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 1dt5_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.706 176.600 0.177 0.000 1.382 1 E CA 0.000 56.478 56.400 0.131 0.000 0.976 1 E CB 0.000 29.783 29.700 0.139 0.000 0.812 2 V N 0.069 120.100 119.914 0.196 0.000 3.046 2 V HA 0.822 4.945 4.120 0.006 0.000 0.316 2 V C 0.541 176.702 176.094 0.112 0.000 1.104 2 V CA -0.399 62.019 62.300 0.196 0.000 1.006 2 V CB 1.763 33.741 31.823 0.258 0.000 1.058 2 V HN 0.191 nan 8.190 nan 0.000 0.440 3 S N 0.856 116.596 115.700 0.068 0.000 2.589 3 S HA 0.130 4.604 4.470 0.006 0.000 0.265 3 S C 0.914 175.534 174.600 0.033 0.000 1.342 3 S CA 0.839 59.058 58.200 0.032 0.000 1.005 3 S CB 1.023 64.232 63.200 0.014 0.000 0.909 3 S HN 1.066 nan 8.310 nan 0.000 0.555 4 Q N 0.657 120.467 119.800 0.016 0.000 2.124 4 Q HA -0.155 4.188 4.340 0.006 0.000 0.202 4 Q C 1.684 177.716 176.000 0.054 0.000 0.977 4 Q CA 2.274 58.096 55.803 0.032 0.000 0.850 4 Q CB -0.536 28.194 28.738 -0.015 0.000 0.901 4 Q HN 0.916 nan 8.270 nan 0.000 0.429 5 D N -0.773 119.623 120.400 -0.006 0.000 2.144 5 D HA -0.166 4.478 4.640 0.006 0.000 0.199 5 D C 1.713 177.940 176.300 -0.121 0.000 0.984 5 D CA 0.960 54.932 54.000 -0.046 0.000 0.834 5 D CB 0.136 40.910 40.800 -0.044 0.000 0.955 5 D HN 0.357 nan 8.370 nan 0.000 0.465 6 L N 0.356 121.473 121.223 -0.178 0.000 2.141 6 L HA -0.037 4.306 4.340 0.006 0.000 0.209 6 L C 2.138 178.662 176.870 -0.576 0.000 1.094 6 L CA 1.187 55.748 54.840 -0.466 0.000 0.763 6 L CB -1.120 40.634 42.059 -0.508 0.000 0.908 6 L HN 0.066 nan 8.230 nan 0.000 0.437 7 F N 0.063 119.827 119.950 -0.310 0.000 2.146 7 F HA -0.203 4.327 4.527 0.005 0.000 0.298 7 F C 2.235 177.952 175.800 -0.137 0.000 1.096 7 F CA 1.641 59.587 58.000 -0.090 0.000 1.275 7 F CB -0.295 38.732 39.000 0.045 0.000 1.008 7 F HN 0.185 nan 8.300 nan 0.000 0.480 8 N N 0.561 119.225 118.700 -0.060 0.000 2.188 8 N HA -0.169 4.574 4.740 0.006 0.000 0.184 8 N C 1.774 177.057 175.510 -0.378 0.000 1.018 8 N CA 1.461 54.386 53.050 -0.209 0.000 0.858 8 N CB -0.487 37.952 38.487 -0.081 0.000 0.989 8 N HN 0.558 nan 8.380 nan 0.000 0.426 9 Q N -0.491 119.102 119.800 -0.344 0.000 2.119 9 Q HA -0.045 4.299 4.340 0.006 0.000 0.201 9 Q C 1.541 177.328 176.000 -0.354 0.000 0.972 9 Q CA 0.805 56.366 55.803 -0.405 0.000 0.847 9 Q CB -0.130 28.495 28.738 -0.187 0.000 0.903 9 Q HN 0.265 nan 8.270 nan 0.000 0.433 10 F N 1.464 121.202 119.950 -0.353 0.000 2.134 10 F HA -0.185 4.346 4.527 0.006 0.000 0.299 10 F C 2.201 177.527 175.800 -0.789 0.000 1.097 10 F CA 1.261 59.103 58.000 -0.263 0.000 1.264 10 F CB -0.985 37.943 39.000 -0.119 0.000 1.001 10 F HN 0.168 nan 8.300 nan 0.000 0.479 11 N N 0.584 118.657 118.700 -1.045 0.000 2.142 11 N HA -0.158 4.585 4.740 0.006 0.000 0.186 11 N C 1.806 176.854 175.510 -0.770 0.000 1.023 11 N CA 0.925 53.201 53.050 -1.290 0.000 0.852 11 N CB -0.399 37.431 38.487 -1.096 0.000 0.998 11 N HN 0.192 nan 8.380 nan 0.000 0.424 12 L N -0.596 120.214 121.223 -0.688 0.000 2.046 12 L HA 0.054 4.397 4.340 0.006 0.000 0.208 12 L C 1.428 177.932 176.870 -0.610 0.000 1.077 12 L CA 1.622 56.048 54.840 -0.690 0.000 0.747 12 L CB -0.730 40.864 42.059 -0.775 0.000 0.896 12 L HN 0.091 nan 8.230 nan 0.000 0.432 13 F N -0.261 119.541 119.950 -0.246 0.000 2.558 13 F HA 0.142 4.672 4.527 0.005 0.000 0.298 13 F C 2.419 178.078 175.800 -0.235 0.000 1.119 13 F CA 0.503 58.439 58.000 -0.107 0.000 1.451 13 F CB -1.401 37.423 39.000 -0.293 0.000 1.091 13 F HN 0.174 nan 8.300 nan 0.000 0.563 14 A N 0.061 122.591 122.820 -0.482 0.000 1.877 14 A HA -0.222 4.102 4.320 0.006 0.000 0.216 14 A C 2.180 179.477 177.584 -0.479 0.000 1.186 14 A CA 1.606 53.083 52.037 -0.933 0.000 0.620 14 A CB -0.685 17.869 19.000 -0.743 0.000 0.822 14 A HN 0.428 nan 8.150 nan 0.000 0.443 15 Q N -1.969 117.603 119.800 -0.380 0.000 2.172 15 Q HA -0.142 4.201 4.340 0.006 0.000 0.200 15 Q C 1.883 177.757 176.000 -0.210 0.000 0.964 15 Q CA 1.367 56.984 55.803 -0.311 0.000 0.855 15 Q CB -0.289 28.224 28.738 -0.375 0.000 0.918 15 Q HN 0.795 nan 8.270 nan 0.000 0.444 16 Y N 0.821 121.061 120.300 -0.100 0.000 2.181 16 Y HA -0.203 4.350 4.550 0.005 0.000 0.288 16 Y C 2.682 178.584 175.900 0.004 0.000 1.146 16 Y CA 1.311 59.444 58.100 0.054 0.000 1.164 16 Y CB -0.177 38.361 38.460 0.130 0.000 0.982 16 Y HN 0.016 nan 8.280 nan 0.000 0.515 17 S N -0.529 115.221 115.700 0.083 0.000 2.368 17 S HA -0.195 4.279 4.470 0.006 0.000 0.224 17 S C 2.325 176.962 174.600 0.063 0.000 1.029 17 S CA 0.956 59.174 58.200 0.030 0.000 0.988 17 S CB -0.607 62.589 63.200 -0.007 0.000 0.838 17 S HN 0.514 nan 8.310 nan 0.000 0.462 18 A N 1.441 124.256 122.820 -0.007 0.000 1.902 18 A HA 0.093 4.416 4.320 0.006 0.000 0.217 18 A C 2.303 179.972 177.584 0.141 0.000 1.181 18 A CA 1.686 53.746 52.037 0.038 0.000 0.623 18 A CB -0.996 17.929 19.000 -0.126 0.000 0.818 18 A HN 0.520 nan 8.150 nan 0.000 0.443 19 A N -0.325 122.563 122.820 0.114 0.000 2.070 19 A HA 0.227 4.550 4.320 0.006 0.000 0.220 19 A C 2.288 180.045 177.584 0.287 0.000 1.159 19 A CA 1.653 53.795 52.037 0.174 0.000 0.656 19 A CB -0.737 18.366 19.000 0.172 0.000 0.800 19 A HN 1.058 nan 8.150 nan 0.000 0.453 20 A N -1.821 121.135 122.820 0.226 0.000 2.168 20 A HA 0.060 4.383 4.320 0.006 0.000 0.215 20 A C 1.725 179.249 177.584 -0.100 0.000 1.152 20 A CA 0.928 52.992 52.037 0.045 0.000 0.716 20 A CB -0.664 18.180 19.000 -0.260 0.000 0.794 20 A HN 0.608 nan 8.150 nan 0.000 0.465 21 Y N -0.696 119.622 120.300 0.031 0.000 2.519 21 Y HA 0.023 4.576 4.550 0.005 0.000 0.287 21 Y C 1.121 177.027 175.900 0.011 0.000 1.128 21 Y CA -0.460 57.646 58.100 0.010 0.000 1.282 21 Y CB -0.398 38.056 38.460 -0.010 0.000 1.027 21 Y HN 0.260 nan 8.280 nan 0.000 0.551 22 c N 1.115 119.803 118.600 0.147 0.000 2.576 22 c HA 0.285 4.858 4.570 0.006 0.000 0.401 22 c C 2.216 176.334 174.090 0.047 0.000 1.314 22 c CA -0.459 55.920 56.329 0.082 0.000 1.855 22 c CB 0.271 42.813 42.510 0.053 0.000 2.537 22 c HN 0.745 nan 8.230 nan 0.000 0.578 23 G N 2.314 111.130 108.800 0.026 0.000 2.479 23 G HA2 -0.234 3.729 3.960 0.006 0.000 0.220 23 G HA3 -0.234 3.729 3.960 0.006 0.000 0.220 23 G C 1.633 176.509 174.900 -0.041 0.000 1.115 23 G CA 0.915 46.011 45.100 -0.006 0.000 0.757 23 G HN 0.888 nan 8.290 nan 0.000 0.560 24 K N 0.650 121.028 120.400 -0.037 0.000 2.097 24 K HA -0.073 4.250 4.320 0.006 0.000 0.205 24 K C 1.564 