350 0.000 0.000 0.262 128 E C 0.930 177.447 176.600 -0.139 0.000 1.063 128 E CA 0.639 57.018 56.400 -0.035 0.000 0.944 128 E CB 0.282 30.022 29.700 0.067 0.000 0.950 128 E HN 0.488 nan 8.360 nan 0.000 0.444 129 T N 1.361 115.833 114.554 -0.137 0.000 2.942 129 T HA 0.614 4.964 4.350 0.000 0.000 0.289 129 T C -0.724 173.843 174.700 -0.221 0.000 1.044 129 T CA -1.051 60.900 62.100 -0.249 0.000 1.023 129 T CB 1.431 70.186 68.868 -0.189 0.000 1.123 129 T HN 0.348 nan 8.240 nan 0.000 0.512 130 L N 0.879 121.909 121.223 -0.322 0.000 2.470 130 L HA 0.655 4.996 4.340 0.000 0.000 0.268 130 L C -0.366 176.394 176.870 -0.182 0.000 0.964 130 L CA -0.371 54.313 54.840 -0.259 0.000 0.839 130 L CB 2.328 44.152 42.059 -0.392 0.000 1.276 130 L HN 0.869 nan 8.230 nan 0.000 0.403 131 S N 4.571 120.231 115.700 -0.067 0.000 2.499 131 S HA 0.452 4.922 4.470 0.000 0.000 0.275 131 S C 0.746 175.398 174.600 0.087 0.000 1.257 131 S CA -0.425 57.775 58.200 -0.000 0.000 1.050 131 S CB 0.305 63.519 63.200 0.023 0.000 0.937 131 S HN 0.725 nan 8.310 nan 0.000 0.490 132 L N 4.784 126.061 121.223 0.091 0.000 2.640 132 L HA 0.381 4.721 4.340 0.000 0.000 0.230 132 L C 1.496 178.411 176.870 0.075 0.000 1.123 132 L CA 0.262 55.190 54.840 0.146 0.000 0.900 132 L CB -0.472 41.690 42.059 0.171 0.000 1.146 132 L HN 0.975 nan 8.230 nan 0.000 0.484 133 G N 0.912 109.746 108.800 0.057 0.000 2.039 133 G HA2 -0.252 3.708 3.960 0.000 0.000 0.207 133 G HA3 -0.252 3.708 3.960 0.000 0.000 0.207 133 G C 0.622 175.541 174.900 0.031 0.000 1.133 133 G CA 0.164 45.284 45.100 0.033 0.000 1.296 133 G HN 0.039 nan 8.290 nan 0.000 0.459 134 K N 1.161 121.581 120.400 0.032 0.000 2.103 134 K HA 0.117 4.438 4.320 0.000 0.000 0.204 134 K C 1.221 177.850 176.600 0.049 0.000 1.052 134 K CA 0.894 57.201 56.287 0.033 0.000 0.945 134 K CB -0.022 32.496 32.500 0.030 0.000 0.722 134 K HN 0.426 nan 8.250 nan 0.000 0.443 135 R N 0.254 120.802 120.500 0.080 0.000 2.643 135 R HA 0.200 4.540 4.340 0.000 0.000 0.272 135 R C -0.606 175.743 176.300 0.082 0.000 0.995 135 R CA -0.396 55.781 56.100 0.129 0.000 1.032 135 R CB 1.847 32.305 30.300 0.263 0.000 1.126 135 R HN 0.085 nan 8.270 nan 0.000 0.505 136 T N -0.980 113.584 114.554 0.017 0.000 2.879 136 T HA 0.323 4.673 4.350 0.000 0.000 0.290 136 T C -0.818 173.640 174.700 -0.403 0.000 0.993 136 T CA -0.715 61.301 62.100 -0.141 0.000 0.975 136 T CB 1.482 70.271 68.868 -0.132 0.000 0.981 136 T HN 0.293 nan 8.240 nan 0.000 0.439 137 V N 4.173 123.722 119.914 -0.608 0.000 2.644 137 V HA 0.744 4.865 4.120 0.000 0.000 0.295 137 V C -0.209 175.327 176.094 -0.930 0.000 1.053 137 V CA 0.053 61.715 62.300 -1.063 0.000 0.987 137 V CB 1.680 32.886 31.823 -1.029 0.000 1.006 137 V HN 1.151 nan 8.190 nan 0.000 0.472 138 T N 7.065 121.087 114.554 -0.886 0.000 2.807 138 T HA 0.587 4.938 4.350 0.000 0.000 0.279 138 T C -0.974 173.196 174.700 -0.884 0.000 0.993 138 T CA 0.050 61.687 62.100 -0.772 0.000 0.970 138 T CB 0.907 69.519 68.868 -0.428 0.000 0.950 138 T HN 0.426 nan 8.240 nan 0.000 0.441 139 F N 2.735 122.377 119.950 -0.513 0.000 2.415 139 F HA 0.562 5.089 4.527 0.000 0.000 0.348 139 F C -0.340 175.083 175.800 -0.629 0.000 1.119 139 F CA -1.207 56.550 58.000 -0.405 0.000 1.069 139 F CB 0.722 39.599 39.000 -0.205 0.000 1.124 139 F HN 0.459 nan 8.300 nan 0.000 0.472 140 Y N 0.834 121.227 120.300 0.155 0.000 2.446 140 Y HA 0.392 4.942 4.550 0.000 0.000 0.345 140 Y C 0.124 176.183 175.900 0.265 0.000 0.984 140 Y CA -1.404 56.726 58.100 0.049 0.000 1.058 140 Y CB 1.321 39.815 38.460 0.056 0.000 1.220 140 Y HN 0.520 nan 8.280 nan 0.000 0.455 141 E N 0.989 121.597 120.200 0.680 0.000 2.301 141 E HA 0.360 4.710 4.350 0.000 0.000 0.275 141 E C -0.472 176.273 176.600 0.242 0.000 1.030 141 E CA -0.275 56.341 56.400 0.361 0.000 0.852 141 E CB 0.883 30.749 29.700 0.276 0.000 1.060 141 E HN 0.649 nan 8.360 nan 0.000 0.401 142 T N 0.264 114.903 114.554 0.142 0.000 3.732 142 T HA 0.248 4.599 4.350 0.000 0.000 0.234 142 T C 0.073 174.784 174.700 0.018 0.000 1.146 142 T CA -0.810 61.338 62.100 0.080 0.000 1.454 142 T CB 0.008 68.927 68.868 0.085 0.000 0.910 142 T HN 0.251 nan 8.240 nan 0.000 0.640 143 R N 1.836 122.341 120.500 0.009 0.000 2.566 143 R HA 0.088 4.428 4.340 0.000 0.000 0.273 143 R C 0.507 176.747 176.300 -0.101 0.000 0.981 143 R CA 0.041 56.122 56.100 -0.033 0.000 1.091 143 R CB 0.024 30.309 30.300 -0.025 0.000 0.924 143 R HN 0.345 nan 8.270 nan 0.000 0.411 144 M N 0.291 119.782 119.600 -0.181 0.000 2.818 144 M HA -0.213 4.267 4.480 0.000 0.000 0.194 144 M C -0.755 175.305 176.300 -0.400 0.000 0.586 144 M CA 1.165 56.202 55.300 -0.440 0.000 0.664 144 M CB -1.875 30.441 32.600 -0.475 0.000 2.418 144 M HN 0.587 nan 8.290 nan 0.000 0.517 145 L N 0.707 121.828 121.223 -0.170 0.000 2.581 145 L HA 0.292 4.632 4.340 0.000 0.000 0.241 145 L C 1.068 177.887 176.870 -0.085 0.000 1.265 145 L CA -0.298 54.513 54.840 -0.048 0.000 0.954 145 L CB 0.043 42.113 42.059 0.018 0.000 1.269 145 L HN 0.420 nan 8.230 nan 0.000 0.475 146 H N -2.763 116.218 119.070 -0.147 0.000 2.672 146 H HA 0.264 4.820 4.556 0.000 0.000 0.277 146 H C -0.471 174.915 175.328 0.097 0.000 1.074 146 H CA -0.629 55.378 56.048 -0.069 0.000 1.173 146 H CB 0.209 30.011 29.762 0.065 0.000 1.558 146 H HN 0.210 nan 8.280 nan 0.000 0.539 147 W N 0.659 121.591 121.300 -0.614 0.000 2.820 147 W HA 0.365 5.025 4.660 0.000 0.000 0.350 147 W C -1.938 174.433 176.519 -0.246 0.000 1.116 147 W CA -3.097 54.034 57.345 -0.357 0.000 1.146 147 W CB 1.293 30.635 29.460 -0.196 0.000 1.433 147 W HN -0.144 nan 8.180 nan 0.000 0.561 148 P HA -0.187 nan 4.420 nan 0.000 0.218 148 P C 0.721 178.045 177.300 0.040 0.000 1.148 148 P CA 2.204 65.288 63.100 -0.027 0.000 0.822 148 P CB 0.185 31.848 31.700 -0.062 0.000 0.784 149 D N -1.770 118.705 120.400 0.124 0.000 2.317 149 D HA -0.039 4.601 4.640 0.000 0.000 0.211 149 D C 0.705 177.060 176.300 0.092 0.000 0.966 149 D CA 0.138 54.213 54.000 0.125 0.000 0.876 149 D CB -0.862 40.052 40.800 0.190 0.000 0.927 149 D HN -0.029 nan 8.370 nan 0.000 0.519 150 S N 0.192 115.923 115.700 0.052 0.000 2.626 150 S HA 0.163 4.634 4.470 0.000 0.000 0.303 150 S C -0.020 174.606 174.600 0.044 0.000 1.256 150 S CA -0.228 57.958 58.200 -0.023 0.000 1.069 150 S CB -0.369 62.758 63.200 -0.122 0.000 0.807 150 S HN 0.392 nan 8.310 nan 0.000 0.500 151 M N 4.847 124.493 119.600 0.076 0.000 2.520 151 M HA 0.743 5.223 4.480 0.000 0.000 0.283 151 M C -1.059 175.359 176.300 0.196 0.000 1.237 151 M CA -1.093 54.293 55.300 0.143 0.000 0.885 151 M CB 1.939 34.616 32.600 0.128 0.000 1.727 151 M HN 0.356 nan 8.290 nan 0.000 0.468 152 V N -0.772 119.298 119.914 0.260 0.000 3.019 152 V HA 0.892 5.012 4.120 0.000 0.000 0.317 152 V C -0.563 175.746 176.094 0.358 0.000 1.094 152 V CA -0.428 62.048 62.300 0.293 0.000 1.000 152 V CB 1.814 33.800 31.823 0.271 0.000 1.060 152 V HN 0.948 nan 8.190 nan 0.000 0.443 153 S N 2.331 118.224 115.700 0.321 0.000 2.502 153 S HA 0.566 5.036 4.470 0.000 0.000 0.304 153 S C -1.336 173.394 174.600 0.217 0.000 1.097 153 S CA -0.489 57.849 58.200 0.229 0.000 1.045 153 S CB 1.226 64.543 63.200 0.195 0.000 1.019 153 S HN 0.949 nan 8.310 nan 0.000 0.481 154 W N 5.035 126.206 121.300 -0.215 0.000 2.683 154 W HA 0.536 5.197 4.660 0.001 0.000 0.329 154 W C -2.362 173.970 176.519 -0.312 0.000 1.037 154 W CA -1.067 56.211 57.345 -0.111 0.000 1.232 154 W CB 1.004 30.490 29.460 0.042 0.000 1.390 154 W HN 0.577 nan 8.180 nan 0.000 0.465 155 F N 5.157 124.668 119.950 -0.731 0.000 2.291 155 F HA 0.283 4.811 4.527 0.000 0.000 0.368 155 F C 1.264 176.201 175.800 -1.438 0.000 1.085 155 F CA -0.094 57.425 58.000 -0.802 0.000 1.165 155 F CB 0.911 39.688 39.000 -0.371 0.000 1.429 155 F HN 0.570 nan 8.300 nan 0.000 0.503 156 A N 1.432 123.501 122.820 -1.253 0.000 1.908 156 A HA -0.248 4.073 4.320 0.000 0.000 0.218 156 A C 2.085 179.435 177.584 -0.390 0.000 1.181 156 A CA 2.385 53.915 52.037 -0.845 0.000 0.627 156 A CB -0.506 18.334 19.000 -0.267 0.000 0.818 156 A HN 0.637 nan 8.150 nan 0.000 0.445 157 D N -0.707 119.542 120.400 -0.253 0.000 2.077 157 D HA -0.114 4.527 4.640 0.000 0.000 0.196 157 D C 1.754 177.973 176.300 -0.135 0.000 0.986 157 D CA 1.578 55.504 54.000 -0.124 0.000 0.829 157 D CB -0.205 40.560 40.800 -0.059 0.000 0.983 157 D HN 0.403 nan 8.370 nan 0.000 0.453 158 E N 0.051 120.150 120.200 -0.169 0.000 2.418 158 E HA 0.047 4.398 4.350 0.000 0.000 0.197 158 E C 0.153 176.642 176.600 -0.185 0.000 1.026 158 E CA 0.265 56.537 56.400 -0.213 0.000 0.862 158 E CB -0.049 29.404 29.700 -0.412 0.000 0.799 158 E HN 0.251 nan 8.360 nan 0.000 0.518 159 K N -0.542 119.693 120.400 -0.275 0.000 3.162 159 K HA -0.145 4.175 4.320 0.000 0.000 0.268 159 K C -1.310 175.359 176.600 0.116 0.000 1.062 159 K CA 0.140 56.377 56.287 -0.083 0.000 0.769 159 K CB -1.611 30.961 32.500 0.120 0.000 1.274 159 K HN -0.042 nan 8.250 nan 0.000 0.478 160 V N 1.703 121.586 119.914 -0.052 0.000 2.378 160 V HA 0.381 4.501 4.120 0.000 0.000 0.288 160 V C -0.331 175.972 176.094 0.348 0.000 1.016 160 V CA -0.817 61.525 62.300 0.070 0.000 0.840 160 V CB 1.410 32.987 31.823 -0.410 0.000 0.994 160 V HN 0.232 nan 8.190 nan 0.000 0.431 161 L N 7.094 128.565 121.223 0.414 0.000 2.287 161 L HA 0.640 4.981 4.340 0.000 0.000 0.287 161 L C -0.465 176.505 176.870 0.167 0.000 1.022 161 L CA 0.125 55.208 54.840 0.405 0.000 0.814 161 L CB 1.241 43.483 42.059 0.306 0.000 1.217 161 L HN 0.559 nan 8.230 nan 0.000 0.420 162 I N 4.666 125.306 120.570 0.117 0.000 2.337 162 I HA 0.228 4.398 4.170 0.000 0.000 0.285 162 I C 0.635 176.840 176.117 0.147 0.000 1.041 162 I CA -0.022 61.269 61.300 -0.016 0.000 1.199 162 I CB 1.103 38.991 38.000 -0.187 0.000 1.370 162 I HN 0.776 nan 8.210 nan 0.000 0.470 163 S N 3.476 119.292 115.700 0.193 0.000 2.572 163 S HA 0.129 4.599 4.470 0.000 0.000 0.228 163 S C 0.652 175.390 174.600 0.231 0.000 0.963 163 S CA -0.226 58.122 58.200 0.247 0.000 0.939 163 S CB -0.699 62.716 63.200 0.358 0.000 0.804 163 S HN 0.909 nan 8.310 nan 0.000 0.480 164 N N 2.409 121.273 118.700 0.273 0.000 1.149 164 N HA -0.351 4.389 4.740 0.000 0.000 0.118 164 N C -0.021 175.641 175.510 0.253 0.000 0.756 164 N CA 1.781 55.015 53.050 0.306 0.000 0.861 164 N CB -1.646 36.967 38.487 0.210 0.000 1.099 164 N HN 0.102 nan 8.380 nan 0.000 0.597 165 D N -0.108 120.440 120.400 0.246 0.000 2.264 165 D HA 0.069 4.710 4.640 0.000 0.000 0.208 165 D C 0.396 176.903 176.300 0.345 0.000 0.966 165 D CA 0.913 55.139 54.000 0.378 0.000 0.864 165 D CB -0.452 40.696 40.800 0.581 0.000 0.933 165 D HN 0.451 nan 8.370 nan 0.000 0.499 166 I N 0.740 121.439 120.570 0.216 0.000 2.683 166 I HA -0.140 4.030 4.170 0.000 0.000 0.286 166 I C 0.488 176.619 176.117 0.023 0.000 1.175 166 I CA -0.004 61.326 61.300 0.049 0.000 1.429 166 I CB -0.019 37.883 38.000 -0.163 0.000 1.371 166 I HN -0.049 nan 8.210 nan 0.000 0.569 167 F N 2.593 122.632 119.950 0.148 0.000 2.699 167 F HA -0.167 4.360 4.527 0.000 0.000 0.343 167 F C 1.417 177.371 175.800 0.256 0.000 0.633 167 F CA 0.716 58.727 58.000 0.018 0.000 1.365 167 F CB -2.213 36.704 39.000 -0.139 0.000 1.795 167 F HN 0.639 nan 8.300 nan 0.000 0.304 168 G N 0.122 109.056 108.800 0.223 0.000 2.614 168 G HA2 0.429 4.390 3.960 0.000 0.000 0.239 168 G HA3 0.429 4.390 3.960 0.000 0.000 0.239 168 G C -0.249 174.449 174.900 -0.336 0.000 1.240 168 G CA 0.059 45.065 45.100 -0.157 0.000 0.842 168 G HN 0.271 nan 8.290 nan 0.000 0.584 169 Q N -0.583 119.040 119.800 -0.296 0.000 2.340 169 Q HA 0.269 4.610 4.340 0.000 0.000 0.276 169 Q C -1.026 174.819 176.000 -0.257 0.000 1.048 169 Q CA -0.665 55.019 55.803 -0.199 0.000 0.832 169 Q CB 1.189 29.933 28.738 0.011 0.000 1.373 169 Q HN 0.564 nan 8.270 nan 0.000 0.409 170 N N 1.702 120.247 118.700 -0.258 0.000 2.663 170 N HA 0.391 5.131 4.740 0.000 0.000 0.250 170 N C -0.955 174.410 175.510 -0.241 0.000 1.129 170 N CA 0.020 52.859 53.050 -0.351 0.000 0.995 170 N CB 0.310 38.484 38.487 -0.523 0.000 1.324 170 N HN 0.429 nan 8.380 nan 0.000 0.512 171 I N 1.472 121.906 120.570 -0.227 0.000 2.468 171 I HA 0.398 4.568 4.170 0.000 0.000 0.285 171 I C -0.446 175.507 176.117 -0.273 0.000 1.039 171 I CA -0.919 60.260 61.300 -0.202 0.000 1.074 171 I CB 1.754 39.656 38.000 -0.163 0.000 1.228 171 I HN 0.284 nan 8.210 nan 0.000 0.436 172 A N 5.502 128.142 122.820 -0.301 0.000 2.260 172 A HA 0.942 5.262 4.320 0.000 0.000 0.308 172 A C -0.198 177.056 177.584 -0.549 0.000 1.254 172 A CA -0.157 51.558 52.037 -0.536 0.000 0.874 172 A CB 0.846 19.496 19.000 -0.583 0.000 1.153 172 A HN 0.911 nan 8.150 nan 0.000 0.527 173 A N 1.236 123.654 122.820 -0.670 0.000 2.566 173 A HA 0.620 4.940 4.320 0.000 0.000 0.290 173 A C 0.739 178.231 177.584 -0.153 0.000 1.071 173 A CA 0.198 52.069 52.037 -0.278 0.000 0.658 173 A CB -0.200 18.744 19.000 -0.094 0.000 1.285 173 A HN 1.367 nan 8.150 nan 0.000 0.427 174 S N -0.293 115.500 115.700 0.154 0.000 2.428 174 S HA -0.000 4.470 4.470 0.000 0.000 0.230 174 S C 0.408 175.025 174.600 0.029 0.000 1.014 174 S CA 1.253 59.539 58.200 0.144 0.000 0.957 174 S CB -0.358 62.952 63.200 0.183 0.000 0.784 174 S HN 0.658 nan 8.310 nan 0.000 0.499 175 E N 1.548 121.750 120.200 0.003 0.000 2.290 175 E HA 0.287 4.638 4.350 0.000 0.000 0.277 175 E C 0.694 177.236 176.600 -0.096 0.000 1.035 175 E CA -0.165 56.232 56.400 -0.005 0.000 0.873 175 E CB 0.431 30.132 29.700 0.002 0.000 1.029 175 E HN 0.057 nan 8.360 nan 0.000 0.419 176 R N 2.181 122.596 120.500 -0.141 0.000 2.437 176 R HA 0.250 4.590 4.340 0.000 0.000 0.257 176 R C -0.456 175.482 176.300 -0.603 0.000 0.927 176 R CA -0.108 55.748 56.100 -0.407 0.000 1.078 176 R CB 0.070 30.047 30.300 -0.538 0.000 1.161 176 R HN 0.377 nan 8.270 nan 0.000 0.529 177 F N 0.088 119.992 119.950 -0.077 0.000 2.546 177 F HA 0.189 4.716 4.527 0.000 0.000 0.320 177 F C 1.776 177.488 175.800 -0.145 0.000 1.076 177 F CA -0.770 57.178 58.000 -0.086 0.000 0.928 177 F CB 1.725 40.709 39.000 -0.027 0.000 1.189 177 F HN -0.147 nan 8.300 nan 0.000 0.465 178 S N -0.302 115.374 115.700 -0.039 0.000 2.387 178 S HA -0.274 4.196 4.470 0.000 0.000 0.230 178 S C 1.145 175.706 174.600 -0.065 0.000 1.035 178 S CA 1.854 59.957 58.200 -0.162 0.000 1.014 178 S CB -0.837 62.217 63.200 -0.243 0.000 0.836 178 S HN 0.790 nan 8.310 nan 0.000 0.466 179 D N 0.902 121.299 120.400 -0.006 0.000 2.363 179 D HA -0.042 4.599 4.640 0.000 0.000 0.226 179 D C 1.639 177.922 176.300 -0.028 0.000 1.020 179 D CA 0.400 54.376 54.000 -0.040 0.000 0.892 179 D CB -0.455 40.316 40.800 -0.049 0.000 0.900 179 D HN 0.587 nan 8.370 nan 0.000 0.531 180 Q N -0.507 119.298 119.800 0.008 0.000 2.360 180 Q HA 0.189 4.530 4.340 0.000 0.000 0.202 180 Q C -0.335 175.651 176.000 -0.024 0.000 0.915 180 Q CA -0.066 55.742 55.803 0.008 0.000 0.943 180 Q CB 0.796 29.570 28.738 0.061 0.000 1.064 180 Q HN 0.268 nan 8.270 nan 0.000 0.511 181 I N 1.432 121.967 120.570 -0.058 0.000 2.474 181 I HA 0.337 4.507 4.170 0.000 0.000 0.294 181 I C -2.360 173.673 176.117 -0.140 0.000 1.005 181 I CA -3.529 57.716 61.300 -0.092 0.000 1.113 181 I CB 1.395 39.332 38.000 -0.105 0.000 1.289 181 I HN -0.163 nan 8.210 nan 0.000 0.436 182 P HA 0.104 nan 4.420 nan 0.000 0.268 182 P C 1.175 178.238 177.300 -0.395 0.000 1.204 182 P CA -0.262 62.642 63.100 -0.326 0.000 0.768 182 P CB 0.475 31.848 31.700 -0.545 0.000 0.842 183 V N 2.773 122.526 119.914 -0.269 0.000 2.282 183 V HA -0.333 3.787 4.120 0.000 0.000 0.249 183 V C 2.293 178.348 176.094 -0.065 0.000 1.057 183 V CA 2.252 64.451 62.300 -0.169 0.000 1.032 183 V CB -1.985 29.769 31.823 -0.114 0.000 0.645 183 V HN 0.704 nan 8.190 nan 0.000 0.447 184 H N 0.512 119.616 119.070 0.057 0.000 2.387 184 H HA -0.128 4.428 4.556 0.000 0.000 0.299 184 H C 2.191 177.572 175.328 0.088 0.000 1.099 184 H CA 1.939 58.038 56.048 0.084 0.000 1.315 184 H CB -1.265 28.532 29.762 0.058 0.000 1.380 184 H HN 0.434 nan 8.280 nan 0.000 0.513 185 T N 2.181 116.589 114.554 -0.242 0.000 2.701 185 T HA -0.094 4.256 4.350 0.000 0.000 0.263 185 T C 2.285 176.992 174.700 0.011 0.000 1.040 185 T CA 1.110 63.174 62.100 -0.060 0.000 1.147 185 T CB -0.455 68.331 68.868 -0.138 0.000 0.865 185 T HN 0.129 nan 8.240 nan 0.000 0.426 186 L N 1.490 122.709 121.223 -0.008 0.000 2.013 186 L HA -0.127 4.213 4.340 0.000 0.000 0.212 186 L C 2.488 179.504 176.870 0.242 0.000 1.073 186 L CA 1.929 56.824 54.840 0.092 0.000 0.753 186 L CB -0.551 41.565 42.059 0.093 0.000 0.890 186 L HN 0.169 nan 8.230 nan 0.000 0.432 187 E N -0.445 119.936 120.200 0.303 0.000 2.047 187 E HA -0.248 4.103 4.350 0.000 0.000 0.191 187 E C 2.407 179.172 176.600 0.274 0.000 0.987 187 E CA 0.953 57.591 56.400 0.396 0.000 0.799 187 E CB -0.213 29.747 29.700 0.435 0.000 0.752 187 E HN 0.443 nan 8.360 nan 0.000 0.449 188 R N 0.244 120.860 120.500 0.193 0.000 2.096 188 R HA -0.109 4.231 4.340 0.000 0.000 0.235 188 R C 2.124 178.481 176.300 0.096 0.000 1.127 188 R CA 1.263 57.438 56.100 0.125 0.000 0.968 188 R CB -0.266 30.096 30.300 0.103 0.000 0.861 188 R HN 0.137 nan 8.270 nan 0.000 0.440 189 A N 0.659 123.542 122.820 0.106 0.000 1.969 189 A HA -0.139 4.181 4.320 0.000 0.000 0.218 189 A C 2.209 179.884 177.584 0.151 0.000 1.169 189 A CA 1.335 53.421 52.037 0.081 0.000 0.635 189 A CB -0.314 18.709 19.000 0.040 0.000 0.810 189 A HN 0.320 nan 8.150 nan 0.000 0.445 190 M N -1.343 118.401 119.600 0.240 0.000 2.156 190 M HA -0.092 4.388 4.480 0.000 0.000 0.264 190 M C 2.373 178.776 176.300 0.171 0.000 1.067 190 M CA 1.850 57.369 55.300 0.366 0.000 1.131 190 M CB -0.273 32.673 32.600 0.576 0.000 1.368 190 M HN 0.511 nan 8.290 nan 0.000 0.416 191 R N 0.924 121.372 120.500 -0.087 0.000 2.075 191 R HA -0.141 4.200 4.340 0.000 0.000 0.232 191 R C 1.783 177.965 176.300 -0.197 0.000 1.126 191 R CA 1.634 57.409 56.100 -0.542 0.000 0.963 191 R CB -0.145 29.904 30.300 -0.419 0.000 0.858 191 R HN 0.408 nan 8.270 nan 0.000 0.435 192 E N -0.519 119.654 120.200 -0.044 0.000 2.085 192 E HA -0.261 4.089 4.350 0.000 0.000 0.194 192 E C 1.751 178.359 176.600 0.013 0.000 0.994 192 E CA 1.515 57.907 56.400 -0.013 0.000 0.801 192 E CB -0.275 29.421 29.700 -0.007 0.000 0.743 192 E HN 0.419 nan 8.360 nan 0.000 0.453 193 Y N 0.235 120.515 120.300 -0.034 0.000 2.163 193 Y HA -0.303 4.247 4.550 0.000 0.000 0.288 193 Y C 2.226 178.149 175.900 0.038 0.000 1.136 193 Y CA 1.737 59.837 58.100 0.000 0.000 1.147 193 Y CB -0.453 38.044 38.460 0.061 0.000 0.987 193 Y HN 0.044 nan 8.280 nan 0.000 0.509 194 Y N 0.170 120.438 120.300 -0.053 0.000 2.114 194 Y HA -0.250 4.301 4.550 0.000 0.000 0.284 194 Y C 2.532 178.300 175.900 -0.220 0.000 1.143 194 Y CA 2.003 59.985 58.100 -0.196 0.000 1.135 194 Y CB -0.848 37.386 38.460 -0.377 0.000 0.980 194 Y HN 0.171 nan 8.280 nan 0.000 0.499 195 A N 0.170 122.969 122.820 -0.035 0.000 1.940 195 A HA -0.223 4.097 4.320 0.000 0.000 0.219 195 A C 1.875 179.401 177.584 -0.097 0.000 1.176 195 A CA 1.985 53.995 52.037 -0.045 0.000 0.631 195 A CB -0.644 18.341 19.000 -0.025 0.000 0.814 195 A HN 0.633 nan 8.150 nan 0.000 0.446 196 N N -1.610 117.045 118.700 -0.075 0.000 2.336 196 N HA 0.195 4.935 4.740 0.000 0.000 0.189 196 N C 0.924 176.438 175.510 0.006 0.000 1.113 196 N CA 0.925 54.002 53.050 