178.086 176.600 -0.130 0.000 1.050 24 K CA 1.315 57.556 56.287 -0.076 0.000 0.938 24 K CB -0.200 32.273 32.500 -0.045 0.000 0.718 24 K HN 0.122 nan 8.250 nan 0.000 0.442 25 N N 1.149 119.837 118.700 -0.020 0.000 2.515 25 N HA -0.046 4.697 4.740 0.006 0.000 0.191 25 N C -0.072 175.426 175.510 -0.020 0.000 1.182 25 N CA 0.700 53.808 53.050 0.096 0.000 0.879 25 N CB -0.011 38.611 38.487 0.224 0.000 0.984 25 N HN 0.481 nan 8.380 nan 0.000 0.453 26 N N -0.459 118.154 118.700 -0.144 0.000 2.250 26 N HA 0.064 4.808 4.740 0.006 0.000 0.190 26 N C -0.730 174.629 175.510 -0.252 0.000 1.116 26 N CA 0.070 53.001 53.050 -0.199 0.000 0.881 26 N CB 0.808 39.208 38.487 -0.146 0.000 1.006 26 N HN -0.072 nan 8.380 nan 0.000 0.491 27 D N 0.602 120.832 120.400 -0.283 0.000 2.823 27 D HA 0.305 4.949 4.640 0.006 0.000 0.255 27 D C -1.279 174.826 176.300 -0.325 0.000 1.257 27 D CA 0.030 53.874 54.000 -0.261 0.000 0.803 27 D CB 0.878 41.586 40.800 -0.154 0.000 1.384 27 D HN 0.146 nan 8.370 nan 0.000 0.541 28 A N 1.284 123.788 122.820 -0.527 0.000 2.374 28 A HA 0.828 5.151 4.320 0.006 0.000 0.317 28 A C -2.635 174.676 177.584 -0.456 0.000 1.094 28 A CA -1.492 50.183 52.037 -0.603 0.000 0.765 28 A CB 1.292 19.648 19.000 -1.073 0.000 1.268 28 A HN -0.015 nan 8.150 nan 0.000 0.438 29 P HA 0.363 nan 4.420 nan 0.000 0.271 29 P C -0.067 177.210 177.300 -0.039 0.000 1.220 29 P CA 0.141 63.173 63.100 -0.114 0.000 0.768 29 P CB 0.787 32.449 31.700 -0.065 0.000 0.848 30 A N 3.187 126.027 122.820 0.034 0.000 2.540 30 A HA 0.425 4.748 4.320 0.006 0.000 0.239 30 A C 1.544 179.195 177.584 0.113 0.000 1.061 30 A CA 0.787 52.902 52.037 0.131 0.000 0.758 30 A CB -1.123 17.960 19.000 0.139 0.000 0.991 30 A HN 0.893 nan 8.150 nan 0.000 0.502 31 G N 1.716 110.602 108.800 0.142 0.000 2.194 31 G HA2 -0.188 3.775 3.960 0.006 0.000 0.236 31 G HA3 -0.188 3.775 3.960 0.006 0.000 0.236 31 G C 0.525 175.482 174.900 0.095 0.000 0.987 31 G CA 0.474 45.633 45.100 0.098 0.000 0.635 31 G HN 1.110 nan 8.290 nan 0.000 0.520 32 T N 1.092 115.736 114.554 0.150 0.000 2.874 32 T HA 0.488 4.841 4.350 0.006 0.000 0.281 32 T C 0.645 175.459 174.700 0.190 0.000 0.994 32 T CA 0.141 62.331 62.100 0.150 0.000 1.015 32 T CB 0.666 69.603 68.868 0.115 0.000 1.028 32 T HN 0.690 nan 8.240 nan 0.000 0.523 33 N N 0.988 119.748 118.700 0.100 0.000 2.518 33 N HA 0.342 5.085 4.740 0.006 0.000 0.283 33 N C -0.723 174.779 175.510 -0.013 0.000 1.119 33 N CA -0.681 52.367 53.050 -0.003 0.000 0.983 33 N CB 0.647 39.117 38.487 -0.029 0.000 1.139 33 N HN 0.453 nan 8.380 nan 0.000 0.465 34 I N 2.036 122.440 120.570 -0.278 0.000 2.363 34 I HA 0.098 4.271 4.170 0.006 0.000 0.292 34 I C 0.445 176.425 176.117 -0.228 0.000 1.075 34 I CA -0.148 60.897 61.300 -0.426 0.000 1.333 34 I CB 0.281 37.791 38.000 -0.817 0.000 1.415 34 I HN 0.708 nan 8.210 nan 0.000 0.502 35 T N 2.350 116.836 114.554 -0.113 0.000 2.916 35 T HA 0.677 5.030 4.350 0.006 0.000 0.292 35 T C -0.715 173.944 174.700 -0.069 0.000 1.064 35 T CA -0.739 61.305 62.100 -0.094 0.000 1.011 35 T CB 1.794 70.629 68.868 -0.056 0.000 1.152 35 T HN 0.497 nan 8.240 nan 0.000 0.510 36 c N 2.275 120.833 118.600 -0.070 0.000 2.482 36 c HA 0.754 5.327 4.570 0.006 0.000 0.317 36 c C 0.872 174.938 174.090 -0.040 0.000 1.197 36 c CA -0.843 55.458 56.329 -0.047 0.000 1.432 36 c CB 0.996 43.470 42.510 -0.059 0.000 2.062 36 c HN 1.171 nan 8.230 nan 0.000 0.471 37 T N -0.615 113.924 114.554 -0.024 0.000 2.903 37 T HA 0.450 4.803 4.350 0.006 0.000 0.314 37 T C 1.229 175.914 174.700 -0.025 0.000 1.078 37 T CA 0.719 62.807 62.100 -0.021 0.000 1.114 37 T CB 0.564 69.426 68.868 -0.011 0.000 0.987 37 T HN 2.220 nan 8.240 nan 0.000 0.548 38 G N 1.736 110.522 108.800 -0.023 0.000 2.153 38 G HA2 -0.370 3.593 3.960 0.006 0.000 0.252 38 G HA3 -0.370 3.593 3.960 0.006 0.000 0.252 38 G C 0.407 175.289 174.900 -0.031 0.000 0.994 38 G CA 0.524 45.612 45.100 -0.021 0.000 0.698 38 G HN 1.642 nan 8.290 nan 0.000 0.521 39 N N -2.181 116.493 118.700 -0.043 0.000 2.754 39 N HA -0.141 4.603 4.740 0.006 0.000 0.248 39 N C 1.448 176.911 175.510 -0.078 0.000 1.093 39 N CA 2.124 55.139 53.050 -0.057 0.000 0.699 39 N CB -1.172 37.290 38.487 -0.042 0.000 1.016 39 N HN 1.622 nan 8.380 nan 0.000 0.552 40 A N -0.695 122.074 122.820 -0.085 0.000 2.119 40 A HA 0.167 4.490 4.320 0.006 0.000 0.216 40 A C 1.399 178.892 177.584 -0.152 0.000 1.152 40 A CA 1.113 53.083 52.037 -0.111 0.000 0.708 40 A CB -0.162 18.786 19.000 -0.087 0.000 0.805 40 A HN 1.177 nan 8.150 nan 0.000 0.460 41 c N -3.834 114.672 118.600 -0.157 0.000 3.421 41 c HA 0.498 5.071 4.570 0.006 0.000 0.194 41 c C -1.775 172.184 174.090 -0.219 0.000 1.418 41 c CA -1.293 54.906 56.329 -0.216 0.000 1.226 41 c CB 0.333 42.708 42.510 -0.225 0.000 1.875 41 c HN 0.245 nan 8.230 nan 0.000 0.561 42 P HA -0.075 nan 4.420 nan 0.000 0.221 42 P C 1.509 178.693 177.300 -0.193 0.000 1.150 42 P CA 1.708 64.709 63.100 -0.164 0.000 0.800 42 P CB 0.310 31.934 31.700 -0.127 0.000 0.787 43 E N -0.216 119.837 120.200 -0.245 0.000 2.152 43 E HA -0.047 4.306 4.350 0.006 0.000 0.192 43 E C 2.133 178.540 176.600 -0.321 0.000 0.983 43 E CA 0.703 56.940 56.400 -0.271 0.000 0.818 43 E CB -0.733 28.776 29.700 -0.318 0.000 0.758 43 E HN 0.131 nan 8.360 nan 0.000 0.467 44 V N 1.521 121.186 119.914 -0.416 0.000 2.379 44 V HA -0.201 3.923 4.120 0.006 0.000 0.245 44 V C 2.181 178.098 176.094 -0.295 0.000 1.044 44 V CA 1.579 63.583 62.300 -0.494 0.000 1.036 44 V CB -0.452 30.963 31.823 -0.680 0.000 0.664 44 V HN 0.209 nan 8.190 nan 0.000 0.453 45 E N 0.260 120.314 120.200 -0.243 0.000 2.118 45 E HA -0.297 4.056 4.350 0.006 0.000 0.195 45 E C 2.231 178.748 176.600 -0.138 0.000 0.992 45 E CA 1.487 57.785 56.400 -0.170 0.000 0.804 45 E CB -0.157 29.455 29.700 -0.147 0.000 0.741 45 E HN 0.545 nan 8.360 nan 0.000 0.458 46 K N 0.871 121.185 120.400 -0.144 0.000 2.209 46 K HA -0.045 4.279 4.320 0.006 0.000 0.204 46 K C 0.502 177.038 176.600 -0.107 0.000 1.048 46 K CA 0.730 56.948 56.287 -0.116 0.000 0.940 46 K CB 0.110 32.540 32.500 -0.116 0.000 0.729 46 K HN 0.023 nan 8.250 nan 0.000 0.451 47 A N 1.137 123.884 122.820 -0.121 0.000 2.271 47 A HA 0.138 4.462 4.320 0.006 0.000 0.288 47 A C -0.827 176.711 177.584 -0.076 0.000 1.094 47 A CA -0.456 51.525 52.037 -0.093 0.000 0.828 47 A CB 0.739 19.686 19.000 -0.089 0.000 1.091 47 A HN 0.358 nan 8.150 nan 0.000 0.493 48 D N 