0.045 0.000 0.858 196 N CB 0.764 39.367 38.487 0.194 0.000 0.970 196 N HN 0.667 nan 8.380 nan 0.000 0.471 197 I N -2.087 118.342 120.570 -0.235 0.000 5.007 197 I HA 0.022 4.192 4.170 0.000 0.000 0.323 197 I C 0.958 176.899 176.117 -0.293 0.000 1.195 197 I CA 0.232 61.351 61.300 -0.300 0.000 1.407 197 I CB 0.342 38.080 38.000 -0.437 0.000 1.544 197 I HN -0.289 nan 8.210 nan 0.000 0.505 198 V N 1.320 120.958 119.914 -0.459 0.000 3.052 198 V HA -0.004 4.117 4.120 0.000 0.000 0.254 198 V C 1.968 177.720 176.094 -0.571 0.000 1.100 198 V CA 1.584 63.609 62.300 -0.457 0.000 1.112 198 V CB -0.924 30.454 31.823 -0.741 0.000 0.738 198 V HN 0.427 nan 8.190 nan 0.000 0.469 199 N N 1.302 119.596 118.700 -0.677 0.000 2.069 199 N HA -0.161 4.579 4.740 0.000 0.000 0.196 199 N C -0.567 174.771 175.510 -0.286 0.000 1.024 199 N CA 2.266 55.080 53.050 -0.393 0.000 0.869 199 N CB -0.767 37.591 38.487 -0.215 0.000 1.035 199 N HN 0.365 nan 8.380 nan 0.000 0.434 200 P HA -0.106 nan 4.420 nan 0.000 0.228 200 P C -0.457 176.459 177.300 -0.640 0.000 1.151 200 P CA 1.179 63.944 63.100 -0.557 0.000 0.770 200 P CB -0.165 31.074 31.700 -0.767 0.000 0.786 201 Y N -1.001 119.266 120.300 -0.055 0.000 2.801 201 Y HA 0.533 5.083 4.550 0.001 0.000 0.318 201 Y C 2.077 177.986 175.900 0.016 0.000 1.073 201 Y CA -0.624 57.468 58.100 -0.013 0.000 1.360 201 Y CB -0.950 37.510 38.460 -0.001 0.000 1.220 201 Y HN -0.076 nan 8.280 nan 0.000 0.536 202 A N 1.107 123.982 122.820 0.091 0.000 1.873 202 A HA -0.161 4.159 4.320 0.000 0.000 0.218 202 A C -0.181 177.490 177.584 0.143 0.000 1.193 202 A CA 1.686 53.822 52.037 0.165 0.000 0.629 202 A CB -1.484 17.599 19.000 0.137 0.000 0.826 202 A HN 0.315 nan 8.150 nan 0.000 0.447 203 P HA -0.172 nan 4.420 nan 0.000 0.215 203 P C 1.216 178.573 177.300 0.095 0.000 1.157 203 P CA 1.666 64.818 63.100 0.087 0.000 0.874 203 P CB -0.153 31.591 31.700 0.072 0.000 0.790 204 Q N -1.394 118.478 119.800 0.121 0.000 2.224 204 Q HA -0.084 4.256 4.340 0.000 0.000 0.203 204 Q C 2.077 178.143 176.000 0.110 0.000 0.970 204 Q CA 1.613 57.477 55.803 0.101 0.000 0.865 204 Q CB -1.538 27.262 28.738 0.103 0.000 0.922 204 Q HN 0.242 nan 8.270 nan 0.000 0.445 205 T N 0.625 115.272 114.554 0.156 0.000 2.674 205 T HA -0.122 4.229 4.350 0.000 0.000 0.265 205 T C 1.709 176.492 174.700 0.139 0.000 1.039 205 T CA 1.085 63.299 62.100 0.190 0.000 1.150 205 T CB -0.282 68.762 68.868 0.294 0.000 0.864 205 T HN 0.166 nan 8.240 nan 0.000 0.427 206 L N 0.408 121.696 121.223 0.108 0.000 1.994 206 L HA -0.086 4.254 4.340 0.000 0.000 0.208 206 L C 2.661 179.557 176.870 0.043 0.000 1.071 206 L CA 1.388 56.268 54.840 0.067 0.000 0.745 206 L CB -0.418 41.671 42.059 0.050 0.000 0.892 206 L HN 0.162 nan 8.230 nan 0.000 0.431 207 K N 0.282 120.705 120.400 0.038 0.000 2.063 207 K HA -0.180 4.140 4.320 0.000 0.000 0.208 207 K C 2.044 178.648 176.600 0.007 0.000 1.048 207 K CA 1.476 57.772 56.287 0.015 0.000 0.928 207 K CB -0.228 32.279 32.500 0.012 0.000 0.713 207 K HN 0.269 nan 8.250 nan 0.000 0.442 208 A N 0.675 123.511 122.820 0.028 0.000 1.902 208 A HA -0.132 4.189 4.320 0.000 0.000 0.217 208 A C 2.197 179.786 177.584 0.009 0.000 1.181 208 A CA 1.710 53.761 52.037 0.023 0.000 0.623 208 A CB -0.626 18.405 19.000 0.052 0.000 0.818 208 A HN 0.368 nan 8.150 nan 0.000 0.443 209 I N 0.103 120.692 120.570 0.033 0.000 2.252 209 I HA -0.272 3.899 4.170 0.000 0.000 0.245 209 I C 2.579 178.676 176.117 -0.033 0.000 1.102 209 I CA 1.734 63.047 61.300 0.020 0.000 1.385 209 I CB -0.392 37.644 38.000 0.060 0.000 1.064 209 I HN 0.623 nan 8.210 nan 0.000 0.414 210 E N 0.688 120.872 120.200 -0.025 0.000 2.051 210 E HA -0.253 4.098 4.350 0.000 0.000 0.192 210 E C 1.994 178.551 176.600 -0.071 0.000 0.991 210 E CA 2.027 58.400 56.400 -0.044 0.000 0.799 210 E CB -1.013 28.670 29.700 -0.028 0.000 0.748 210 E HN 0.456 nan 8.360 nan 0.000 0.449 211 T N -0.578 113.932 114.554 -0.073 0.000 2.951 211 T HA 0.005 4.355 4.350 0.000 0.000 0.268 211 T C 1.856 176.442 174.700 -0.191 0.000 1.073 211 T CA 0.876 62.916 62.100 -0.101 0.000 1.134 211 T CB -0.418 68.404 68.868 -0.077 0.000 0.884 211 T HN 0.201 nan 8.240 nan 0.000 0.479 212 L N 0.798 121.893 121.223 -0.215 0.000 2.093 212 L HA -0.007 4.333 4.340 0.000 0.000 0.208 212 L C 2.902 179.584 176.870 -0.312 0.000 1.085 212 L CA 0.873 55.495 54.840 -0.362 0.000 0.755 212 L CB -0.648 41.228 42.059 -0.305 0.000 0.904 212 L HN 0.207 nan 8.230 nan 0.000 0.435 213 V N 0.248 120.042 119.914 -0.200 0.000 2.427 213 V HA -0.145 3.975 4.120 0.000 0.000 0.248 213 V C 2.698 178.714 176.094 -0.131 0.000 1.051 213 V CA 1.724 63.928 62.300 -0.160 0.000 1.048 213 V CB -1.385 30.372 31.823 -0.109 0.000 0.666 213 V HN 0.539 nan 8.190 nan 0.000 0.456 214 G N 0.200 108.929 108.800 -0.119 0.000 2.491 214 G HA2 -0.167 3.794 3.960 0.000 0.000 0.218 214 G HA3 -0.167 3.794 3.960 0.000 0.000 0.218 214 G C 1.011 175.857 174.900 -0.090 0.000 1.180 214 G CA 0.998 46.047 45.100 -0.086 0.000 0.774 214 G HN 0.714 nan 8.290 nan 0.000 0.562 215 A N -0.377 122.351 122.820 -0.154 0.000 2.261 215 A HA 0.538 4.858 4.320 0.000 0.000 0.275 215 A C 1.478 178.994 177.584 -0.113 0.000 1.246 215 A CA 0.516 52.473 52.037 -0.133 0.000 0.810 215 A CB -0.126 18.714 19.000 -0.266 0.000 1.168 215 A HN 0.884 nan 8.150 nan 0.000 0.506 216 G N -0.727 108.057 108.800 -0.025 0.000 3.882 216 G HA2 0.443 4.403 3.960 0.000 0.000 0.283 216 G HA3 0.443 4.403 3.960 0.000 0.000 0.283 216 G C -0.310 174.545 174.900 -0.075 0.000 1.283 216 G CA -0.108 44.994 45.100 0.002 0.000 1.402 216 G HN 0.500 nan 8.290 nan 0.000 0.618 217 V N 1.308 120.998 119.914 -0.373 0.000 2.370 217 V HA 0.525 4.646 4.120 0.000 0.000 0.257 217 V C 0.482 176.316 176.094 -0.435 0.000 1.064 217 V CA -0.197 61.625 62.300 -0.798 0.000 0.975 217 V CB 0.580 31.744 31.823 -1.098 0.000 1.067 217 V HN 0.486 nan 8.190 nan 0.000 0.485 218 A N 7.421 130.110 122.820 -0.219 0.000 2.893 218 A HA 0.757 5.077 4.320 0.000 0.000 0.333 218 A C -2.638 174.990 177.584 0.073 0.000 1.152 218 A CA -1.393 50.596 52.037 -0.080 0.000 0.782 218 A CB 0.584 19.570 19.000 -0.023 0.000 1.108 218 A HN 0.614 nan 8.150 nan 0.000 0.469 219 P HA 0.237 nan 4.420 nan 0.000 0.272 219 P C 0.463 177.769 177.300 0.010 0.000 1.230 219 P CA 0.002 63.206 63.100 0.173 0.000 0.788 219 P CB 1.025 32.780 31.700 0.092 0.000 0.949 220 E N -0.277 119.904 120.200 -0.031 0.000 2.447 220 E HA 0.135 4.485 4.350 0.000 0.000 0.204 220 E C -0.451 175.766 176.600 -0.638 0.000 0.977 220 E CA 0.387 56.599 56.400 -0.313 0.000 0.950 220 E CB 0.226 29.716 29.700 -0.348 0.000 0.975 220 E HN 0.374 nan 8.360 nan 0.000 0.496 221 F N 0.712 120.666 119.950 0.008 0.000 2.536 221 F HA 0.437 4.965 4.527 0.000 0.000 0.322 221 F C -0.362 175.459 175.800 0.034 0.000 1.144 221 F CA -0.616 57.392 58.000 0.013 0.000 0.924 221 F CB 1.309 40.266 39.000 -0.072 0.000 1.181 221 F HN -0.229 nan 8.300 nan 0.000 0.438 222 I N 3.216 123.918 120.570 0.221 0.000 2.389 222 I HA 0.356 4.526 4.170 0.000 0.000 0.288 222 I C -0.986 175.262 176.117 0.218 0.000 0.999 222 I CA -0.396 60.994 61.300 0.151 0.000 1.129 222 I CB 1.446 39.408 38.000 -0.063 0.000 1.288 222 I HN 0.532 nan 8.210 nan 0.000 0.444 223 C N 8.069 127.420 119.300 0.085 0.000 2.317 223 C HA 0.415 4.876 4.460 0.000 0.000 0.306 223 C C -2.075 172.951 174.990 0.060 0.000 1.087 223 C CA -1.429 57.555 59.018 -0.056 0.000 1.529 223 C CB -0.135 27.192 27.740 -0.688 0.000 1.880 223 C HN 0.467 nan 8.230 nan 0.000 0.417 224 P HA 0.255 nan 4.420 nan 0.000 0.278 224 P C 0.104 177.542 177.300 0.230 0.000 1.258 224 P CA 0.025 63.272 63.100 0.245 0.000 0.811 224 P CB 1.271 33.120 31.700 0.248 0.000 1.063 225 D N -1.124 119.348 120.400 0.119 0.000 2.219 225 D HA -0.077 4.563 4.640 0.000 0.000 0.205 225 D C 0.282 176.372 176.300 -0.350 0.000 0.970 225 D CA 1.686 55.633 54.000 -0.087 0.000 0.851 225 D CB -0.065 40.603 40.800 -0.220 0.000 0.943 225 D HN 0.446 nan 8.370 nan 0.000 0.488 226 H N -1.262 117.839 119.070 0.050 0.000 2.667 226 H HA 0.527 5.083 4.556 0.000 0.000 0.353 226 H C 1.102 176.327 175.328 -0.171 0.000 1.072 226 H CA -0.076 55.904 56.048 -0.113 0.000 1.214 226 H CB 1.736 31.401 29.762 -0.162 0.000 1.600 226 H HN 0.126 nan 8.280 nan 0.000 0.527 227 G N 0.980 109.714 108.800 -0.109 0.000 2.587 227 G HA2 -0.168 3.792 3.960 0.000 0.000 0.212 227 G HA3 -0.168 3.792 3.960 0.000 0.000 0.212 227 G C -0.247 174.534 174.900 -0.198 0.000 1.327 227 G CA -0.360 44.637 45.100 -0.172 0.000 0.898 227 G HN 0.791 nan 8.290 nan 0.000 0.551 228 V N -1.250 118.512 119.914 -0.253 0.000 3.083 228 V HA 0.757 4.877 4.120 0.000 0.000 0.306 228 V C 1.160 177.062 176.094 -0.320 0.000 1.077 228 V CA -0.728 61.386 62.300 -0.311 0.000 1.073 228 V CB 1.237 32.868 31.823 -0.319 0.000 1.081 228 V HN 0.875 nan 8.190 nan 0.000 0.474 229 I N 1.824 122.223 120.570 -0.284 0.000 2.428 229 I HA 0.298 4.468 4.170 0.000 0.000 0.289 229 I C -0.383 175.713 176.117 -0.034 0.000 1.019 229 I CA -0.001 61.254 61.300 -0.075 0.000 1.351 229 I CB 0.816 38.829 38.000 0.022 0.000 1.412 229 I HN 0.528 nan 8.210 nan 0.000 0.513 230 F N 6.036 126.066 119.950 0.132 0.000 2.438 230 F HA 0.300 4.827 4.527 0.000 0.000 0.360 230 F C 0.754 176.601 175.800 0.079 0.000 1.118 230 F CA -0.147 57.899 58.000 0.078 0.000 1.164 230 F CB 0.256 39.245 39.000 -0.019 0.000 1.131 230 F HN 0.337 nan 8.300 nan 0.000 0.527 231 R N 3.249 123.863 120.500 0.190 0.000 2.288 231 R HA 0.627 4.968 4.340 0.000 0.000 0.326 231 R C -0.472 175.700 176.300 -0.213 0.000 0.959 231 R CA -0.293 55.783 56.100 -0.040 0.000 0.834 231 R CB 0.867 31.235 