0.819 121.188 120.400 -0.051 0.000 2.517 48 D HA 0.439 5.082 4.640 0.006 0.000 0.220 48 D C -0.054 176.222 176.300 -0.040 0.000 1.158 48 D CA 0.361 54.337 54.000 -0.040 0.000 0.992 48 D CB -0.179 40.611 40.800 -0.018 0.000 1.058 48 D HN 0.636 nan 8.370 nan 0.000 0.516 49 A N 2.960 125.736 122.820 -0.072 0.000 2.271 49 A HA 0.678 5.001 4.320 0.006 0.000 0.317 49 A C 0.177 177.661 177.584 -0.166 0.000 1.245 49 A CA -0.594 51.393 52.037 -0.084 0.000 0.857 49 A CB 0.869 19.832 19.000 -0.061 0.000 1.175 49 A HN 0.490 nan 8.150 nan 0.000 0.512 50 T N -0.923 113.537 114.554 -0.157 0.000 2.901 50 T HA 0.707 5.060 4.350 0.006 0.000 0.293 50 T C -0.479 174.078 174.700 -0.238 0.000 1.084 50 T CA -0.621 61.376 62.100 -0.172 0.000 1.008 50 T CB 0.717 69.571 68.868 -0.022 0.000 1.170 50 T HN 0.225 nan 8.240 nan 0.000 0.509 51 F N 1.077 120.990 119.950 -0.060 0.000 2.495 51 F HA 0.369 4.899 4.527 0.005 0.000 0.365 51 F C 1.300 177.128 175.800 0.048 0.000 1.090 51 F CA -0.623 57.358 58.000 -0.032 0.000 1.235 51 F CB 0.428 39.388 39.000 -0.067 0.000 1.119 51 F HN 0.443 nan 8.300 nan 0.000 0.562 52 L N 2.380 123.753 121.223 0.250 0.000 2.262 52 L HA 0.096 4.440 4.340 0.006 0.000 0.197 52 L C -0.511 176.574 176.870 0.358 0.000 1.073 52 L CA 0.321 55.305 54.840 0.240 0.000 0.800 52 L CB 0.119 42.290 42.059 0.187 0.000 0.987 52 L HN 0.513 nan 8.230 nan 0.000 0.470 53 Y N -1.046 119.407 120.300 0.256 0.000 2.609 53 Y HA 0.579 5.133 4.550 0.006 0.000 0.342 53 Y C -0.944 175.172 175.900 0.359 0.000 1.058 53 Y CA -1.410 56.850 58.100 0.267 0.000 1.055 53 Y CB 2.216 40.818 38.460 0.237 0.000 1.292 53 Y HN -0.280 nan 8.280 nan 0.000 0.476 54 S N 3.892 119.323 115.700 -0.448 0.000 2.572 54 S HA 0.769 5.242 4.470 0.006 0.000 0.274 54 S C -1.976 172.326 174.600 -0.496 0.000 1.150 54 S CA -0.521 57.460 58.200 -0.366 0.000 0.944 54 S CB 0.309 63.273 63.200 -0.393 0.000 1.071 54 S HN 0.555 nan 8.310 nan 0.000 0.479 55 F N 1.251 120.996 119.950 -0.342 0.000 2.628 55 F HA 0.841 5.371 4.527 0.005 0.000 0.309 55 F C -0.804 174.936 175.800 -0.101 0.000 1.108 55 F CA -0.808 57.041 58.000 -0.252 0.000 0.971 55 F CB 1.403 40.290 39.000 -0.188 0.000 1.279 55 F HN 0.472 nan 8.300 nan 0.000 0.441 56 E N 1.633 121.898 120.200 0.109 0.000 2.291 56 E HA 0.339 4.693 4.350 0.006 0.000 0.276 56 E C -1.432 175.225 176.600 0.095 0.000 0.896 56 E CA -0.538 55.894 56.400 0.053 0.000 0.774 56 E CB 1.143 30.833 29.700 -0.017 0.000 1.227 56 E HN 0.705 nan 8.360 nan 0.000 0.413 57 D N 1.687 122.149 120.400 0.104 0.000 2.699 57 D HA -0.153 4.490 4.640 0.006 0.000 0.239 57 D C -0.805 175.559 176.300 0.106 0.000 1.136 57 D CA 1.023 55.080 54.000 0.095 0.000 0.668 57 D CB -1.280 39.560 40.800 0.065 0.000 1.060 57 D HN 0.220 nan 8.370 nan 0.000 0.429 58 S N -1.077 114.711 115.700 0.146 0.000 2.601 58 S HA 0.562 5.035 4.470 0.006 0.000 0.271 58 S C 1.524 176.174 174.600 0.085 0.000 1.305 58 S CA 0.197 58.469 58.200 0.119 0.000 1.022 58 S CB 1.477 64.762 63.200 0.141 0.000 0.940 58 S HN 0.654 nan 8.310 nan 0.000 0.525 59 G N 2.131 110.960 108.800 0.049 0.000 2.629 59 G HA2 -0.281 3.683 3.960 0.006 0.000 0.335 59 G HA3 -0.281 3.683 3.960 0.006 0.000 0.335 59 G C 1.030 175.958 174.900 0.048 0.000 1.347 59 G CA 0.542 45.660 45.100 0.029 0.000 0.979 59 G HN 0.746 nan 8.290 nan 0.000 0.534 60 V N 1.007 120.950 119.914 0.048 0.000 2.591 60 V HA 0.270 4.393 4.120 0.006 0.000 0.249 60 V C 2.414 178.566 176.094 0.096 0.000 1.053 60 V CA 2.489 64.827 62.300 0.063 0.000 1.068 60 V CB 0.112 31.966 31.823 0.052 0.000 0.689 60 V HN 1.339 nan 8.190 nan 0.000 0.462 61 G N -0.900 107.972 108.800 0.122 0.000 4.222 61 G HA2 0.257 4.220 3.960 0.006 0.000 0.301 61 G HA3 0.257 4.220 3.960 0.006 0.000 0.301 61 G C -0.332 174.651 174.900 0.138 0.000 1.171 61 G CA -0.165 45.025 45.100 0.150 0.000 0.937 61 G HN 0.377 nan 8.290 nan 0.000 0.557 62 D N 0.080 120.551 120.400 0.118 0.000 2.697 62 D HA -0.161 4.482 4.640 0.006 0.000 0.235 62 D C 0.884 177.268 176.300 0.141 0.000 1.167 62 D CA 0.561 54.630 54.000 0.114 0.000 0.656 62 D CB -1.536 39.321 40.800 0.095 0.000 1.025 62 D HN 0.261 nan 8.370 nan 0.000 0.419 63 V N 0.594 120.618 119.914 0.182 0.000 2.475 63 V HA 0.087 4.210 4.120 0.006 0.000 0.292 63 V C 1.149 177.475 176.094 0.386 0.000 1.003 63 V CA 0.768 63.237 62.300 0.282 0.000 1.120 63 V CB 0.772 32.772 31.823 0.294 0.000 0.937 63 V HN 0.234 nan 8.190 nan 0.000 0.476 64 T N 3.833 118.577 114.554 0.318 0.000 2.886 64 T HA 0.820 5.173 4.350 0.006 0.000 0.292 64 T C 0.338 174.944 174.700 -0.157 0.000 1.012 64 T CA 0.191 62.347 62.100 0.095 0.000 0.982 64 T CB 1.926 70.787 68.868 -0.011 0.000 1.018 64 T HN 1.170 nan 8.240 nan 0.000 0.451 65 G N 1.729 110.055 108.800 -0.789 0.000 2.404 65 G HA2 0.496 4.459 3.960 0.006 0.000 0.253 65 G HA3 0.496 4.459 3.960 0.006 0.000 0.253 65 G C -2.240 171.916 174.900 -1.239 0.000 1.253 65 G CA -0.512 44.038 45.100 -0.917 0.000 0.917 65 G HN 1.010 nan 8.290 nan 0.000 0.480 66 F N -1.656 117.798 119.950 -0.828 0.000 2.678 66 F HA 0.812 5.343 4.527 0.005 0.000 0.308 66 F C -1.630 174.152 175.800 -0.031 0.000 1.118 66 F CA -1.482 56.311 58.000 -0.345 0.000 0.959 66 F CB 1.580 40.573 39.000 -0.012 0.000 1.305 66 F HN 0.661 nan 8.300 nan 0.000 0.443 67 L N 3.213 124.695 121.223 0.432 0.000 2.272 67 L HA 0.902 5.245 4.340 0.006 0.000 0.289 67 L C -0.508 176.551 176.870 0.314 0.000 1.032 67 L CA -0.558 54.466 54.840 0.306 0.000 0.810 67 L CB 0.599 42.844 42.059 0.311 0.000 1.205 67 L HN 1.033 nan 8.230 nan 0.000 0.422 68 A N 4.749 127.712 122.820 0.239 0.000 2.330 68 A HA 0.760 5.083 4.320 0.006 0.000 0.329 68 A C -1.439 176.168 177.584 0.037 0.000 1.135 68 A CA -0.631 51.468 52.037 0.104 0.000 0.817 68 A CB 1.270 20.368 19.000 0.163 0.000 1.269 68 A HN 0.676 nan 8.150 nan 0.000 0.469 69 L N 1.262 122.485 121.223 0.000 0.000 2.313 69 L HA 0.581 4.924 4.340 0.006 0.000 0.283 69 L C -1.119 175.762 176.870 0.018 0.000 1.013 69 L CA -0.093 54.746 54.840 -0.003 0.000 0.816 69 L CB 1.537 43.572 42.059 -0.039 0.000 1.236 69 L HN 0.661 nan 8.230 nan 0.000 0.419 70 D N 3.344 123.763 120.400 0.033 0.000 2.454 70 D HA 0.253 4.896 4.640 0.006 0.000 0.247 70 D C 0.169 176.428 176.300 -0.068 0.000 1.129 70 D CA -0.171 53.832 54.000 0.005 0.000 0.877 70 D CB 0.810 41.633 40.800 0.038 0.000 1.082 70 D HN 0.527 nan 8.370 nan 0.000 0.537 71 N N 1.378 120.076 118.700 -0.004 0.000 2.216 