30.300 0.112 0.000 1.157 231 R HN 0.871 nan 8.270 nan 0.000 0.470 232 G N 1.941 110.480 108.800 -0.436 0.000 2.841 232 G HA2 -0.043 3.917 3.960 0.000 0.000 0.684 232 G HA3 -0.043 3.917 3.960 0.000 0.000 0.684 232 G C 0.222 174.992 174.900 -0.217 0.000 1.273 232 G CA -0.340 44.578 45.100 -0.304 0.000 0.811 232 G HN 0.658 nan 8.290 nan 0.000 0.631 233 A N 1.039 123.745 122.820 -0.190 0.000 1.972 233 A HA 0.014 4.334 4.320 0.000 0.000 0.219 233 A C 2.193 179.719 177.584 -0.097 0.000 1.169 233 A CA 2.538 54.495 52.037 -0.133 0.000 0.635 233 A CB -0.397 18.541 19.000 -0.103 0.000 0.810 233 A HN 1.176 nan 8.150 nan 0.000 0.446 234 D N -0.646 119.705 120.400 -0.082 0.000 2.103 234 D HA -0.190 4.450 4.640 0.000 0.000 0.199 234 D C 1.735 178.029 176.300 -0.010 0.000 0.978 234 D CA 1.228 55.200 54.000 -0.046 0.000 0.829 234 D CB -0.717 40.054 40.800 -0.048 0.000 0.981 234 D HN 0.409 nan 8.370 nan 0.000 0.464 235 Q N 0.341 120.132 119.800 -0.015 0.000 2.050 235 Q HA -0.087 4.254 4.340 0.000 0.000 0.202 235 Q C 2.710 178.732 176.000 0.037 0.000 0.980 235 Q CA 1.272 57.122 55.803 0.079 0.000 0.840 235 Q CB -0.921 27.892 28.738 0.126 0.000 0.898 235 Q HN 0.420 nan 8.270 nan 0.000 0.424 236 C N 0.347 119.595 119.300 -0.086 0.000 2.410 236 C HA -0.093 4.367 4.460 0.000 0.000 0.281 236 C C 2.797 177.603 174.990 -0.306 0.000 1.318 236 C CA 1.093 59.946 59.018 -0.274 0.000 1.776 236 C CB -1.163 26.442 27.740 -0.224 0.000 1.942 236 C HN 0.537 nan 8.230 nan 0.000 0.508 237 T N 0.731 115.190 114.554 -0.158 0.000 2.812 237 T HA -0.091 4.259 4.350 0.000 0.000 0.264 237 T C 1.447 176.073 174.700 -0.123 0.000 1.042 237 T CA 1.168 63.185 62.100 -0.138 0.000 1.140 237 T CB -0.398 68.423 68.868 -0.078 0.000 0.870 237 T HN 0.519 nan 8.240 nan 0.000 0.445 238 F N 2.737 122.573 119.950 -0.190 0.000 2.045 238 F HA -0.250 4.277 4.527 0.000 0.000 0.297 238 F C 2.470 178.119 175.800 -0.252 0.000 1.114 238 F CA 1.580 59.482 58.000 -0.163 0.000 1.207 238 F CB -0.941 38.008 39.000 -0.086 0.000 0.964 238 F HN 0.159 nan 8.300 nan 0.000 0.486 239 A N -0.231 122.317 122.820 -0.453 0.000 1.892 239 A HA -0.211 4.109 4.320 0.000 0.000 0.218 239 A C 2.311 179.589 177.584 -0.511 0.000 1.188 239 A CA 2.531 54.110 52.037 -0.762 0.000 0.631 239 A CB -1.479 16.627 19.000 -1.490 0.000 0.822 239 A HN 0.353 nan 8.150 nan 0.000 0.447 240 V N -0.636 119.004 119.914 -0.458 0.000 2.591 240 V HA -0.234 3.886 4.120 0.000 0.000 0.249 240 V C 2.577 178.586 176.094 -0.142 0.000 1.053 240 V CA 1.938 64.115 62.300 -0.205 0.000 1.068 240 V CB -0.749 30.947 31.823 -0.212 0.000 0.689 240 V HN 0.623 nan 8.190 nan 0.000 0.462 241 Q N -0.214 119.446 119.800 -0.233 0.000 2.002 241 Q HA -0.226 4.115 4.340 0.000 0.000 0.204 241 Q C 2.493 178.300 176.000 -0.321 0.000 0.988 241 Q CA 1.597 57.261 55.803 -0.231 0.000 0.843 241 Q CB -0.159 28.443 28.738 -0.228 0.000 0.908 241 Q HN 0.416 nan 8.270 nan 0.000 0.420 242 K N -0.050 120.051 120.400 -0.500 0.000 2.074 242 K HA -0.197 4.123 4.320 0.000 0.000 0.209 242 K C 2.034 178.065 176.600 -0.948 0.000 1.048 242 K CA 1.394 57.183 56.287 -0.830 0.000 0.926 242 K CB -0.496 31.469 32.500 -0.892 0.000 0.713 242 K HN 0.287 nan 8.250 nan 0.000 0.444 243 Y N 1.196 121.161 120.300 -0.558 0.000 2.128 243 Y HA -0.211 4.339 4.550 0.001 0.000 0.284 243 Y C 2.497 178.192 175.900 -0.342 0.000 1.154 243 Y CA 0.684 58.575 58.100 -0.347 0.000 1.149 243 Y CB -0.763 37.708 38.460 0.018 0.000 0.976 243 Y HN -0.228 nan 8.280 nan 0.000 0.505 244 V N 0.105 119.958 119.914 -0.101 0.000 2.287 244 V HA -0.345 3.775 4.120 0.000 0.000 0.248 244 V C 2.318 178.306 176.094 -0.176 0.000 1.053 244 V CA 2.307 64.543 62.300 -0.105 0.000 1.027 244 V CB -0.701 31.073 31.823 -0.082 0.000 0.646 244 V HN 0.445 nan 8.190 nan 0.000 0.447 245 E N -0.680 119.352 120.200 -0.280 0.000 2.051 245 E HA -0.250 4.100 4.350 0.000 0.000 0.192 245 E C 2.268 178.755 176.600 -0.189 0.000 0.991 245 E CA 1.772 58.027 56.400 -0.242 0.000 0.799 245 E CB -0.231 29.293 29.700 -0.294 0.000 0.748 245 E HN 0.666 nan 8.360 nan 0.000 0.449 246 Y N 0.391 120.486 120.300 -0.341 0.000 2.145 246 Y HA -0.096 4.455 4.550 0.000 0.000 0.286 246 Y C 2.486 178.160 175.900 -0.376 0.000 1.145 246 Y CA 0.888 58.686 58.100 -0.503 0.000 1.148 246 Y CB -1.270 36.509 38.460 -1.134 0.000 0.981 246 Y HN 0.178 nan 8.280 nan 0.000 0.507 247 A N -0.076 122.617 122.820 -0.212 0.000 2.019 247 A HA -0.200 4.121 4.320 0.000 0.000 0.219 247 A C 2.140 179.756 177.584 0.054 0.000 1.164 247 A CA 1.718 53.797 52.037 0.070 0.000 0.644 247 A CB -0.649 18.423 19.000 0.120 0.000 0.805 247 A HN 0.537 nan 8.150 nan 0.000 0.449 248 E N -1.044 119.155 120.200 -0.002 0.000 2.152 248 E HA -0.113 4.237 4.350 0.000 0.000 0.192 248 E C -0.035 176.573 176.600 0.015 0.000 0.983 248 E CA 0.561 56.963 56.400 0.003 0.000 0.818 248 E CB -0.071 29.616 29.700 -0.022 0.000 0.758 248 E HN 0.636 nan 8.360 nan 0.000 0.467 249 Q N 0.032 119.845 119.800 0.021 0.000 2.468 249 Q HA -0.204 4.136 4.340 0.000 0.000 0.289 249 Q C -0.710 175.294 176.000 0.005 0.000 1.299 249 Q CA 0.354 56.173 55.803 0.026 0.000 0.838 249 Q CB -1.318 27.443 28.738 0.039 0.000 1.195 249 Q HN 0.021 nan 8.270 nan 0.000 0.456 250 K N 1.250 121.649 120.400 -0.000 0.000 2.326 250 K HA 0.235 4.555 4.320 0.000 0.000 0.275 250 K C -2.182 174.411 176.600 -0.012 0.000 1.018 250 K CA -1.358 54.924 56.287 -0.008 0.000 0.962 250 K CB 0.540 33.034 32.500 -0.010 0.000 0.953 250 K HN -0.066 nan 8.250 nan 0.000 0.475 251 P HA 0.007 nan 4.420 nan 0.000 0.269 251 P C -0.805 176.484 177.300 -0.019 0.000 1.217 251 P CA -0.182 62.899 63.100 -0.030 0.000 0.783 251 P CB 0.770 32.450 31.700 -0.034 0.000 0.898 252 T N -2.439 112.101 114.554 -0.023 0.000 2.804 252 T HA 0.335 4.685 4.350 0.000 0.000 0.290 252 T C 0.353 175.040 174.700 -0.021 0.000 1.099 252 T CA -0.830 61.261 62.100 -0.014 0.000 1.011 252 T CB 0.709 69.574 68.868 -0.006 0.000 1.291 252 T HN 0.383 nan 8.240 nan 0.000 0.523 253 N N 0.267 118.960 118.700 -0.013 0.000 2.484 253 N HA 0.062 4.802 4.740 0.000 0.000 0.245 253 N C -0.220 175.273 175.510 -0.028 0.000 1.184 253 N CA -0.399 52.643 53.050 -0.013 0.000 0.884 253 N CB -0.181 38.308 38.487 0.003 0.000 1.182 253 N HN 0.645 nan 8.380 nan 0.000 0.493 254 K N 0.521 120.894 120.400 -0.046 0.000 2.244 254 K HA 0.383 4.703 4.320 0.000 0.000 0.260 254 K C -1.355 175.174 176.600 -0.120 0.000 0.951 254 K CA -0.636 55.615 56.287 -0.060 0.000 0.826 254 K CB 1.681 34.162 32.500 -0.031 0.000 1.108 254 K HN -0.097 nan 8.250 nan 0.000 0.433 255 V N 4.387 124.196 119.914 -0.175 0.000 2.448 255 V HA 0.321 4.442 4.120 0.000 0.000 0.295 255 V C -0.594 175.403 176.094 -0.162 0.000 1.025 255 V CA -0.910 61.212 62.300 -0.297 0.000 0.859 255 V CB 1.821 33.216 31.823 -0.713 0.000 0.988 255 V HN 0.511 nan 8.190 nan 0.000 0.431 256 V N 6.730 126.591 119.914 -0.087 0.000 2.357 256 V HA 0.495 4.616 4.120 0.000 0.000 0.284 256 V C -0.213 175.936 176.094 0.091 0.000 1.018 256 V CA -0.322 62.005 62.300 0.045 0.000 0.841 256 V CB 1.510 33.409 31.823 0.125 0.000 0.991 256 V HN 0.675 nan 8.190 nan 0.000 0.437 257 I N 6.843 127.493 120.570 0.133 0.000 2.339 257 I HA 0.538 4.709 4.170 0.000 0.000 0.290 257 I C -0.492 175.849 176.117 0.372 0.000 0.994 257 I CA -0.355 61.064 61.300 0.198 0.000 1.191 257 I CB 0.999 39.098 38.000 0.165 0.000 1.343 257 I HN 0.645 nan 8.210 nan 0.000 0.458 258 F N 6.934 127.062 119.950 0.296 0.000 2.563 258 F HA 0.853 5.380 4.527 0.001 0.000 0.316 258 F C -1.087 174.929 175.800 0.360 0.000 1.076 258 F CA -1.076 57.108 58.000 0.306 0.000 0.921 258 F CB 1.230 40.323 39.000 0.156 0.000 1.209 258 F HN 0.438 nan 8.300 nan 0.000 0.462 259 Y N -0.382 120.127 120.300 0.349 0.000 2.689 259 Y HA 0.783 5.333 4.550 0.000 0.000 0.333 259 Y C -2.265 173.823 175.900 0.313 0.000 1.208 259 Y CA -1.393 56.813 58.100 0.177 0.000 1.055 259 Y CB 1.252 39.787 38.460 0.125 0.000 1.304 259 Y HN 0.749 nan 8.280 nan 0.000 0.455 260 D N -0.036 120.397 120.400 0.055 0.000 2.559 260 D HA 0.688 5.328 4.640 0.000 0.000 0.250 260 D C -1.620 174.794 176.300 0.191 0.000 1.135 260 D CA -0.118 53.915 54.000 0.056 0.000 0.955 260 D CB 2.628 43.482 40.800 0.091 0.000 1.442 260 D HN 0.762 nan 8.370 nan 0.000 0.471 261 S N 0.397 116.204 115.700 0.178 0.000 2.543 261 S HA 0.373 4.843 4.470 0.000 0.000 0.274 261 S C 0.007 174.563 174.600 -0.072 0.000 1.149 261 S CA -0.406 57.847 58.200 0.088 0.000 0.866 261 S CB 1.118 64.416 63.200 0.163 0.000 1.111 261 S HN 0.449 nan 8.310 nan 0.000 0.457 262 M N 1.471 120.985 119.600 -0.145 0.000 2.718 262 M HA 0.312 4.793 4.480 0.000 0.000 0.259 262 M C 0.456 176.344 176.300 -0.687 0.000 1.240 262 M CA 0.744 55.833 55.300 -0.352 0.000 1.210 262 M CB 0.240 32.720 32.600 -0.200 0.000 1.281 262 M HN 0.695 nan 8.290 nan 0.000 0.515 263 W N -0.365 120.818 121.300 -0.194 0.000 2.818 263 W HA 0.270 4.930 4.660 0.000 0.000 0.403 263 W C 0.027 176.503 176.519 -0.072 0.000 0.991 263 W CA -0.216 57.043 57.345 -0.143 0.000 1.925 263 W CB 0.332 29.794 29.460 0.003 0.000 1.166 263 W HN 0.320 nan 8.180 nan 0.000 0.605 264 H N -2.110 117.063 119.070 0.171 0.000 3.428 264 H HA -0.200 4.356 4.556 0.000 0.000 0.204 264 H C 1.604 177.005 175.328 0.122 0.000 1.078 264 H CA 1.200 57.313 56.048 0.108 0.000 1.183 264 H CB -1.752 28.061 29.762 0.085 0.000 1.132 264 H HN 0.123 nan 8.280 nan 0.000 0.323 265 S N -0.241 115.588 115.700 0.215 0.000 2.371 265 S HA -0.079 4.391 4.470 0.000 0.000 0.224 265 S C 2.000 176.703 174.600 0.172 0.000 1.029 265 S CA 1.648 59.956 58.200 0.179 0.000 0.978 265 S CB 0.037 63.322 63.200 0.141 0.000 0.833 