71 N HA -0.095 4.648 4.740 0.006 0.000 0.183 71 N C 1.365 176.825 175.510 -0.083 0.000 1.017 71 N CA 0.959 54.013 53.050 0.006 0.000 0.861 71 N CB 0.181 38.720 38.487 0.087 0.000 0.986 71 N HN 0.401 nan 8.380 nan 0.000 0.428 72 T N 1.672 116.185 114.554 -0.069 0.000 2.746 72 T HA -0.031 4.323 4.350 0.006 0.000 0.267 72 T C 1.375 176.007 174.700 -0.114 0.000 1.039 72 T CA 1.000 63.054 62.100 -0.077 0.000 1.142 72 T CB -0.024 68.802 68.868 -0.070 0.000 0.866 72 T HN 0.289 nan 8.240 nan 0.000 0.444 73 N N 0.590 119.205 118.700 -0.141 0.000 2.254 73 N HA 0.084 4.828 4.740 0.006 0.000 0.190 73 N C -0.399 174.964 175.510 -0.244 0.000 1.107 73 N CA 0.136 53.097 53.050 -0.149 0.000 0.869 73 N CB 0.316 38.738 38.487 -0.108 0.000 0.983 73 N HN 0.455 nan 8.380 nan 0.000 0.487 74 K N 0.863 120.989 120.400 -0.455 0.000 3.898 74 K HA -0.143 4.181 4.320 0.006 0.000 0.282 74 K C -1.012 175.191 176.600 -0.660 0.000 1.014 74 K CA 0.490 56.166 56.287 -1.018 0.000 0.848 74 K CB -1.722 30.302 32.500 -0.793 0.000 1.469 74 K HN 0.222 nan 8.250 nan 0.000 0.446 75 L N 1.393 122.370 121.223 -0.409 0.000 2.409 75 L HA 0.617 4.960 4.340 0.006 0.000 0.262 75 L C 0.073 176.985 176.870 0.070 0.000 0.992 75 L CA -1.175 53.623 54.840 -0.069 0.000 0.817 75 L CB 2.061 44.117 42.059 -0.006 0.000 1.350 75 L HN 0.150 nan 8.230 nan 0.000 0.411 76 I N 2.807 123.440 120.570 0.104 0.000 2.354 76 I HA 0.329 4.502 4.170 0.006 0.000 0.286 76 I C -0.743 175.398 176.117 0.040 0.000 1.007 76 I CA -0.660 60.692 61.300 0.086 0.000 1.167 76 I CB 1.799 39.865 38.000 0.110 0.000 1.320 76 I HN 0.169 nan 8.210 nan 0.000 0.458 77 V N 7.314 127.208 119.914 -0.034 0.000 2.334 77 V HA 0.271 4.394 4.120 0.006 0.000 0.281 77 V C -0.214 175.809 176.094 -0.119 0.000 1.016 77 V CA -0.622 61.594 62.300 -0.140 0.000 0.832 77 V CB 1.776 33.326 31.823 -0.456 0.000 0.999 77 V HN 0.418 nan 8.190 nan 0.000 0.439 78 L N 5.293 126.461 121.223 -0.092 0.000 2.261 78 L HA 0.586 4.930 4.340 0.006 0.000 0.289 78 L C 0.289 176.883 176.870 -0.460 0.000 1.059 78 L CA 0.657 55.304 54.840 -0.322 0.000 0.816 78 L CB 1.400 43.103 42.059 -0.593 0.000 1.191 78 L HN 0.632 nan 8.230 nan 0.000 0.431 79 S N 5.544 120.837 115.700 -0.677 0.000 2.474 79 S HA 0.627 5.100 4.470 0.006 0.000 0.321 79 S C -0.832 173.366 174.600 -0.669 0.000 1.080 79 S CA -0.494 57.292 58.200 -0.689 0.000 1.106 79 S CB 0.055 62.658 63.200 -0.995 0.000 0.984 79 S HN 0.383 nan 8.310 nan 0.000 0.464 80 F N 3.853 123.677 119.950 -0.210 0.000 2.420 80 F HA 0.514 5.045 4.527 0.006 0.000 0.342 80 F C 0.952 176.620 175.800 -0.221 0.000 1.113 80 F CA -0.930 56.988 58.000 -0.136 0.000 1.059 80 F CB 0.953 39.922 39.000 -0.052 0.000 1.128 80 F HN 0.403 nan 8.300 nan 0.000 0.475 81 R N 1.593 122.014 120.500 -0.133 0.000 2.539 81 R HA 0.423 4.766 4.340 0.006 0.000 0.275 81 R C 0.520 176.633 176.300 -0.312 0.000 1.077 81 R CA -0.047 55.798 56.100 -0.424 0.000 1.097 81 R CB 0.864 30.855 30.300 -0.514 0.000 1.018 81 R HN 0.896 nan 8.270 nan 0.000 0.483 82 G N 0.783 109.353 108.800 -0.384 0.000 2.504 82 G HA2 -0.006 3.958 3.960 0.006 0.000 0.257 82 G HA3 -0.006 3.958 3.960 0.006 0.000 0.257 82 G C -0.457 174.347 174.900 -0.160 0.000 1.451 82 G CA -0.421 44.578 45.100 -0.170 0.000 1.059 82 G HN 0.596 nan 8.290 nan 0.000 0.550 83 S N -1.510 114.056 115.700 -0.223 0.000 2.592 83 S HA 0.183 4.656 4.470 0.006 0.000 0.271 83 S C 1.544 176.214 174.600 0.116 0.000 1.326 83 S CA -0.312 57.803 58.200 -0.143 0.000 1.024 83 S CB 1.328 64.353 63.200 -0.291 0.000 0.921 83 S HN 0.569 nan 8.310 nan 0.000 0.527 84 R N 2.205 122.773 120.500 0.113 0.000 2.189 84 R HA 0.143 4.486 4.340 0.006 0.000 0.218 84 R C 0.525 176.918 176.300 0.156 0.000 1.074 84 R CA 1.153 57.351 56.100 0.162 0.000 0.991 84 R CB -0.643 29.726 30.300 0.116 0.000 0.883 84 R HN 0.475 nan 8.270 nan 0.000 0.457 85 S N -0.038 115.757 115.700 0.158 0.000 2.395 85 S HA 0.349 4.822 4.470 0.006 0.000 0.207 85 S C 0.959 175.702 174.600 0.238 0.000 1.454 85 S CA -0.727 57.576 58.200 0.173 0.000 1.211 85 S CB -0.128 63.161 63.200 0.148 0.000 1.093 85 S HN 0.256 nan 8.310 nan 0.000 0.472 86 I N 2.759 123.482 120.570 0.255 0.000 2.208 86 I HA -0.199 3.974 4.170 0.006 0.000 0.245 86 I C 2.474 178.828 176.117 0.394 0.000 1.097 86 I CA 1.436 62.959 61.300 0.371 0.000 1.363 86 I CB -0.165 38.066 38.000 0.385 0.000 1.051 86 I HN 0.590 nan 8.210 nan 0.000 0.413 87 E N 0.708 121.068 120.200 0.266 0.000 2.058 87 E HA -0.259 4.094 4.350 0.006 0.000 0.194 87 E C 2.038 178.745 176.600 0.178 0.000 0.997 87 E CA 1.396 57.914 56.400 0.196 0.000 0.801 87 E CB -0.191 29.595 29.700 0.144 0.000 0.746 87 E HN 0.425 nan 8.360 nan 0.000 0.450 88 N N -0.440 118.375 118.700 0.192 0.000 2.188 88 N HA -0.175 4.569 4.740 0.006 0.000 0.184 88 N C 1.734 177.361 175.510 0.195 0.000 1.018 88 N CA 1.053 54.200 53.050 0.162 0.000 0.858 88 N CB -0.107 38.470 38.487 0.150 0.000 0.989 88 N HN 0.231 nan 8.380 nan 0.000 0.426 89 W N 1.866 123.216 121.300 0.082 0.000 2.381 89 W HA 0.008 4.672 4.660 0.007 0.000 0.301 89 W C 1.964 178.527 176.519 0.074 0.000 1.205 89 W CA 0.930 58.329 57.345 0.089 0.000 1.285 89 W CB -0.425 29.107 29.460 0.119 0.000 1.133 89 W HN -0.032 nan 8.180 nan 0.000 0.521 90 I N 0.927 121.513 120.570 0.027 0.000 2.127 90 I HA -0.269 3.904 4.170 0.006 0.000 0.241 90 I C 2.679 178.670 176.117 -0.210 0.000 1.075 90 I CA 1.941 63.112 61.300 -0.215 0.000 1.334 90 I CB -1.291 36.700 38.000 -0.015 0.000 1.040 90 I HN 0.194 nan 8.210 nan 0.000 0.405 91 G N 0.140 108.889 108.800 -0.086 0.000 2.470 91 G HA2 -0.195 3.768 3.960 0.006 0.000 0.220 91 G HA3 -0.195 3.768 3.960 0.006 0.000 0.220 91 G C 1.365 176.187 174.900 -0.129 0.000 1.121 91 G CA 0.673 45.723 45.100 -0.082 0.000 0.766 91 G HN 0.360 nan 8.290 nan 0.000 0.553 92 N N -0.349 118.262 118.700 -0.148 0.000 2.236 92 N HA 0.088 4.831 4.740 0.006 0.000 0.196 92 N C 0.181 175.546 175.510 -0.241 0.000 1.114 92 N CA -0.355 52.604 53.050 -0.151 0.000 0.859 92 N CB 0.671 39.126 38.487 -0.053 0.000 0.982 92 N HN 0.204 nan 8.380 nan 0.000 0.493 93 L N 3.238 124.243 121.223 -0.363 0.000 2.584 93 L HA 0.009 4.352 4.340 0.006 0.000 0.272 93 L C 0.450 177.061 176.870 -0.431 0.000 1.195 93 L CA -0.080 54.523 54.840 -0.395 0.000 0.920 93 L CB 0.059 41.781 42.059 -0.561 0.000 1.173 93 L HN 0.163 nan 8.230 nan 0.000 0.489 94 N N 3.852 122.364 118.700 -0.313 0.000 2.463 94 N HA 0.141 4.885 4.740 0.006 0.000 0.270 94 N C -0.176 175.192 175.510 -0.236 0.000 1.205 94 N CA -0.139 52.648 53.050 -0.439 0.000 0.974 94 N CB 0.656 38.979 38.487 -0.274 0.000 1.197 94 N HN 0.431 nan 8.380 nan 0.000 0.504 95 F N -1.152 118.658 119.950 -0.234 0.000 2.654 95 F HA 0.320 4.850 4.527 0.005 0.000 0.303 95 F C -0.005 175.806 175.800 0.018 0.000 1.099 95 F CA -1.005 56.877 58.000 -0.198 0.000 1.270 95 F CB -0.550 38.128 39.000 -0.538 0.000 1.024 95 F HN 0.235 nan 8.300 nan 0.000 0.548 96 D N 1.959 122.365 120.400 0.010 0.000 2.487 96 D HA 0.113 4.756 4.640 0.006 0.000 0.243 96 D C 0.313 176.573 176.300 -0.067 0.000 1.154 96 D CA 0.741 54.721 54.000 -0.034 0.000 0.876 96 D CB 1.117 41.839 40.800 -0.131 0.000 1.161 96 D HN 0.113 nan 8.370 nan 0.000 0.478 97 L N 2.469 123.685 121.223 -0.012 0.000 2.352 97 L HA 0.501 4.844 4.340 0.006 0.000 0.269 97 L C 0.544 177.365 176.870 -0.082 0.000 1.034 97 L CA -0.665 54.133 54.840 -0.070 0.000 0.806 97 L CB 1.268 43.251 42.059 -0.126 0.000 1.244 97 L HN 0.348 nan 8.230 nan 0.000 0.447 98 K N 0.808 121.153 120.400 -0.091 0.000 2.532 98 K HA 0.382 4.705 4.320 0.006 0.000 0.265 98 K C -1.286 175.254 176.600 -0.100 0.000 0.948 98 K CA -0.883 55.355 56.287 -0.082 0.000 0.842 98 K CB 2.083 34.542 32.500 -0.068 0.000 1.392 98 K HN 0.570 nan 8.250 nan 0.000 0.436 99 E N 3.352 123.496 120.200 -0.093 0.000 2.354 99 E HA 0.204 4.557 4.350 0.006 0.000 0.269 99 E C -0.180 176.343 176.600 -0.129 0.000 1.036 99 E CA -0.639 55.694 56.400 -0.112 0.000 0.876 99 E CB 0.467 30.113 29.700 -0.090 0.000 1.009 99 E HN 0.642 nan 8.360 nan 0.000 0.416 100 I N 0.886 121.345 120.570 -0.184 0.000 2.956 100 I HA 0.284 4.458 4.170 0.006 0.000 0.311 100 I C -0.014 175.974 176.117 -0.216 0.000 1.436 100 I CA -0.898 60.278 61.300 -0.207 0.000 0.872 100 I CB 0.453 38.270 38.000 -0.306 0.000 2.099 100 I HN 0.289 nan 8.210 nan 0.000 0.624 101 N N 2.577 121.185 118.700 -0.152 0.000 2.381 101 N HA -0.154 4.589 4.740 0.006 0.000 0.182 101 N C 1.051 176.484 175.510 -0.128 0.000 1.025 101 N CA 1.281 54.248 53.050 -0.139 0.000 0.888 101 N CB 0.035 38.464 38.487 -0.098 0.000 0.965 101 N HN 0.644 nan 8.380 nan 0.000 0.438 102 D N 1.782 122.121 120.400 -0.102 0.000 2.156 102 D HA -0.211 4.432 4.640 0.006 0.000 0.190 102 D C 2.034 178.278 176.300 -0.093 0.000 0.998 102 D CA 1.107 55.066 54.000 -0.069 0.000 0.842 102 D CB -0.651 40.127 40.800 -0.036 0.000 0.974 102 D HN 0.307 nan 8.370 nan 0.000 0.447 103 I N 0.650 121.138 120.570 -0.136 0.000 2.142 103 I HA -0.142 4.031 4.170 0.006 0.000 0.240 103 I C 1.221 177.073 176.117 -0.441 0.000 1.078 103 I CA 0.855 62.040 61.300 -0.192 0.000 1.343 103 I CB -0.180 37.720 38.000 -0.168 0.000 1.046 103 I HN 0.239 nan 8.210 nan 0.000 0.405 104 C N -1.774 117.230 119.300 -0.493 0.000 3.171 104 C HA 0.555 5.019 4.460 0.006 0.000 0.336 104 C C 0.058 174.867 174.990 -0.302 0.000 1.198 104 C CA -1.349 57.320 59.018 -0.581 0.000 1.319 104 C CB 0.930 27.976 27.740 -1.157 0.000 1.682 104 C HN 0.284 nan 8.230 nan 0.000 0.497 105 S N 0.903 116.486 115.700 -0.195 0.000 2.528 105 S HA 0.492 4.966 4.470 0.006 0.000 0.277 105 S C 1.384 175.933 174.600 -0.084 0.000 1.297 105 S CA 1.413 59.546 58.200 -0.113 0.000 1.052 105 S CB -0.015 63.145 63.200 -0.067 0.000 0.917 105 S HN 2.964 nan 8.310 nan 0.000 0.492 106 G N 3.103 111.857 108.800 -0.078 0.000 2.179 106 G HA2 -0.245 3.719 3.960 0.006 0.000 0.260 106 G HA3 -0.245 3.719 3.960 0.006 0.000 0.260 106 G C 0.322 175.182 174.900 -0.065 0.000 0.977 106 G CA 0.097 45.163 45.100 -0.056 0.000 0.641 106 G HN 0.960 nan 8.290 nan 0.000 0.533 107 C N 1.345 120.580 119.300 -0.109 0.000 2.452 107 C HA 0.789 5.252 4.460 0.006 0.000 0.379 107 C C 0.829 175.697 174.990 -0.203 0.000 1.275 107 C CA -0.633 58.302 59.018 -0.139 0.000 2.056 107 C CB 0.553 28.153 27.740 -0.233 0.000 2.506 107 C HN 0.528 nan 8.230 nan 0.000 0.560 108 R N 1.303 121.693 120.500 -0.182 0.000 2.750 108 R HA 0.733 5.077 4.340 0.006 0.000 0.281 108 R C -0.230 175.947 176.300 -0.205 0.000 0.972 108 R CA -0.316 55.669 56.100 -0.192 0.000 0.912 108 R CB 2.033 32.242 30.300 -0.151 0.000 1.187 108 R HN 0.903 nan 8.270 nan 0.000 0.464 109 G N 0.165 108.861 108.800 -0.172 0.000 2.563 109 G HA2 0.160 4.123 3.960 0.006 0.000 0.302 109 G HA3 0.160 4.123 3.960 0.006 0.000 0.302 109 G C -1.286 173.655 174.900 0.069 0.000 1.301 109 G CA -0.506 44.577 45.100 -0.030 0.000 0.965 109 G HN 0.597 nan 8.290 nan 0.000 0.480 110 H N 1.378 120.516 119.070 0.115 0.000 3.125 110 H HA -0.042 4.517 4.556 0.005 0.000 0.310 110 H C 0.871 176.181 175.328 -0.030 0.000 0.980 110 H CA 0.744 56.808 56.048 0.027 0.000 1.422 110 H CB 1.012 30.642 29.762 -0.219 0.000 1.432 110 H HN 0.697 nan 8.280 nan 0.000 0.577 111 D N 3.670 123.885 120.400 -0.308 0.000 2.092 111 D HA -0.140 4.503 4.640 0.006 0.000 0.193 111 D C 1.921 178.171 176.300 -0.083 0.000 0.994 111 D CA 1.584 55.476 54.000 -0.180 0.000 0.828 111 D CB -0.169 40.512 40.800 -0.199 0.000 0.963 111 D HN 0.864 nan 8.370 nan 0.000 0.450 112 G N 0.025 108.708 108.800 -0.195 0.000 2.480 112 G HA2 -0.269 3.694 3.960 0.006 0.000 0.216 112 G HA3 -0.269 3.694 3.960 0.006 0.000 0.216 112 G C 1.545 176.716 174.900 0.452 0.000 1.200 112 G CA 0.848 46.044 45.100 0.159 0.000 0.782 112 G HN 0.222 nan 8.290 nan 0.000 0.554 113 F N 1.338 121.658 119.950 0.616 0.000 2.102 113 F HA -0.022 4.508 4.527 0.005 0.000 0.298 113 F C 3.064 179.026 175.800 0.270 0.000 1.105 113 F CA 1.211 59.417 58.000 0.343 0.000 1.239 113 F CB -1.493 37.663 39.000 0.259 0.000 0.991 113 F HN 0.050 nan 8.300 nan 0.000 0.474 114 T N -0.545 114.266 114.554 0.430 0.000 2.708 114 T HA -0.160 4.193 4.350 0.006 0.000 0.266 114 T C 2.339 177.184 174.700 0.242 0.000 1.037 114 T CA 1.833 64.112 62.100 0.298 0.000 1.146 114 T CB -0.412 68.559 68.868 0.170 0.000 0.865 114 T HN 0.180 nan 8.240 nan 0.000 0.435 115 S N 0.762 116.571 115.700 0.182 0.000 2.368 115 S HA -0.083 4.391 4.470 0.006 0.000 0.224 115 S C 2.372 177.045 174.600 0.121 0.000 1.029 115 S CA 1.164 59.433 58.200 0.115 0.000 0.988 115 S CB -0.430 62.821 63.200 0.085 0.000 0.838 115 S HN 0.497 nan 8.310 nan 0.000 0.462 116 S N 0.561 116.377 115.700 0.194 0.000 2.368 116 S HA -0.131 4.343 4.470 0.006 0.000 0.225 116 S C 1.581 176.285 174.600 0.173 0.000 1.030 116 S CA 1.234 59.543 58.200 0.182 0.000 0.999 116 S CB -0.494 62.849 63.200 0.239 0.000 0.844 116 S HN 