265 S HN 0.531 nan 8.310 nan 0.000 0.466 266 T N 1.678 116.331 114.554 0.164 0.000 2.962 266 T HA -0.057 4.294 4.350 0.000 0.000 0.270 266 T C 1.678 176.448 174.700 0.118 0.000 1.088 266 T CA 0.879 63.089 62.100 0.184 0.000 1.127 266 T CB -0.131 68.815 68.868 0.130 0.000 0.883 266 T HN 0.471 nan 8.240 nan 0.000 0.493 267 E N 1.153 121.390 120.200 0.062 0.000 2.072 267 E HA -0.128 4.222 4.350 0.000 0.000 0.190 267 E C 2.006 178.528 176.600 -0.130 0.000 0.982 267 E CA 0.905 57.199 56.400 -0.177 0.000 0.803 267 E CB 0.072 29.802 29.700 0.050 0.000 0.755 267 E HN 0.413 nan 8.360 nan 0.000 0.453 268 K N 0.110 120.524 120.400 0.023 0.000 2.032 268 K HA -0.149 4.171 4.320 0.000 0.000 0.209 268 K C 2.249 178.863 176.600 0.023 0.000 1.048 268 K CA 1.937 58.245 56.287 0.035 0.000 0.927 268 K CB -0.166 32.426 32.500 0.153 0.000 0.712 268 K HN 0.162 nan 8.250 nan 0.000 0.441 269 M N 0.489 120.163 119.600 0.124 0.000 2.080 269 M HA -0.216 4.264 4.480 0.000 0.000 0.260 269 M C 2.447 178.644 176.300 -0.172 0.000 1.068 269 M CA 1.857 57.204 55.300 0.078 0.000 1.109 269 M CB -0.465 32.290 32.600 0.258 0.000 1.342 269 M HN 0.260 nan 8.290 nan 0.000 0.405 270 A N 0.398 123.148 122.820 -0.118 0.000 1.902 270 A HA -0.169 4.151 4.320 0.000 0.000 0.217 270 A C 2.164 179.615 177.584 -0.222 0.000 1.181 270 A CA 1.707 53.589 52.037 -0.258 0.000 0.623 270 A CB -0.628 18.182 19.000 -0.317 0.000 0.818 270 A HN 0.448 nan 8.150 nan 0.000 0.443 271 R N -0.932 119.450 120.500 -0.197 0.000 2.092 271 R HA -0.051 4.290 4.340 0.000 0.000 0.231 271 R C 2.017 178.221 176.300 -0.161 0.000 1.119 271 R CA 1.310 57.321 56.100 -0.149 0.000 0.970 271 R CB -0.477 29.741 30.300 -0.137 0.000 0.864 271 R HN 0.381 nan 8.270 nan 0.000 0.440 272 V N 1.355 121.139 119.914 -0.218 0.000 2.307 272 V HA -0.212 3.908 4.120 0.000 0.000 0.245 272 V C 2.256 178.230 176.094 -0.199 0.000 1.045 272 V CA 1.563 63.710 62.300 -0.256 0.000 1.024 272 V CB -0.323 31.280 31.823 -0.367 0.000 0.651 272 V HN 0.275 nan 8.190 nan 0.000 0.449 273 L N 0.051 121.143 121.223 -0.218 0.000 2.043 273 L HA -0.225 4.115 4.340 0.000 0.000 0.212 273 L C 2.702 179.582 176.870 0.016 0.000 1.075 273 L CA 1.761 56.494 54.840 -0.178 0.000 0.752 273 L CB -0.780 41.132 42.059 -0.245 0.000 0.891 273 L HN 0.379 nan 8.230 nan 0.000 0.432 274 A N -0.531 122.294 122.820 0.008 0.000 1.940 274 A HA -0.256 4.064 4.320 0.000 0.000 0.219 274 A C 2.171 179.793 177.584 0.064 0.000 1.176 274 A CA 1.987 54.071 52.037 0.078 0.000 0.631 274 A CB -0.404 18.610 19.000 0.022 0.000 0.814 274 A HN 0.366 nan 8.150 nan 0.000 0.446 275 E N 0.077 120.266 120.200 -0.017 0.000 2.072 275 E HA -0.059 4.291 4.350 0.000 0.000 0.190 275 E C 2.337 178.913 176.600 -0.039 0.000 0.982 275 E CA 1.329 57.709 56.400 -0.033 0.000 0.803 275 E CB -0.122 29.531 29.700 -0.077 0.000 0.755 275 E HN 0.596 nan 8.360 nan 0.000 0.453 276 S N -0.006 115.636 115.700 -0.096 0.000 2.368 276 S HA -0.129 4.342 4.470 0.000 0.000 0.225 276 S C 1.708 176.231 174.600 -0.129 0.000 1.030 276 S CA 0.933 59.039 58.200 -0.156 0.000 0.999 276 S CB -0.436 62.601 63.200 -0.272 0.000 0.844 276 S HN 0.203 nan 8.310 nan 0.000 0.459 277 F N 1.958 121.872 119.950 -0.059 0.000 2.171 277 F HA 0.009 4.537 4.527 0.001 0.000 0.300 277 F C 2.560 178.342 175.800 -0.030 0.000 1.090 277 F CA 0.940 58.915 58.000 -0.042 0.000 1.293 277 F CB -0.396 38.580 39.000 -0.041 0.000 1.013 277 F HN 0.096 nan 8.300 nan 0.000 0.486 278 R N 0.360 120.954 120.500 0.156 0.000 2.152 278 R HA -0.157 4.183 4.340 0.000 0.000 0.232 278 R C 1.471 177.800 176.300 0.047 0.000 1.117 278 R CA 1.785 57.934 56.100 0.082 0.000 0.981 278 R CB -0.385 29.944 30.300 0.049 0.000 0.870 278 R HN 0.148 nan 8.270 nan 0.000 0.451 279 D N 0.646 121.061 120.400 0.025 0.000 2.194 279 D HA -0.090 4.551 4.640 0.000 0.000 0.204 279 D C 1.124 177.429 176.300 0.009 0.000 0.964 279 D CA 0.832 54.833 54.000 0.001 0.000 0.846 279 D CB 0.020 40.804 40.800 -0.027 0.000 0.962 279 D HN 0.233 nan 8.370 nan 0.000 0.490 280 E N -0.046 120.167 120.200 0.023 0.000 2.512 280 E HA 0.107 4.457 4.350 0.000 0.000 0.195 280 E C 1.262 177.895 176.600 0.054 0.000 1.083 280 E CA 0.374 56.794 56.400 0.034 0.000 0.873 280 E CB 0.099 29.828 29.700 0.047 0.000 0.897 280 E HN 0.319 nan 8.360 nan 0.000 0.514 281 G N 0.722 109.552 108.800 0.051 0.000 2.143 281 G HA2 -0.303 3.658 3.960 0.000 0.000 0.249 281 G HA3 -0.303 3.658 3.960 0.000 0.000 0.249 281 G C 0.468 175.398 174.900 0.051 0.000 0.981 281 G CA 0.224 45.349 45.100 0.043 0.000 0.665 281 G HN 0.339 nan 8.290 nan 0.000 0.528 282 C N 1.043 120.391 119.300 0.080 0.000 2.459 282 C HA 0.682 5.142 4.460 0.000 0.000 0.374 282 C C 1.168 176.177 174.990 0.033 0.000 1.241 282 C CA -0.023 59.028 59.018 0.055 0.000 2.352 282 C CB 0.909 28.691 27.740 0.069 0.000 2.490 282 C HN 0.518 nan 8.230 nan 0.000 0.583 283 T N 2.186 116.743 114.554 0.005 0.000 2.869 283 T HA 0.448 4.798 4.350 0.000 0.000 0.295 283 T C -0.221 174.468 174.700 -0.018 0.000 0.987 283 T CA -0.180 61.922 62.100 0.002 0.000 1.109 283 T CB 0.608 69.478 68.868 0.002 0.000 0.932 283 T HN 0.470 nan 8.240 nan 0.000 0.518 284 V N 4.540 124.454 119.914 -0.000 0.000 2.540 284 V HA 0.457 4.577 4.120 0.000 0.000 0.302 284 V C -0.238 175.866 176.094 0.016 0.000 1.035 284 V CA -1.020 61.274 62.300 -0.009 0.000 0.873 284 V CB 1.893 33.729 31.823 0.020 0.000 0.992 284 V HN 0.659 nan 8.190 nan 0.000 0.428 285 K N 4.108 124.521 120.400 0.021 0.000 2.339 285 K HA 0.517 4.837 4.320 0.000 0.000 0.264 285 K C -1.106 175.553 176.600 0.098 0.000 0.986 285 K CA -0.749 55.573 56.287 0.060 0.000 0.866 285 K CB 2.178 34.715 32.500 0.061 0.000 1.103 285 K HN 0.483 nan 8.250 nan 0.000 0.441 286 L N 5.020 126.317 121.223 0.123 0.000 2.264 286 L HA 0.420 4.760 4.340 0.000 0.000 0.287 286 L C -0.830 176.198 176.870 0.264 0.000 1.039 286 L CA -0.004 54.948 54.840 0.186 0.000 0.829 286 L CB 0.376 42.519 42.059 0.139 0.000 1.211 286 L HN 0.553 nan 8.230 nan 0.000 0.427 287 M N 4.994 124.803 119.600 0.347 0.000 2.190 287 M HA 0.234 4.715 4.480 0.000 0.000 0.312 287 M C -1.293 175.251 176.300 0.407 0.000 0.990 287 M CA -0.472 55.023 55.300 0.325 0.000 0.927 287 M CB 1.648 34.380 32.600 0.220 0.000 1.571 287 M HN 0.561 nan 8.290 nan 0.000 0.427 288 W N 3.377 124.727 121.300 0.084 0.000 2.311 288 W HA 0.256 4.916 4.660 0.000 0.000 0.310 288 W C 0.348 176.748 176.519 -0.199 0.000 1.274 288 W CA -0.930 56.285 57.345 -0.217 0.000 1.215 288 W CB 0.901 30.281 29.460 -0.134 0.000 1.227 288 W HN 0.794 nan 8.180 nan 0.000 0.523 289 C N 4.288 123.469 119.300 -0.198 0.000 2.419 289 C HA -0.151 4.310 4.460 0.000 0.000 0.281 289 C C 2.452 177.040 174.990 -0.670 0.000 1.336 289 C CA 1.050 59.868 59.018 -0.334 0.000 1.770 289 C CB -0.699 26.949 27.740 -0.154 0.000 1.929 289 C HN 0.679 nan 8.230 nan 0.000 0.509 290 K N 0.292 119.938 120.400 -1.257 0.000 2.418 290 K HA 0.086 4.407 4.320 0.000 0.000 0.195 290 K C 1.724 177.749 176.600 -0.958 0.000 1.035 290 K CA 0.896 56.439 56.287 -1.240 0.000 1.003 290 K CB -0.001 31.531 32.500 -1.613 0.000 0.793 290 K HN 0.477 nan 8.250 nan 0.000 0.494 291 A N -0.294 122.086 122.820 -0.733 0.000 2.343 291 A HA 0.142 4.463 4.320 0.000 0.000 0.223 291 A C 0.130 177.598 177.584 -0.194 0.000 1.214 291 A CA -0.165 51.686 52.037 -0.309 0.000 0.900 291 A CB 0.363 19.355 19.000 -0.013 0.000 0.942 291 A HN 0.196 nan 8.150 nan 0.000 0.507 292 C N 0.467 119.629 119.300 -0.230 0.000 2.396 292 C HA 0.468 4.928 4.460 0.000 0.000 0.321 292 C C 0.124 174.980 174.990 -0.223 0.000 1.233 292 C CA -1.063 57.860 59.018 -0.159 0.000 1.440 292 C CB 0.222 27.910 27.740 -0.087 0.000 2.110 292 C HN 0.586 nan 8.230 nan 0.000 0.473 293 H N 3.528 122.417 119.070 -0.303 0.000 2.852 293 H HA 0.009 4.566 4.556 0.001 0.000 0.362 293 H C 1.504 176.584 175.328 -0.413 0.000 1.122 293 H CA 0.952 56.748 56.048 -0.420 0.000 1.419 293 H CB 0.770 30.260 29.762 -0.453 0.000 1.401 293 H HN 0.939 nan 8.280 nan 0.000 0.609 294 H N 1.808 120.389 119.070 -0.814 0.000 2.422 294 H HA -0.134 4.423 4.556 0.000 0.000 0.298 294 H C 1.692 176.781 175.328 -0.400 0.000 1.098 294 H CA 1.362 57.022 56.048 -0.646 0.000 1.315 294 H CB -0.113 29.148 29.762 -0.834 0.000 1.382 294 H HN 0.468 nan 8.280 nan 0.000 0.523 295 S N 0.653 116.105 115.700 -0.413 0.000 2.428 295 S HA -0.129 4.341 4.470 0.000 0.000 0.230 295 S C 2.001 176.625 174.600 0.041 0.000 1.014 295 S CA 0.711 58.932 58.200 0.035 0.000 0.957 295 S CB -0.164 63.070 63.200 0.057 0.000 0.784 295 S HN 0.505 nan 8.310 nan 0.000 0.499 296 Q N 0.604 120.386 119.800 -0.029 0.000 2.123 296 Q HA 0.142 4.482 4.340 0.000 0.000 0.199 296 Q C 2.083 178.069 176.000 -0.024 0.000 0.966 296 Q CA 1.258 57.043 55.803 -0.031 0.000 0.845 296 Q CB -0.388 28.321 28.738 -0.048 0.000 0.907 296 Q HN 0.578 nan 8.270 nan 0.000 0.439 297 I N 0.171 120.700 120.570 -0.069 0.000 2.226 297 I HA -0.284 3.886 4.170 0.000 0.000 0.245 297 I C 2.390 178.503 176.117 -0.007 0.000 1.100 297 I CA 0.892 62.144 61.300 -0.079 0.000 1.374 297 I CB -0.091 37.737 38.000 -0.287 0.000 1.057 297 I HN 0.257 nan 8.210 nan 0.000 0.413 298 M N 0.357 119.986 119.600 0.047 0.000 2.117 298 M HA -0.180 4.300 4.480 0.000 0.000 0.262 298 M C 2.371 178.710 176.300 0.065 0.000 1.065 298 M CA 1.837 57.200 55.300 0.104 0.000 1.114 298 M CB -0.382 32.360 32.600 0.238 0.000 1.361 298 M HN 0.048 nan 8.290 nan 0.000 0.408 299 S N 0.325 116.055 115.700 0.049 0.000 2.382 299 S HA -0.115 4.355 4.470 0.000 0.000 0.228 299 S C 1.756 176.366 174.600 0.018 0.000 1.027 299 S CA 1.310 59.522 58.200 0.019 0.000 0.991 299 S CB -0.428 