0.803 nan 8.310 nan 0.000 0.459 117 W N 2.157 123.493 121.300 0.061 0.000 2.358 117 W HA -0.173 4.490 4.660 0.005 0.000 0.303 117 W C 2.232 178.775 176.519 0.041 0.000 1.208 117 W CA 1.503 58.861 57.345 0.022 0.000 1.274 117 W CB -0.445 29.018 29.460 0.006 0.000 1.138 117 W HN 0.331 nan 8.180 nan 0.000 0.515 118 R N 1.121 121.510 120.500 -0.185 0.000 2.105 118 R HA -0.173 4.170 4.340 0.006 0.000 0.239 118 R C 2.622 178.734 176.300 -0.312 0.000 1.135 118 R CA 2.269 58.190 56.100 -0.298 0.000 0.967 118 R CB -1.028 29.226 30.300 -0.076 0.000 0.861 118 R HN 0.009 nan 8.270 nan 0.000 0.442 119 S N -0.724 114.865 115.700 -0.185 0.000 2.368 119 S HA -0.159 4.314 4.470 0.006 0.000 0.226 119 S C 1.571 176.047 174.600 -0.206 0.000 1.044 119 S CA 1.797 59.913 58.200 -0.139 0.000 1.062 119 S CB -0.234 62.935 63.200 -0.052 0.000 0.931 119 S HN 0.413 nan 8.310 nan 0.000 0.440 120 V N -1.194 118.542 119.914 -0.296 0.000 3.621 120 V HA 0.605 4.729 4.120 0.006 0.000 0.285 120 V C 1.781 177.541 176.094 -0.556 0.000 1.346 120 V CA 0.621 62.730 62.300 -0.317 0.000 1.104 120 V CB -0.370 31.336 31.823 -0.195 0.000 0.913 120 V HN 0.379 nan 8.190 nan 0.000 0.432 121 A N 0.604 122.893 122.820 -0.885 0.000 1.972 121 A HA -0.141 4.182 4.320 0.006 0.000 0.219 121 A C 1.947 179.271 177.584 -0.432 0.000 1.169 121 A CA 2.028 53.362 52.037 -1.172 0.000 0.635 121 A CB -0.490 17.710 19.000 -1.333 0.000 0.810 121 A HN 0.545 nan 8.150 nan 0.000 0.446 122 D N -0.806 119.425 120.400 -0.281 0.000 2.110 122 D HA -0.064 4.579 4.640 0.006 0.000 0.202 122 D C 2.066 178.300 176.300 -0.111 0.000 0.975 122 D CA 1.788 55.708 54.000 -0.134 0.000 0.839 122 D CB -0.511 40.222 40.800 -0.113 0.000 0.996 122 D HN 0.342 nan 8.370 nan 0.000 0.464 123 T N 1.818 116.279 114.554 -0.154 0.000 2.622 123 T HA -0.127 4.226 4.350 0.006 0.000 0.266 123 T C 2.256 176.851 174.700 -0.175 0.000 1.047 123 T CA 0.817 62.816 62.100 -0.169 0.000 1.159 123 T CB -0.504 68.252 68.868 -0.187 0.000 0.863 123 T HN 0.096 nan 8.240 nan 0.000 0.422 124 L N 0.534 121.657 121.223 -0.168 0.000 2.079 124 L HA -0.119 4.224 4.340 0.006 0.000 0.210 124 L C 2.827 179.728 176.870 0.052 0.000 1.081 124 L CA 1.389 56.177 54.840 -0.086 0.000 0.752 124 L CB -0.526 41.518 42.059 -0.025 0.000 0.896 124 L HN 0.217 nan 8.230 nan 0.000 0.433 125 R N -0.080 120.486 120.500 0.110 0.000 2.081 125 R HA -0.214 4.130 4.340 0.006 0.000 0.235 125 R C 2.424 178.782 176.300 0.098 0.000 1.131 125 R CA 1.447 57.663 56.100 0.193 0.000 0.960 125 R CB -0.252 30.175 30.300 0.211 0.000 0.856 125 R HN 0.324 nan 8.270 nan 0.000 0.436 126 Q N 0.977 120.786 119.800 0.015 0.000 2.030 126 Q HA -0.236 4.107 4.340 0.006 0.000 0.204 126 Q C 1.727 177.706 176.000 -0.036 0.000 0.986 126 Q CA 2.102 57.893 55.803 -0.019 0.000 0.843 126 Q CB -0.016 28.683 28.738 -0.066 0.000 0.904 126 Q HN 0.230 nan 8.270 nan 0.000 0.420 127 K N -0.493 119.858 120.400 -0.081 0.000 2.103 127 K HA -0.110 4.213 4.320 0.006 0.000 0.207 127 K C 2.060 178.662 176.600 0.003 0.000 1.048 127 K CA 1.315 57.555 56.287 -0.078 0.000 0.930 127 K CB -0.175 32.215 32.500 -0.183 0.000 0.716 127 K HN 0.061 nan 8.250 nan 0.000 0.444 128 V N 0.660 120.599 119.914 0.042 0.000 2.379 128 V HA -0.205 3.918 4.120 0.006 0.000 0.245 128 V C 1.949 178.010 176.094 -0.054 0.000 1.044 128 V CA 1.672 64.005 62.300 0.055 0.000 1.036 128 V CB -0.312 31.623 31.823 0.186 0.000 0.664 128 V HN 0.324 nan 8.190 nan 0.000 0.453 129 E N -0.003 120.173 120.200 -0.040 0.000 2.077 129 E HA -0.237 4.116 4.350 0.006 0.000 0.193 129 E C 1.969 178.527 176.600 -0.070 0.000 0.989 129 E CA 1.513 57.860 56.400 -0.087 0.000 0.800 129 E CB -0.122 29.589 29.700 0.018 0.000 0.746 129 E HN 0.590 nan 8.360 nan 0.000 0.452 130 D N 0.151 120.531 120.400 -0.034 0.000 2.123 130 D HA -0.174 4.469 4.640 0.006 0.000 0.196 130 D C 1.841 178.133 176.300 -0.013 0.000 0.992 130 D CA 1.354 55.339 54.000 -0.025 0.000 0.833 130 D CB -0.346 40.444 40.800 -0.016 0.000 0.954 130 D HN 0.204 nan 8.370 nan 0.000 0.455 131 A N 0.658 123.487 122.820 0.016 0.000 1.902 131 A HA -0.143 4.180 4.320 0.006 0.000 0.217 131 A C 2.557 180.181 177.584 0.067 0.000 1.181 131 A CA 1.283 53.378 52.037 0.096 0.000 0.623 131 A CB -0.751 18.303 19.000 0.091 0.000 0.818 131 A HN 0.151 nan 8.150 nan 0.000 0.443 132 V N 1.340 121.217 119.914 -0.062 0.000 2.295 132 V HA -0.317 3.806 4.120 0.006 0.000 0.246 132 V C 2.718 178.767 176.094 -0.075 0.000 1.049 132 V CA 2.373 64.609 62.300 -0.107 0.000 1.024 132 V CB -0.986 30.643 31.823 -0.323 0.000 0.648 132 V HN 0.811 nan 8.190 nan 0.000 0.447 133 R N 0.743 121.195 120.500 -0.079 0.000 2.148 133 R HA -0.171 4.172 4.340 0.006 0.000 0.227 133 R C 2.016 178.241 176.300 -0.124 0.000 1.103 133 R CA 1.757 57.814 56.100 -0.072 0.000 0.983 133 R CB -0.415 29.854 30.300 -0.051 0.000 0.874 133 R HN 0.505 nan 8.270 nan 0.000 0.451 134 E N 1.219 121.309 120.200 -0.184 0.000 2.112 134 E HA -0.090 4.263 4.350 0.006 0.000 0.190 134 E C 0.020 176.192 176.600 -0.713 0.000 0.979 134 E CA 0.911 57.076 56.400 -0.392 0.000 0.814 134 E CB 0.321 29.791 29.700 -0.383 0.000 0.762 134 E HN 0.512 nan 8.360 nan 0.000 0.460 135 H N -0.467 118.458 119.070 -0.242 0.000 2.380 135 H HA 0.186 4.745 4.556 0.006 0.000 0.231 135 H C -2.037 173.171 175.328 -0.200 0.000 1.415 135 H CA -1.476 54.316 56.048 -0.426 0.000 1.433 135 H CB 1.203 30.388 29.762 -0.962 0.000 1.544 135 H HN 0.207 nan 8.280 nan 0.000 0.503 136 P HA -0.099 nan 4.420 nan 0.000 0.230 136 P C 0.804 178.168 177.300 0.106 0.000 1.158 136 P CA 0.873 63.994 63.100 0.034 0.000 0.769 136 P CB 0.389 32.094 31.700 0.008 0.000 0.807 137 D N -2.456 118.042 120.400 0.164 0.000 2.350 137 D HA -0.066 4.577 4.640 0.006 0.000 0.213 137 D C 0.304 176.818 176.300 0.356 0.000 1.031 137 D CA -0.100 54.036 54.000 0.228 0.000 0.861 137 D CB -0.750 40.176 40.800 0.210 0.000 0.926 137 D HN 0.084 nan 8.370 nan 0.000 0.520 138 Y N 1.679 122.029 120.300 0.083 0.000 2.304 138 Y HA 0.280 4.833 4.550 0.005 0.000 0.327 138 Y C 1.157 177.095 175.900 0.063 0.000 1.209 138 Y CA -1.596 56.544 58.100 0.066 0.000 1.299 138 Y CB 0.614 39.106 38.460 0.053 0.000 1.249 138 Y HN -0.151 nan 8.280 nan 0.000 0.519 139 R N 2.190 122.793 120.500 0.171 0.000 2.254 139 R HA 0.543 4.886 4.340 0.006 0.000 0.318 139 R C -1.604 174.768 176.300 0.120 0.000 1.031 139 R CA -0.448 55.729 56.100 0.128 0.000 0.905 139 R CB 0.476 30.831 30.300 0.092 0.000 1.050 139 R HN 0.491 nan 8.270 nan 0.000 0.456 140 V N 5.450 125.440 119.914 0.127 0.000 2.498 140 V HA 0.265 4.389 4.120 0.006 0.000 0.279 140 V C -0.248 175.872 176.094 0.044 0.000 1.048 140 V CA -0.386 61.986 62.300 0.118 0.000 0.967 140 V CB 1.439 33.375 31.823 0.188 0.000 0.988 140 V HN 0.554 nan 8.190 nan 0.000 0.473 141 V N 5.716 125.659 119.914 0.049 0.000 2.524 141 V HA 0.482 4.605 4.120 0.006 0.000 0.297 141 V C -0.937 175.256 176.094 0.164 0.000 1.035 141 V CA -0.525 61.746 62.300 -0.048 0.000 0.867 141 V CB 1.672 33.253 31.823 -0.404 0.000 1.004 141 V HN 0.603 nan 8.190 nan 0.000 0.426 142 F N 2.472 122.385 119.950 -0.062 0.000 2.443 142 F HA 0.843 5.374 4.527 0.005 0.000 0.335 142 F C 0.525 176.340 175.800 0.026 0.000 1.104 142 F CA -0.846 57.154 58.000 0.000 0.000 1.013 142 F CB 1.975 41.021 39.000 0.077 0.000 1.136 142 F HN 0.472 nan 8.300 nan 0.000 0.470 143 T N 0.590 115.277 114.554 0.221 0.000 2.792 143 T HA 0.828 5.181 4.350 0.006 0.000 0.303 143 T C -0.816 174.021 174.700 0.228 0.000 1.310 143 T CA -0.292 61.944 62.100 0.228 0.000 1.007 143 T CB 1.938 70.924 68.868 0.196 0.000 1.335 143 T HN 1.058 nan 8.240 nan 0.000 0.504 144 G N 1.298 110.262 108.800 0.273 0.000 2.340 144 G HA2 0.399 4.362 3.960 0.006 0.000 0.298 144 G HA3 0.399 4.362 3.960 0.006 0.000 0.298 144 G C -2.105 172.968 174.900 0.288 0.000 1.498 144 G CA -0.696 44.538 45.100 0.223 0.000 0.847 144 G HN 0.942 nan 8.290 nan 0.000 0.594 145 H N 0.646 119.784 119.070 0.112 0.000 2.489 145 H HA 0.710 5.269 4.556 0.005 0.000 0.343 145 H C 0.675 176.033 175.328 0.050 0.000 1.086 145 H CA 0.698 56.798 56.048 0.087 0.000 1.198 145 H CB 1.828 31.648 29.762 0.096 0.000 1.490 145 H HN 1.132 nan 8.280 nan 0.000 0.504 146 S N 2.155 117.571 115.700 -0.474 0.000 4.069 146 S HA -0.325 4.149 4.470 0.006 0.000 0.626 146 S C 1.401 175.822 174.600 -0.298 0.000 2.000 146 S CA 1.090 59.101 58.200 -0.316 0.000 4.174 146 S CB -1.237 61.729 63.200 -0.389 0.000 0.210 146 S HN 0.694 nan 8.310 nan 0.000 0.602 147 L N 2.768 123.648 121.223 -0.572 0.000 2.265 147 L HA 0.195 4.538 4.340 0.006 0.000 0.215 147 L C 2.165 178.806 176.870 -0.382 0.000 1.117 147 L CA 2.886 57.370 54.840 -0.593 0.000 0.782 147 L CB -1.195 40.356 42.059 -0.847 0.000 0.914 147 L HN 0.654 nan 8.230 nan 0.000 0.441 148 G N -0.984 107.678 108.800 -0.229 0.000 2.403 148 G HA2 -0.137 3.827 3.960 0.006 0.000 0.216 148 G HA3 -0.137 3.827 3.960 0.006 0.000 0.216 148 G C 1.490 176.341 174.900 -0.081 0.000 1.154 148 G CA 0.392 45.437 45.100 -0.091 0.000 0.784 148 G HN 0.558 nan 8.290 nan 0.000 0.538 149 G N 0.853 109.610 108.800 -0.072 0.000 2.443 149 G HA2 0.124 4.087 3.960 0.006 0.000 0.219 149 G HA3 0.124 4.087 3.960 0.006 0.000 0.219 149 G C 1.885 176.703 174.900 -0.138 0.000 1.131 149 G CA 1.410 46.481 45.100 -0.049 0.000 0.775 149 G HN 0.591 nan 8.290 nan 0.000 0.547 150 A N 0.829 123.496 122.820 -0.255 0.000 1.854 150 A HA 0.166 4.489 4.320 0.006 0.000 0.214 150 A C 2.374 179.777 177.584 -0.302 0.000 1.192 150 A CA 1.028 52.873 52.037 -0.320 0.000 0.611 150 A CB -0.465 18.080 19.000 -0.757 0.000 0.832 150 A HN 0.304 nan 8.150 nan 0.000 0.442 151 L N -0.413 120.562 121.223 -0.414 0.000 2.081 151 L HA -0.279 4.064 4.340 0.006 0.000 0.212 151 L C 3.061 179.438 176.870 -0.822 0.000 1.080 151 L CA 1.230 55.703 54.840 -0.611 0.000 0.754 151 L CB -0.629 40.944 42.059 -0.811 0.000 0.893 151 L HN 0.462 nan 8.230 nan 0.000 0.433 152 A N -0.382 122.128 122.820 -0.518 0.000 1.877 152 A HA -0.199 4.124 4.320 0.006 0.000 0.216 152 A C 2.386 179.943 177.584 -0.045 0.000 1.186 152 A CA 2.339 54.301 52.037 -0.125 0.000 0.620 152 A CB -0.977 18.105 19.000 0.137 0.000 0.822 152 A HN 0.388 nan 8.150 nan 0.000 0.443 153 T N -0.337 114.160 114.554 -0.094 0.000 2.684 153 T HA -0.130 4.223 4.350 0.006 0.000 0.267 153 T C 1.850 176.505 174.700 -0.075 0.000 1.036 153 T CA 1.696 63.748 62.100 -0.081 0.000 1.148 153 T CB -0.428 68.392 68.868 -0.079 0.000 0.863 153 T HN 0.139 nan 8.240 nan 0.000 0.436 154 V N 1.307 121.157 119.914 -0.106 0.000 2.453 154 V HA -0.062 4.061 4.120 0.006 0.000 0.247 154 V C 2.786 178.664 176.094 -0.360 0.000 1.048 154 V CA 1.496 63.767 62.300 -0.047 0.000 1.049 154 V CB -0.992 30.860 31.823 0.048 0.000 0.672 154 V HN 0.523 nan 8.190 nan 0.000 0.457 155 A N 0.391 122.740 122.820 -0.786 0.000 1.929 155 A HA 0.025 4.348 4.320 0.006 0.000 0.216 155 A C 2.396 179.879 177.584 -0.170 0.000 1.176 155 A CA 1.575 52.862 52.037 -1.250 0.000 0.628 155 A CB -1.052 16.844 19.000 -1.841 0.000 0.816 155 A HN 0.494 nan 8.150 nan 0.000 0.444 156 G N -0.238 108.581 108.800 0.031 0.000 2.418 156 G HA2 -0.018 3.946 3.960 0.006 0.000 0.217 156 G HA3 -0.018 3.946 3.960 0.006 0.000 0.217 156 G C 1.717 176.576 174.900 -0.067 0.000 1.158 156 G CA 1.417 46.466 45.100 -0.084 0.000 0.771 156 G HN 0.770 nan 8.290 nan 0.000 0.545 157 A N 0.471 123.301 122.820 0.016 0.000 1.969 157 A HA -0.011 4.313 4.320 0.006 0.000 0.218 157 A C 2.087 179.790 177.584 0.198 0.000 1.169 157 A CA 2.116 54.250 52.037 0.161 0.000 0.635 157 A CB -0.369 18.849 19.000 0.364 0.000 0.810 157 A HN 0.343 nan 8.150 nan 0.000 0.445 158 D N -0.081 120.411 120.400 0.153 0.000 2.123 158 D HA -0.047 4.597 4.640 0.006 0.000 0.200 158 D C 1.748 178.174 176.300 0.210 0.000 0.976 158 D CA 0.990 55.122 54.000 0.221 0.000 0.831 158 D CB -0.126 40.891 40.800 0.361 0.000 0.974 158 D HN 0.391 nan 8.370 nan 0.000 0.469 159 L N -0.273 121.067 121.223 0.194 0.000 2.509 159 L HA 0.172 4.515 4.340 0.006 0.000 0.222 159 L C 1.280 178.134 176.870 -0.028 0.000 1.123 159 L CA -0.024 54.922 54.840 0.176 0.000 0.856 159 L CB -0.089 42.172 42.059 0.337 0.000 0.985 159 L HN -0.118 nan 8.230 nan 0.000 0.456 160 R N 0.107 120.557 120.500 -0.084 0.000 2.827 160 R HA 0.218 4.562 4.340 0.006 0.000 0.269 160 R C 1.129 177.345 176.300 -0.140 0.000 1.048 160 R CA 0.892 56.880 56.100 -0.186 0.000 1.173 160 R CB 0.122 30.341 30.300 -0.135 0.000 1.070 160 R HN 0.238 nan 8.270 nan 0.000 0.498 161 G N 0.883 109.572 108.800 -0.184 0.000 2.136 161 G HA2 -0.298 3.665 3.960 0.006 0.000 0.242 161 G HA3 -0.298 3.665 3.960 0.006 0.000 0.242 161 G C 0.163 174.996 174.900 -0.112 0.000 0.989 161 G CA 0.412 45.446 45.100 -0.111 0.000 0.682 161 G HN 0.715 nan 8.290 nan 0.000 0.522 162 N N -0.165 118.407 118.700 -0.213 0.000 2.273 162 N HA 0.460 5.203 4.740 0.006 0.000 0.231 