62.776 63.200 0.006 0.000 0.823 299 S HN 0.526 nan 8.310 nan 0.000 0.469 300 E N 0.966 121.184 120.200 0.029 0.000 2.152 300 E HA 0.053 4.403 4.350 0.000 0.000 0.192 300 E C 1.883 178.508 176.600 0.041 0.000 0.983 300 E CA 0.540 56.962 56.400 0.035 0.000 0.818 300 E CB -0.253 29.475 29.700 0.046 0.000 0.758 300 E HN 0.517 nan 8.360 nan 0.000 0.467 301 I N 1.645 122.249 120.570 0.056 0.000 2.761 301 I HA -0.199 3.971 4.170 0.000 0.000 0.261 301 I C 2.435 178.574 176.117 0.036 0.000 1.198 301 I CA 0.738 62.077 61.300 0.065 0.000 1.482 301 I CB -0.163 37.908 38.000 0.118 0.000 1.100 301 I HN 0.042 nan 8.210 nan 0.000 0.445 302 S N 1.200 116.918 115.700 0.029 0.000 2.383 302 S HA -0.211 4.259 4.470 0.000 0.000 0.229 302 S C 1.291 175.901 174.600 0.017 0.000 1.030 302 S CA 1.581 59.794 58.200 0.021 0.000 1.002 302 S CB -0.416 62.782 63.200 -0.003 0.000 0.829 302 S HN 0.595 nan 8.310 nan 0.000 0.467 303 D N 1.199 121.608 120.400 0.015 0.000 2.559 303 D HA 0.569 5.209 4.640 0.000 0.000 0.234 303 D C 0.031 176.331 176.300 -0.001 0.000 1.226 303 D CA -0.208 53.802 54.000 0.017 0.000 0.830 303 D CB 0.044 40.866 40.800 0.036 0.000 1.028 303 D HN 0.520 nan 8.370 nan 0.000 0.492 304 A N -0.565 122.246 122.820 -0.015 0.000 2.306 304 A HA 0.673 4.993 4.320 0.000 0.000 0.330 304 A C 1.386 178.928 177.584 -0.071 0.000 1.146 304 A CA -0.314 51.700 52.037 -0.038 0.000 0.827 304 A CB 1.361 20.342 19.000 -0.032 0.000 1.178 304 A HN 0.166 nan 8.150 nan 0.000 0.490 305 G N -0.075 108.674 108.800 -0.085 0.000 2.539 305 G HA2 0.431 4.391 3.960 0.000 0.000 0.215 305 G HA3 0.431 4.391 3.960 0.000 0.000 0.215 305 G C 0.513 175.327 174.900 -0.143 0.000 1.141 305 G CA 1.018 46.058 45.100 -0.100 0.000 0.806 305 G HN 1.416 nan 8.290 nan 0.000 0.533 306 A N -0.235 122.494 122.820 -0.152 0.000 2.393 306 A HA 0.686 5.006 4.320 0.000 0.000 0.306 306 A C -1.444 176.062 177.584 -0.130 0.000 1.050 306 A CA -0.411 51.528 52.037 -0.164 0.000 0.724 306 A CB 2.261 21.144 19.000 -0.195 0.000 1.248 306 A HN 0.273 nan 8.150 nan 0.000 0.424 307 V N 4.229 124.102 119.914 -0.068 0.000 2.407 307 V HA 0.404 4.524 4.120 0.000 0.000 0.291 307 V C -0.810 175.336 176.094 0.087 0.000 1.018 307 V CA -0.439 61.903 62.300 0.069 0.000 0.842 307 V CB 1.133 33.102 31.823 0.243 0.000 0.996 307 V HN 0.687 nan 8.190 nan 0.000 0.426 308 I N 5.793 126.389 120.570 0.043 0.000 2.378 308 I HA 0.578 4.748 4.170 0.000 0.000 0.291 308 I C -0.190 175.920 176.117 -0.011 0.000 0.992 308 I CA -0.856 60.499 61.300 0.091 0.000 1.154 308 I CB 1.597 39.690 38.000 0.154 0.000 1.315 308 I HN 0.222 nan 8.210 nan 0.000 0.448 309 V N 4.564 124.434 119.914 -0.073 0.000 2.540 309 V HA 0.839 4.959 4.120 0.000 0.000 0.302 309 V C 0.437 176.304 176.094 -0.379 0.000 1.035 309 V CA -0.520 61.531 62.300 -0.415 0.000 0.873 309 V CB 1.912 33.367 31.823 -0.613 0.000 0.992 309 V HN 0.948 nan 8.190 nan 0.000 0.428 310 G N 1.743 110.175 108.800 -0.614 0.000 2.495 310 G HA2 0.660 4.620 3.960 0.000 0.000 0.318 310 G HA3 0.660 4.620 3.960 0.000 0.000 0.318 310 G C -0.956 173.681 174.900 -0.439 0.000 1.257 310 G CA -0.526 43.848 45.100 -1.210 0.000 0.962 310 G HN 0.770 nan 8.290 nan 0.000 0.483 311 S N 2.045 117.533 115.700 -0.353 0.000 2.533 311 S HA 0.755 5.225 4.470 0.000 0.000 0.271 311 S C -2.896 171.659 174.600 -0.076 0.000 1.143 311 S CA -1.025 57.099 58.200 -0.126 0.000 0.891 311 S CB 2.528 65.681 63.200 -0.077 0.000 1.105 311 S HN 0.437 nan 8.310 nan 0.000 0.468 312 P HA 0.222 nan 4.420 nan 0.000 0.274 312 P C -0.680 176.637 177.300 0.029 0.000 1.256 312 P CA -0.204 62.916 63.100 0.033 0.000 0.795 312 P CB 0.110 31.845 31.700 0.058 0.000 1.038 313 T N 1.564 116.131 114.554 0.022 0.000 2.761 313 T HA 0.125 4.475 4.350 0.000 0.000 0.296 313 T C 0.023 174.720 174.700 -0.006 0.000 0.934 313 T CA 0.213 62.298 62.100 -0.025 0.000 1.091 313 T CB -0.584 68.222 68.868 -0.104 0.000 0.896 313 T HN 0.395 nan 8.240 nan 0.000 0.515 314 H N 4.194 123.221 119.070 -0.072 0.000 2.708 314 H HA 0.219 4.775 4.556 0.000 0.000 0.320 314 H C -0.019 175.294 175.328 -0.025 0.000 0.991 314 H CA -0.557 55.464 56.048 -0.045 0.000 1.243 314 H CB 0.168 29.916 29.762 -0.022 0.000 1.446 314 H HN 0.869 nan 8.280 nan 0.000 0.502 315 N N 4.517 123.021 118.700 -0.328 0.000 2.705 315 N HA -0.294 4.447 4.740 0.000 0.000 0.255 315 N C -0.554 174.897 175.510 -0.099 0.000 1.008 315 N CA 0.806 53.722 53.050 -0.224 0.000 0.742 315 N CB -0.962 37.311 38.487 -0.356 0.000 0.906 315 N HN 0.892 nan 8.380 nan 0.000 0.541 316 N N -2.726 115.928 118.700 -0.077 0.000 2.782 316 N HA -0.203 4.537 4.740 0.000 0.000 0.251 316 N C 0.275 175.771 175.510 -0.023 0.000 1.101 316 N CA 1.002 54.027 53.050 -0.042 0.000 0.764 316 N CB -0.857 37.630 38.487 0.001 0.000 1.122 316 N HN 0.761 nan 8.380 nan 0.000 0.561 317 G N -0.592 108.200 108.800 -0.014 0.000 2.753 317 G HA2 0.702 4.662 3.960 0.000 0.000 0.303 317 G HA3 0.702 4.662 3.960 0.000 0.000 0.303 317 G C -1.065 173.866 174.900 0.051 0.000 1.242 317 G CA -0.449 44.670 45.100 0.031 0.000 0.810 317 G HN 0.298 nan 8.290 nan 0.000 0.515 318 I N -1.310 119.306 120.570 0.076 0.000 2.822 318 I HA 0.705 4.876 4.170 0.000 0.000 0.312 318 I C -0.168 175.990 176.117 0.068 0.000 1.011 318 I CA -1.135 60.200 61.300 0.058 0.000 1.105 318 I CB 1.529 39.547 38.000 0.031 0.000 1.291 318 I HN 0.354 nan 8.210 nan 0.000 0.474 319 L N 3.376 124.610 121.223 0.018 0.000 2.483 319 L HA 0.147 4.487 4.340 0.000 0.000 0.276 319 L C -1.404 175.428 176.870 -0.063 0.000 1.213 319 L CA -1.034 53.772 54.840 -0.056 0.000 0.843 319 L CB 0.092 42.088 42.059 -0.105 0.000 1.107 319 L HN 0.504 nan 8.230 nan 0.000 0.487 320 P HA -0.211 nan 4.420 nan 0.000 0.216 320 P C 1.038 178.292 177.300 -0.076 0.000 1.153 320 P CA 1.548 64.560 63.100 -0.147 0.000 0.858 320 P CB 0.041 31.545 31.700 -0.328 0.000 0.789 321 Y N -1.212 119.033 120.300 -0.091 0.000 2.373 321 Y HA -0.073 4.477 4.550 0.000 0.000 0.293 321 Y C 2.347 178.178 175.900 -0.115 0.000 1.129 321 Y CA 0.098 58.124 58.100 -0.123 0.000 1.226 321 Y CB -1.436 36.926 38.460 -0.164 0.000 1.000 321 Y HN -0.210 nan 8.280 nan 0.000 0.549 322 V N -0.503 119.453 119.914 0.071 0.000 2.379 322 V HA -0.227 3.893 4.120 0.000 0.000 0.245 322 V C 2.531 178.568 176.094 -0.095 0.000 1.044 322 V CA 1.416 63.742 62.300 0.044 0.000 1.036 322 V CB -1.340 30.502 31.823 0.031 0.000 0.664 322 V HN 0.357 nan 8.190 nan 0.000 0.453 323 A N 0.932 123.687 122.820 -0.108 0.000 1.858 323 A HA -0.112 4.208 4.320 0.000 0.000 0.216 323 A C 2.453 179.934 177.584 -0.172 0.000 1.190 323 A CA 2.098 54.030 52.037 -0.174 0.000 0.617 323 A CB -1.410 17.594 19.000 0.007 0.000 0.827 323 A HN 0.506 nan 8.150 nan 0.000 0.443 324 G N -1.050 107.708 108.800 -0.070 0.000 2.476 324 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 324 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 324 G C 1.586 176.383 174.900 -0.171 0.000 1.164 324 G CA 1.772 46.822 45.100 -0.084 0.000 0.768 324 G HN 0.443 nan 8.290 nan 0.000 0.560 325 T N 1.276 115.721 114.554 -0.183 0.000 2.788 325 T HA -0.024 4.326 4.350 0.000 0.000 0.268 325 T C 2.413 177.000 174.700 -0.189 0.000 1.044 325 T CA 0.891 62.855 62.100 -0.227 0.000 1.139 325 T CB -0.175 68.487 68.868 -0.343 0.000 0.867 325 T HN 0.150 nan 8.240 nan 0.000 0.454 326 L N 0.729 121.779 121.223 -0.289 0.000 2.046 326 L HA -0.129 4.211 4.340 0.000 0.000 0.208 326 L C 2.882 179.576 176.870 -0.294 0.000 1.077 326 L CA 1.169 55.732 54.840 -0.461 0.000 0.747 326 L CB -0.463 40.812 42.059 -1.308 0.000 0.896 326 L HN 0.220 nan 8.230 nan 0.000 0.432 327 Q N -0.493 119.191 119.800 -0.195 0.000 2.124 327 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 327 Q C 2.020 178.067 176.000 0.078 0.000 0.977 327 Q CA 1.805 57.681 55.803 0.122 0.000 0.850 327 Q CB -0.484 28.340 28.738 0.143 0.000 0.901 327 Q HN 0.479 nan 8.270 nan 0.000 0.429 328 Y N 0.147 120.363 120.300 -0.140 0.000 2.114 328 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 328 Y C 1.855 177.717 175.900 -0.063 0.000 1.143 328 Y CA 1.931 59.940 58.100 -0.152 0.000 1.135 328 Y CB -0.338 37.934 38.460 -0.313 0.000 0.980 328 Y HN 0.152 nan 8.280 nan 0.000 0.499 329 I N 0.451 120.999 120.570 -0.037 0.000 2.163 329 I HA -0.357 3.813 4.170 0.000 0.000 0.243 329 I C 2.553 178.638 176.117 -0.053 0.000 1.085 329 I CA 2.044 63.312 61.300 -0.053 0.000 1.347 329 I CB -0.538 37.499 38.000 0.061 0.000 1.044 329 I HN 0.209 nan 8.210 nan 0.000 0.408 330 K N 1.403 121.807 120.400 0.007 0.000 2.103 330 K HA -0.166 4.154 4.320 0.000 0.000 0.207 330 K C 2.101 178.678 176.600 -0.039 0.000 1.048 330 K CA 1.723 58.025 56.287 0.025 0.000 0.930 330 K CB -0.441 32.156 32.500 0.162 0.000 0.716 330 K HN 0.350 nan 8.250 nan 0.000 0.444 331 G N 1.144 109.898 108.800 -0.077 0.000 2.432 331 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 331 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 331 G C 1.356 176.136 174.900 -0.199 0.000 1.135 331 G CA 0.692 45.717 45.100 -0.125 0.000 0.767 331 G HN 0.279 nan 8.290 nan 0.000 0.550 332 L N -0.600 120.477 121.223 -0.244 0.000 2.591 332 L HA 0.238 4.578 4.340 0.000 0.000 0.228 332 L C 0.760 177.528 176.870 -0.171 0.000 1.133 332 L CA -0.275 54.408 54.840 -0.261 0.000 0.880 332 L CB 0.059 41.933 42.059 -0.308 0.000 1.033 332 L HN 0.152 nan 8.230 nan 0.000 0.450 333 R N -0.379 120.060 120.500 -0.101 0.000 3.127 333 R HA -0.128 4.212 4.340 0.000 0.000 0.247 333 R C -2.337 173.983 176.300 0.034 0.000 0.896 333 R CA -0.227 55.854 56.100 -0.032 0.000 0.624 333 R CB -1.778 28.474 30.300 -0.081 0.000 1.154 333 R HN 0.211 nan 8.270 nan 0.000 0.474 334 P HA -0.015 nan 4.420 nan 0.000 0.271 334 P C -0.226 177.184 177.300 0.183 0.000 1.216 334 P CA 0.367 63.557 63.100 0.149 0.000 0.776 334 P CB 0.828 32.664 31.700 0.227 0.000 0.881 335 Q N 1.623 121.475 119.800 0.088 0.000 2.241 335 Q HA 0.253 4.593 4.340 0.000 0.000 0.262 335 Q C 0.412 176.404 176.000 -0.012 0.000 1.014 335 Q CA -0.573 55.267 55.803 0.063 0.000 0.885 335 Q CB 0.756 29.522 28.738 0.047 0.000 1.311 335 Q HN 0.465 nan 8.270 nan 0.000 0.461 336 N N 0.770 119.459 118.700 -0.017 0.000 2.727 336 N HA -0.149 4.591 4.740 0.000 0.000 0.251 336 N C -0.997 174.426 175.510 -0.145 0.000 1.040 336 N CA 0.872 53.890 53.050 -0.054 0.000 0.712 336 N CB -0.724 37.745 38.487 -0.031 0.000 0.912 336 N HN 0.479 nan 8.380 nan 0.000 0.545 337 K N 0.476 120.708 120.400 -0.280 0.000 2.375 337 K HA 0.573 4.893 4.320 0.000 0.000 0.249 337 K C 0.318 176.693 176.600 -0.376 0.000 0.942 337 K CA -0.729 55.278 56.287 -0.467 0.000 0.806 337 K CB 2.052 33.949 32.500 -1.005 0.000 1.227 337 K HN 0.036 nan 8.250 nan 0.000 0.430 338 I N 1.201 121.625 120.570 -0.245 0.000 2.353 338 I HA 0.244 4.414 4.170 0.000 0.000 0.293 338 I C 0.776 176.858 176.117 -0.059 0.000 0.992 338 I CA -0.298 60.943 61.300 -0.098 0.000 1.268 338 I CB 1.640 39.627 38.000 -0.021 0.000 1.387 338 I HN 0.655 nan 8.210 nan 0.000 0.478 339 G N 3.370 112.236 108.800 0.110 0.000 2.462 339 G HA2 0.745 4.705 3.960 0.000 0.000 0.319 339 G HA3 0.745 4.705 3.960 0.000 0.000 0.319 339 G C -0.559 174.450 174.900 0.182 0.000 1.171 339 G CA -0.631 44.619 45.100 0.250 0.000 0.920 339 G HN 0.833 nan 8.290 nan 0.000 0.499 340 G N -1.589 107.323 108.800 0.187 0.000 2.718 340 G HA2 0.799 4.759 3.960 0.000 0.000 0.295 340 G HA3 0.799 4.759 3.960 0.000 0.000 0.295 340 G C -1.169 173.850 174.900 0.199 0.000 1.421 340 G CA 0.205 45.416 45.100 0.185 0.000 0.902 340 G HN 1.428 nan 8.290 nan 0.000 0.501 341 A N 0.207 123.159 122.820 0.221 0.000 2.539 341 A HA 1.021 5.341 4.320 0.000 0.000 0.296 341 A C -1.129 176.667 177.584 0.352 0.000 1.073 341 A CA -0.728 51.443 52.037 0.222 0.000 0.700 341 A CB 1.575 20.639 19.000 0.107 0.000 1.296 341 A HN 2.172 nan 8.150 nan 0.000 0.405 342 F N -1.519 118.448 119.950 0.029 0.000 2.807 342 F HA 0.888 5.415 4.527 0.000 0.000 0.316 342 F C -0.180 175.653 175.800 0.056 0.000 1.162 342 F CA -0.433 57.593 58.000 0.043 0.000 0.910 342 F CB 0.846 39.873 39.000 0.044 0.000 1.314 342 F HN 1.647 nan 8.300 nan 0.000 0.454 343 G N 0.051 108.912 108.800 0.102 0.000 2.338 343 G HA2 0.507 4.467 3.960 0.000 0.000 0.295 343 G HA3 0.507 4.467 3.960 0.000 0.000 0.295 343 G C -2.214 172.782 174.900 0.161 0.000 1.461 343 G CA -0.366 44.745 45.100 0.018 0.000 0.817 343 G HN 0.955 nan 8.290 nan 0.000 0.556 344 S N -0.910 114.874 115.700 0.140 0.000 2.565 344 S HA 0.899 5.370 4.470 0.000 0.000 0.290 344 S C -0.641 174.069 174.600 0.183 0.000 1.150 344 S CA -0.596 57.693 58.200 0.148 0.000 1.058 344 S CB 0.576 63.830 63.200 0.090 0.000 1.032 344 S HN 1.509 nan 8.310 nan 0.000 0.510 345 F N 0.911 120.844 119.950 -0.029 0.000 2.643 345 F HA 0.830 5.357 4.527 0.000 0.000 0.314 345 F C 0.562 176.320 175.800 -0.070 0.000 1.096 345 F CA -0.633 57.306 58.000 -0.102 0.000 0.953 345 F CB 0.822 39.745 39.000 -0.129 0.000 1.345 345 F HN 0.545 nan 8.300 nan 0.000 0.468 346 G N -0.274 108.381 108.800 -0.242 0.000 2.641 346 G HA2 0.207 4.167 3.960 0.000 0.000 0.207 346 G HA3 0.207 4.167 3.960 0.000 0.000 0.207 346 G C 0.241 175.288 174.900 0.245 0.000 1.137 346 G CA 0.558 45.611 45.100 -0.078 0.000 0.824 346 G HN 0.978 nan 8.290 nan 0.000 0.547 347 W N -0.605 120.876 121.300 0.300 0.000 5.371 347 W HA 0.195 4.855 4.660 0.000 0.000 0.169 347 W C 2.321 179.039 176.519 0.332 0.000 1.184 347 W CA 1.067 58.593 57.345 0.302 0.000 1.946 347 W CB -0.184 29.356 29.460 0.134 0.000 0.602 347 W HN 0.036 nan 8.180 nan 0.000 1.086 348 S N 0.825 116.501 115.700 -0.040 0.000 2.395 348 S HA 0.287 4.757 4.470 0.000 0.000 0.225 348 S C 1.931 176.434 174.600 -0.162 0.000 1.027 348 S CA 1.289 59.492 58.200 0.005 0.000 0.965 348 S CB -1.005 62.189 63.200 -0.011 0.000 0.812 348 S HN 1.495 nan 8.310 nan 0.000 0.482 349 G N 1.212 109.859 108.800 -0.255 0.000 2.153 349 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 349 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 349 G C 0.351 175.052 174.900 -0.332 0.000 0.994 349 G CA 0.521 45.299 45.100 -0.537 0.000 0.698 349 G HN 0.556 nan 8.290 nan 0.000 0.521 350 E N 0.867 120.956 120.200 -0.185 0.000 2.333 350 E HA -0.020 4.331 4.350 0.000 0.000 0.198 350 E C 2.596 179.152 176.600 -0.073 0.000 1.007 350 E CA 1.415 57.748 56.400 -0.111 0.000 0.845 350 E CB -0.159 29.502 29.700 -0.064 0.000 0.766 350 E HN 0.802 nan 8.360 nan 0.000 0.507 351 S N 0.108 115.767 115.700 -0.068 0.000 2.353 351 S HA -0.244 4.226 4.470 0.000 0.000 0.222 351 S C 2.233 176.823 174.600 -0.017 0.000 1.035 351 S CA 1.735 59.920 58.200 -0.024 0.000 1.025 351 S CB -1.203 61.984 63.200 -0.022 0.000 0.902 351 S HN 0.434 nan 8.310 nan 0.000 0.440 352 T N -0.111 114.422 114.554 -0.035 0.000 2.867 352 T HA 0.017 4.367 4.350 0.000 0.000 0.268 352 T C 1.779 176.482 174.700 0.004 0.000 1.057 352 T CA 1.196 63.291 62.100 -0.008 0.000 1.136 352 T CB -0.452 68.418 68.868 0.003 0.000 0.874 352 T HN 0.342 nan 8.240 nan 0.000 0.466 353 K N 1.090 121.477 120.400 -0.023 0.000 2.032 353 K HA -0.082 4.238 4.320 0.000 0.000 0.209 353 K C 2.251 178.865 176.600 0.023 0.000 1.048 353 K CA 1.484 57.764 56.287 -0.012 0.000 0.927 353 K CB -0.692 31.785 32.500 -0.039 0.000 0.712 353 K HN 0.360 nan 8.250 nan 0.000 0.441 354 V N 2.048 121.987 119.914 0.042 0.000 2.343 354 V HA -0.249 3.872 4.120 0.000 0.000 0.247 354 V C 2.526 178.767 176.094 0.245 0.000 1.051 354 V CA 1.475 63.841 62.300 0.110 0.000 1.036 354 V CB -0.351 31.552 31.823 0.133 0.000 0.654 354 V HN 0.288 nan 8.190 nan 0.000 0.451 355 L N 0.029 121.361 121.223 0.182 0.000 2.046 355 L HA -0.175 4.165 4.340 0.000 0.000 0.208 355 L C 2.724 179.703 176.870 0.182 0.000 1.077 355 L CA 1.633 56.582 54.840 0.180 0.000 0.747 355 L CB -0.794 41.286 42.059 0.035 0.000 0.896 355 L HN 0.381 nan 8.230 nan 0.000 0.432 356 A N -0.217 122.672 122.820 0.114 0.000 1.933 356 A HA -0.222 4.098 4.320 0.000 0.000 0.218 356 A C 2.118 179.747 177.584 0.076 0.000 1.175 356 A CA 1.632 53.723 52.037 0.090 0.000 0.628 356 A CB -0.373 18.663 19.000 0.060 0.000 0.814 356 A HN 0.375 nan 8.150 nan 0.000 0.444 357 E N -1.141 119.092 120.200 0.055 0.000 2.077 357 E HA -0.213 4.138 4.350 0.000 0.000 0.193 357 E C 1.619 178.197 176.600 -0.038 0.000 0.989 357 E CA 1.528 57.912 56.400 -0.027 0.000 0.800 357 E CB -0.242 29.398 29.700 -0.098 0.000 0.746 357 E HN 0.811 nan 8.360 nan 0.000 0.452 358 W N 0.670 121.934 121.300 -0.061 0.000 2.333 358 W HA -0.176 4.484 4.660 0.000 0.000 0.316 358 W C 1.982 178.400 176.519 -0.170 0.000 1.215 358 W CA 0.992 58.281 57.345 -0.093 0.000 1.278 358 W CB -0.433 28.987 29.460 -0.068 0.000 1.154 358 W HN 0.077 nan 8.180 nan 0.000 0.486 359 L N -1.006 120.284 121.223 0.112 0.000 1.994 359 L HA -0.226 4.114 4.340 0.000 0.000 0.208 359 L C 2.386 179.207 176.870 -0.082 0.000 1.071 359 L CA 1.699 56.484 54.840 -0.092 0.000 0.745 359 L CB -1.705 40.415 42.059 0.101 0.000 0.892 359 L HN -0.059 nan 8.230 nan 0.000 0.431 360 T N 0.192 114.760 114.554 0.023 0.000 2.653 360 T HA -0.212 4.138 4.350 0.000 0.000 0.268 360 T C 1.718 176.406 174.700 -0.021 0.000 1.035 360 T CA 1.702 63.817 62.100 0.025 0.000 1.154 360 T CB -0.683 68.198 68.868 0.020 0.000 0.862 360 T HN 0.609 nan 8.240 nan 0.000 0.441 361 G N 0.190 108.952 108.800 -0.063 0.000 2.535 361 G HA2 -0.106 3.854 3.960 0.000 0.000 0.218 361 G HA3 -0.106 3.854 3.960 0.000 0.000 0.218 361 G C 1.246 176.091 174.900 -0.092 0.000 1.122 361 G CA 0.323 45.369 45.100 -0.091 0.000 0.769 361 G HN 0.458 nan 8.290 nan 0.000 0.549 362 M N -0.237 119.275 119.600 -0.148 0.000 2.371 362 M HA 0.266 4.747 4.480 0.000 0.000 0.246 362 M C 1.671 177.967 176.300 -0.007 0.000 1.103 362 M CA 0.572 55.753 55.300 -0.199 0.000 1.010 362 M CB 0.868 33.086 32.600 -0.636 0.000 1.457 362 M HN 0.277 nan 8.290 nan 0.000 0.486 363 G N 0.657 109.492 108.800 0.059 0.000 2.143 363 G HA2 -0.232 3.729 3.960 0.000 0.000 0.249 363 G HA3 -0.232 3.729 3.960 0.000 0.000 0.249 363 G C -0.131 174.968 174.900 0.331 0.000 0.981 363 G CA -0.473 44.724 45.100 0.163 0.000 0.665 363 G HN 0.304 nan 8.290 nan 0.000 0.528 364 F N 1.292 121.272 119.950 0.050 0.000 2.471 364 F HA 0.462 4.989 4.527 0.000 0.000 0.353 364 F C 0.822 176.650 175.800 0.046 0.000 1.113 364 F CA -1.314 56.717 58.000 0.052 0.000 1.262 364 F CB 0.767 39.807 39.000 0.068 0.000 1.146 364 F HN 0.123 nan 8.300 nan 0.000 0.578 365 D N 3.343 123.853 120.400 0.184 0.000 2.317 365 D HA 0.186 4.827 4.640 0.000 0.000 0.252 365 D C -0.420 175.951 176.300 0.118 0.000 1.174 365 D CA -0.176 53.892 54.000 0.113 0.000 0.866 365 D CB 0.468 41.304 40.800 0.060 0.000 1.127 365 D HN 0.229 nan 8.370 nan 0.000 0.467 366 M N 6.138 125.803 119.600 0.108 0.000 2.986 366 M HA 0.196 4.676 4.480 0.000 0.000 0.241 366 M C -1.746 174.600 176.300 0.076 0.000 1.191 366 M CA -1.646 53.716 55.300 0.103 0.000 1.143 366 M CB 0.938 33.600 32.600 0.104 0.000 1.242 366 M HN 0.333 nan 8.290 nan 0.000 0.543 367 P HA -0.013 nan 4.420 nan 0.000 0.218 367 P C 0.319 177.648 177.300 0.048 0.000 1.149 367 P CA 0.916 64.047 63.100 0.052 0.000 0.817 367 P CB 0.424 32.154 31.700 0.050 0.000 0.785 368 A N -0.002 122.854 122.820 0.059 0.000 2.337 368 A HA 0.525 4.846 4.320 0.000 0.000 0.329 368 A C 0.159 177.777 177.584 0.057 0.000 1.146 368 A CA -0.334 51.732 52.037 0.049 0.000 0.800 368 A CB 0.753 19.779 19.000 0.043 0.000 1.220 368 A HN 0.139 nan 8.150 nan 0.000 0.472 369 T N 1.440 116.020 114.554 0.045 0.000 2.899 369 T HA 0.529 4.879 4.350 0.000 0.000 0.295 369 T C -2.493 172.242 174.700 0.059 0.000 1.033 369 T CA -1.422 60.706 62.100 0.047 0.000 1.084 369 T CB 0.227 69.114 68.868 0.032 0.000 0.979 369 T HN 0.357 nan 8.240 nan 0.000 0.532 370 P HA 0.228 nan 4.420 nan 0.000 0.268 370 P C -0.871 176.481 177.300 0.087 0.000 1.204 370 P CA -0.423 62.733 63.100 0.093 0.000 0.768 370 P CB 0.440 32.187 31.700 0.078 0.000 0.842 371 V N 4.721 124.709 119.914 0.123 0.000 2.408 371 V HA 0.172 4.292 4.120 0.000 0.000 0.267 371 V C 0.728 176.916 176.094 0.156 0.000 1.047 371 V CA -0.048 62.323 62.300 0.118 0.000 0.937 371 V CB -0.079 31.806 31.823 0.102 0.000 0.999 371 V HN 0.555 nan 8.190 nan 0.000 0.472 372 K N 4.905 125.383 120.400 0.131 0.000 2.270 372 K HA 0.859 5.179 4.320 0.000 0.000 0.255 372 K C -1.084 175.669 176.600 0.254 0.000 0.936 372 K CA -0.772 55.625 56.287 0.182 0.000 0.809 372 K CB 2.436 34.983 32.500 0.079 0.000 1.131 372 K HN 0.433 nan 8.250 nan 0.000 0.427 373 V N -1.188 118.910 119.914 0.307 0.000 2.709 373 V HA 0.453 4.573 4.120 0.000 0.000 0.308 373 V C -0.698 175.387 176.094 -0.015 0.000 1.062 373 V CA -1.036 61.367 62.300 0.171 0.000 0.901 373 V CB 1.735 33.600 31.823 0.070 0.000 1.003 373 V HN 0.879 nan 8.190 nan 0.000 0.425 374 K N 4.053 124.290 120.400 -0.273 0.000 2.338 374 K HA 0.309 4.629 4.320 0.000 0.000 0.290 374 K C 0.648 177.036 176.600 -0.353 0.000 1.069 374 K CA 0.841 56.688 56.287 -0.734 0.000 0.941 374 K CB -0.123 32.043 32.500 -0.556 0.000 1.023 374 K HN 1.081 nan 8.250 nan 0.000 0.477 375 N N 0.259 118.770 118.700 -0.315 0.000 1.241 375 N HA -0.324 4.416 4.740 0.000 0.000 0.135 375 N C -0.598 174.875 175.510 -0.062 0.000 0.723 375 N CA 1.481 54.452 53.050 -0.131 0.000 0.950 375 N CB -0.696 37.725 38.487 -0.109 0.000 1.215 375 N HN 0.239 nan 8.380 nan 0.000 0.520 376 V N 3.309 123.195 119.914 -0.046 0.000 2.427 376 V HA 0.302 4.422 4.120 0.000 0.000 0.268 376 V C -1.680 174.379 176.094 -0.059 0.000 1.046 376 V CA -0.832 61.458 62.300 -0.016 0.000 0.970 376 V CB 0.589 32.409 31.823 -0.004 0.000 1.001 376 V HN 0.372 nan 8.190 nan 0.000 0.476 377 P HA 0.218 nan 4.420 nan 0.000 0.272 377 P C -0.228 176.865 177.300 -0.346 0.000 1.223 377 P CA 0.081 63.050 63.100 -0.217 0.000 0.784 377 P CB 0.946 32.504 31.700 -0.237 0.000 0.923 378 T N -1.607 112.702 114.554 -0.409 0.000 2.926 378 T HA 0.233 4.583 4.350 0.000 0.000 0.289 378 T C 1.278 175.714 174.700 -0.441 0.000 1.054 378 T CA -0.246 61.657 62.100 -0.328 0.000 1.015 378 T CB 0.770 69.562 68.868 -0.126 0.000 1.167 378 T HN 0.537 nan 8.240 nan 0.000 0.526 379 H N 2.008 120.938 119.070 -0.234 0.000 2.362 379 H HA -0.152 4.404 4.556 0.000 0.000 0.294 379 H C 2.099 177.396 175.328 -0.051 0.000 1.113 379 H CA 3.103 59.128 56.048 -0.039 0.000 1.253 379 H CB -0.525 29.257 29.762 0.032 0.000 1.363 379 H HN 0.718 nan 8.280 nan 0.000 0.494 380 A N 0.679 123.453 122.820 -0.076 0.000 1.865 380 A HA -0.227 4.093 4.320 0.000 0.000 0.217 380 A C 2.213 179.699 177.584 -0.163 0.000 1.191 380 A CA 1.882 53.853 52.037 -0.110 0.000 0.623 380 A CB -0.640 18.345 19.000 -0.025 0.000 0.826 380 A HN 0.661 nan 8.150 nan 0.000 0.444 381 D N -1.111 119.165 120.400 -0.206 0.000 2.158 381 D HA -0.187 4.454 4.640 0.000 0.000 0.197 381 D C 1.702 177.934 176.300 -0.113 0.000 0.995 381 D CA 1.501 55.392 54.000 -0.182 0.000 0.846 381 D CB -0.408 40.241 40.800 -0.251 0.000 0.941 381 D HN 0.568 nan 8.370 nan 0.000 0.456 382 Y N 1.528 121.753 120.300 -0.125 0.000 2.224 382 Y HA -0.114 4.437 4.550 0.001 0.000 0.289 382 Y C 2.436 178.217 175.900 -0.198 0.000 1.146 382 Y CA 0.444 58.449 58.100 -0.157 0.000 1.182 382 Y CB -0.548 37.816 38.460 -0.161 0.000 0.983 382 Y HN -0.084 nan 8.280 nan 0.000 0.524 383 E N 0.313 120.444 120.200 -0.116 0.000 2.085 383 E HA -0.207 4.143 4.350 0.000 0.000 0.194 383 E C 2.124 178.674 176.600 -0.083 0.000 0.994 383 E CA 1.144 57.459 56.400 -0.142 0.000 0.801 383 E CB -0.383 29.208 29.700 -0.181 0.000 0.743 383 E HN 0.595 nan 8.360 nan 0.000 0.453 384 Q N -0.042 119.720 119.800 -0.063 0.000 2.084 384 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 384 Q C 2.495 178.465 176.000 -0.051 0.000 0.978 384 Q CA 1.008 56.785 55.803 -0.043 0.000 0.844 384 Q CB -0.155 28.569 28.738 -0.022 0.000 0.898 384 Q HN 0.284 nan 8.270 nan 0.000 0.426 385 L N 0.553 121.749 121.223 -0.044 0.000 2.027 385 L HA -0.186 4.154 4.340 0.000 0.000 0.206 385 L C 2.511 179.284 176.870 -0.161 0.000 1.074 385 L CA 0.999 55.784 54.840 -0.092 0.000 0.745 385 L CB -0.440 41.576 42.059 -0.071 0.000 0.898 385 L HN 0.102 nan 8.230 nan 0.000 0.433 386 K N -0.304 120.010 120.400 -0.143 0.000 2.127 386 K HA -0.199 4.121 4.320 0.000 0.000 0.208 386 K C 2.071 178.564 176.600 -0.179 0.000 1.047 386 K CA 2.043 58.226 56.287 -0.173 0.000 0.927 386 K CB -0.310 32.115 32.500 -0.125 0.000 0.716 386 K HN 0.346 nan 8.250 nan 0.000 0.450 387 T N 1.282 115.759 114.554 -0.129 0.000 2.812 387 T HA -0.077 4.274 4.350 0.000 0.000 0.264 387 T C 1.741 176.375 174.700 -0.111 0.000 1.042 387 T CA 1.004 63.043 62.100 -0.102 0.000 1.140 387 T CB -0.030 68.800 68.868 -0.064 0.000 0.870 387 T HN 0.245 nan 8.240 nan 0.000 0.445 388 M N 0.970 120.501 119.600 -0.115 0.000 2.117 388 M HA -0.087 4.393 4.480 0.000 0.000 0.262 388 M C 2.447 178.645 176.300 -0.170 0.000 1.065 388 M CA 1.661 56.904 55.300 -0.095 0.000 1.114 388 M CB -0.287 32.275 32.600 -0.063 0.000 1.361 388 M HN 0.308 nan 8.290 nan 0.000 0.408 389 A N -0.145 122.448 122.820 -0.377 0.000 1.902 389 A HA -0.235 4.085 4.320 0.000 0.000 0.217 389 A C 1.882 179.140 177.584 -0.544 0.000 1.181 389 A CA 1.822 53.338 52.037 -0.868 0.000 0.623 389 A CB -0.722 17.615 19.000 -1.105 0.000 0.818 389 A HN 0.677 nan 8.150 nan 0.000 0.443 390 Q N -1.054 118.568 119.800 -0.296 0.000 2.046 390 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 390 Q C 2.254 178.213 176.000 -0.068 0.000 0.975 390 Q CA 1.951 57.663 55.803 -0.153 0.000 0.836 390 Q CB -0.292 28.379 28.738 -0.112 0.000 0.896 390 Q HN 0.686 nan 8.270 nan 0.000 0.428 391 T N 1.093 115.613 114.554 -0.056 0.000 2.652 391 T HA -0.176 4.174 4.350 0.000 0.000 0.267 391 T C 1.818 176.538 174.700 0.034 0.000 1.039 391 T CA 1.332 63.427 62.100 -0.007 0.000 1.153 391 T CB -0.293 68.572 68.868 -0.004 0.000 0.863 391 T HN 0.181 nan 8.240 nan 0.000 0.428 392 I N 1.317 121.925 120.570 0.064 0.000 2.163 392 I HA -0.205 3.965 4.170 0.000 0.000 0.243 392 I C 2.863 179.092 176.117 0.186 0.000 1.085 392 I CA 1.289 62.685 61.300 0.160 0.000 1.347 392 I CB -0.437 37.748 38.000 0.310 0.000 1.044 392 I HN 0.203 nan 8.210 nan 0.000 0.408 393 A N 0.242 123.194 122.820 0.220 0.000 1.933 393 A HA -0.200 4.120 4.320 0.000 0.000 0.218 393 A C 2.280 179.921 177.584 0.095 0.000 1.175 393 A CA 1.492 53.653 52.037 0.206 0.000 0.628 393 A CB -0.411 18.709 19.000 0.200 0.000 0.814 393 A HN 0.205 nan 8.150 nan 0.000 0.444 394 R N 0.011 120.545 120.500 0.057 0.000 2.073 394 R HA 0.005 4.346 4.340 0.000 0.000 0.234 394 R C 2.399 178.720 176.300 0.035 0.000 1.134 394 R CA 1.589 57.709 56.100 0.034 0.000 0.952 394 R CB -1.124 29.187 30.300 0.018 0.000 0.850 394 R HN 0.491 nan 8.270 nan 0.000 0.433 395 A N 0.724 123.568 122.820 0.041 0.000 1.902 395 A HA -0.139 4.181 4.320 0.000 0.000 0.217 395 A C 2.175 179.777 177.584 0.030 0.000 1.181 395 A CA 1.239 53.296 52.037 0.034 0.000 0.623 395 A CB -0.694 18.329 19.000 0.039 0.000 0.818 395 A HN 0.283 nan 8.150 nan 0.000 0.443 396 L N -0.820 120.427 121.223 0.040 0.000 1.970 396 L HA -0.256 4.084 4.340 0.000 0.000 0.212 396 L C 2.568 179.450 176.870 0.020 0.000 1.071 396 L CA 2.474 57.329 54.840 0.025 0.000 0.751 396 L CB -0.509 41.571 42.059 0.035 0.000 0.889 396 L HN 0.360 nan 8.230 nan 0.000 0.432 397 K N -0.384 120.034 120.400 0.030 0.000 2.089 397 K HA -0.234 4.086 4.320 0.000 0.000 0.210 397 K C 2.037 178.646 176.600 0.015 0.000 1.048 397 K CA 1.857 58.157 56.287 0.023 0.000 0.926 397 K CB -0.366 32.150 32.500 0.026 0.000 0.714 397 K HN 0.496 nan 8.250 nan 0.000 0.448 398 A N 0.850 123.680 122.820 0.016 0.000 1.877 398 A HA -0.236 4.084 4.320 0.000 0.000 0.216 398 A C 2.005 179.594 177.584 0.008 0.000 1.186 398 A CA 1.930 53.974 52.037 0.012 0.000 0.620 398 A CB -0.440 18.568 19.000 0.013 0.000 0.822 398 A HN 0.191 nan 8.150 nan 0.000 0.443 399 K N -0.442 119.962 120.400 0.007 0.000 2.103 399 K HA 0.011 4.332 4.320 0.000 0.000 0.207 399 K C 1.574 178.173 176.600 -0.001 0.000 1.048 399 K CA 1.154 57.442 56.287 0.001 0.000 0.930 399 K CB -0.300 32.198 32.500 -0.004 0.000 0.716 399 K HN 0.502 nan 8.250 nan 0.000 0.444 400 L N -0.222 121.001 121.223 0.000 0.000 2.552 400 L HA 0.026 4.367 4.340 0.000 0.000 0.227 400 L C 0.997 177.867 176.870 0.001 0.000 1.146 400 L CA 0.036 54.875 54.840 -0.001 0.000 0.858 400 L CB -0.070 41.989 42.059 0.000 0.000 0.969 400 L HN 0.082 nan 8.230 nan 0.000 0.451 401 A N 0.248 123.069 122.820 0.002 0.000 3.012 401 A HA 0.678 4.998 4.320 0.000 0.000 0.295 401 A C 0.457 178.042 177.584 0.001 0.000 1.338 401 A CA 0.428 52.466 52.037 0.002 0.000 0.981 401 A CB -0.310 18.693 19.000 0.004 0.000 1.091 401 A HN 0.286 nan 8.150 nan 0.000 0.602 402 A N 0.000 122.820 122.820 0.000 0.000 2.254 402 A HA 0.000 4.320 4.320 0.000 0.000 0.244 402 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 402 A CB 0.000 19.001 19.000 0.001 0.000 0.831 402 A HN 0.000 nan 8.150 nan 0.000 0.486