162 N C 1.657 177.132 175.510 -0.059 0.000 1.134 162 N CA 1.239 54.218 53.050 -0.118 0.000 0.856 162 N CB 0.265 38.711 38.487 -0.067 0.000 1.068 162 N HN 1.164 nan 8.380 nan 0.000 0.510 163 G N -0.091 108.661 108.800 -0.080 0.000 2.259 163 G HA2 -0.235 3.729 3.960 0.006 0.000 0.217 163 G HA3 -0.235 3.729 3.960 0.006 0.000 0.217 163 G C -0.423 174.542 174.900 0.108 0.000 1.001 163 G CA 0.202 45.333 45.100 0.051 0.000 0.627 163 G HN 0.371 nan 8.290 nan 0.000 0.501 164 Y N 0.889 121.201 120.300 0.020 0.000 2.462 164 Y HA 0.812 5.365 4.550 0.005 0.000 0.346 164 Y C -0.557 175.335 175.900 -0.015 0.000 0.976 164 Y CA -2.377 55.732 58.100 0.015 0.000 1.044 164 Y CB 0.967 39.447 38.460 0.033 0.000 1.230 164 Y HN -0.055 nan 8.280 nan 0.000 0.455 165 D N 2.879 123.291 120.400 0.020 0.000 2.362 165 D HA 0.390 5.033 4.640 0.006 0.000 0.242 165 D C -0.446 175.830 176.300 -0.040 0.000 1.132 165 D CA 0.289 54.254 54.000 -0.059 0.000 0.907 165 D CB 1.255 42.047 40.800 -0.012 0.000 1.195 165 D HN 0.646 nan 8.370 nan 0.000 0.429 166 I N 1.690 122.166 120.570 -0.156 0.000 2.476 166 I HA 0.116 4.289 4.170 0.006 0.000 0.281 166 I C -0.641 175.342 176.117 -0.224 0.000 1.040 166 I CA -0.880 60.269 61.300 -0.252 0.000 1.094 166 I CB 1.614 39.298 38.000 -0.525 0.000 1.219 166 I HN -0.034 nan 8.210 nan 0.000 0.450 167 D N 5.371 125.704 120.400 -0.112 0.000 2.302 167 D HA 0.356 4.999 4.640 0.006 0.000 0.248 167 D C -0.332 175.924 176.300 -0.073 0.000 1.094 167 D CA 0.016 53.979 54.000 -0.062 0.000 0.897 167 D CB 2.348 43.237 40.800 0.150 0.000 1.200 167 D HN 0.043 nan 8.370 nan 0.000 0.429 168 V N 3.037 122.866 119.914 -0.142 0.000 2.409 168 V HA 0.324 4.448 4.120 0.006 0.000 0.291 168 V C -0.665 175.354 176.094 -0.124 0.000 1.020 168 V CA -0.763 61.505 62.300 -0.054 0.000 0.848 168 V CB 0.747 32.521 31.823 -0.081 0.000 0.990 168 V HN 0.313 nan 8.190 nan 0.000 0.430 169 F N 3.321 123.271 119.950 -0.000 0.000 2.332 169 F HA 0.539 5.069 4.527 0.005 0.000 0.368 169 F C 0.753 176.479 175.800 -0.124 0.000 1.110 169 F CA -0.485 57.502 58.000 -0.023 0.000 1.087 169 F CB 1.652 40.713 39.000 0.103 0.000 1.235 169 F HN 0.475 nan 8.300 nan 0.000 0.470 170 S N 2.457 118.048 115.700 -0.182 0.000 2.472 170 S HA 0.700 5.174 4.470 0.006 0.000 0.303 170 S C -1.346 172.962 174.600 -0.487 0.000 1.099 170 S CA -0.718 57.374 58.200 -0.180 0.000 1.077 170 S CB 0.902 64.039 63.200 -0.105 0.000 1.031 170 S HN 0.383 nan 8.310 nan 0.000 0.487 171 Y N 0.788 121.025 120.300 -0.105 0.000 2.326 171 Y HA 0.586 5.139 4.550 0.005 0.000 0.331 171 Y C 1.149 176.766 175.900 -0.472 0.000 0.962 171 Y CA -0.341 57.526 58.100 -0.388 0.000 1.167 171 Y CB 1.448 39.633 38.460 -0.459 0.000 1.148 171 Y HN 1.180 nan 8.280 nan 0.000 0.463 172 G N 1.959 110.578 108.800 -0.301 0.000 2.323 172 G HA2 -0.116 3.847 3.960 0.006 0.000 0.292 172 G HA3 -0.116 3.847 3.960 0.006 0.000 0.292 172 G C 0.175 175.160 174.900 0.142 0.000 1.040 172 G CA 0.159 45.348 45.100 0.148 0.000 0.942 172 G HN 0.971 nan 8.290 nan 0.000 0.506 173 A N 0.515 123.372 122.820 0.062 0.000 2.340 173 A HA 0.812 5.135 4.320 0.006 0.000 0.268 173 A C -0.940 176.748 177.584 0.173 0.000 1.100 173 A CA -1.025 51.049 52.037 0.063 0.000 0.803 173 A CB 0.902 19.905 19.000 0.005 0.000 1.043 173 A HN 0.295 nan 8.150 nan 0.000 0.488 174 P HA 0.189 nan 4.420 nan 0.000 0.274 174 P C -0.501 176.917 177.300 0.196 0.000 1.256 174 P CA -0.343 62.872 63.100 0.192 0.000 0.795 174 P CB 0.541 32.396 31.700 0.258 0.000 1.038 175 R N -0.257 120.254 120.500 0.019 0.000 2.738 175 R HA 0.233 4.576 4.340 0.006 0.000 0.268 175 R C 0.742 177.204 176.300 0.269 0.000 1.062 175 R CA -0.398 55.647 56.100 -0.092 0.000 1.158 175 R CB 0.138 30.254 30.300 -0.307 0.000 1.046 175 R HN 0.264 nan 8.270 nan 0.000 0.493 176 V N -0.047 120.088 119.914 0.368 0.000 3.485 176 V HA 0.317 4.441 4.120 0.006 0.000 0.280 176 V C 0.173 176.640 176.094 0.622 0.000 1.495 176 V CA 1.048 63.681 62.300 0.555 0.000 1.018 176 V CB 1.029 33.101 31.823 0.414 0.000 0.818 176 V HN 0.990 nan 8.190 nan 0.000 0.436 177 G N 0.458 109.561 108.800 0.505 0.000 2.488 177 G HA2 0.263 4.226 3.960 0.006 0.000 0.301 177 G HA3 0.263 4.226 3.960 0.006 0.000 0.301 177 G C -0.939 173.998 174.900 0.061 0.000 1.339 177 G CA -0.130 45.147 45.100 0.296 0.000 0.803 177 G HN 0.290 nan 8.290 nan 0.000 0.482 178 N N -0.655 118.020 118.700 -0.042 0.000 2.290 178 N HA 0.173 4.917 4.740 0.006 0.000 0.269 178 N C 1.252 176.797 175.510 0.058 0.000 1.295 178 N CA -0.290 52.721 53.050 -0.066 0.000 0.932 178 N CB 0.509 38.935 38.487 -0.102 0.000 1.128 178 N HN 0.501 nan 8.380 nan 0.000 0.532 179 R N -0.853 119.670 120.500 0.037 0.000 2.096 179 R HA 0.051 4.395 4.340 0.006 0.000 0.235 179 R C 2.054 178.409 176.300 0.091 0.000 1.127 179 R CA 1.797 57.931 56.100 0.056 0.000 0.968 179 R CB -0.937 29.382 30.300 0.032 0.000 0.861 179 R HN 0.739 nan 8.270 nan 0.000 0.440 180 A N -0.536 122.342 122.820 0.097 0.000 1.930 180 A HA -0.142 4.182 4.320 0.006 0.000 0.217 180 A C 1.958 179.692 177.584 0.252 0.000 1.175 180 A CA 1.073 53.185 52.037 0.125 0.000 0.627 180 A CB -0.663 18.378 19.000 0.068 0.000 0.815 180 A HN 0.407 nan 8.150 nan 0.000 0.443 181 F N 0.993 120.975 119.950 0.055 0.000 2.113 181 F HA 0.005 4.535 4.527 0.005 0.000 0.297 181 F C 2.592 178.486 175.800 0.155 0.000 1.103 181 F CA 0.631 58.698 58.000 0.112 0.000 1.248 181 F CB -0.903 38.135 39.000 0.065 0.000 0.999 181 F HN 0.252 nan 8.300 nan 0.000 0.475 182 A N -0.075 122.804 122.820 0.099 0.000 1.940 182 A HA -0.226 4.097 4.320 0.006 0.000 0.219 182 A C 2.154 179.739 177.584 0.002 0.000 1.176 182 A CA 1.959 53.983 52.037 -0.022 0.000 0.631 182 A CB -0.861 18.155 19.000 0.028 0.000 0.814 182 A HN 0.543 nan 8.150 nan 0.000 0.446 183 E N -1.492 118.752 120.200 0.073 0.000 2.047 183 E HA -0.144 4.209 4.350 0.006 0.000 0.191 183 E C 1.757 178.391 176.600 0.056 0.000 0.987 183 E CA 1.193 57.627 56.400 0.058 0.000 0.799 183 E CB -0.287 29.462 29.700 0.083 0.000 0.752 183 E HN 0.684 nan 8.360 nan 0.000 0.449 184 F N 1.626 121.585 119.950 0.016 0.000 2.065 184 F HA -0.231 4.299 4.527 0.005 0.000 0.298 184 F C 1.918 177.691 175.800 -0.045 0.000 1.112 184 F CA 1.470 59.487 58.000 0.029 0.000 1.212 184 F CB -0.260 38.831 39.000 0.153 0.000 0.975 184 F HN -0.081 nan 8.300 nan 0.000 0.476 185 L N -0.476 120.601 121.223 -0.243 0.000 2.187 185 L HA -0.243 4.100 4.340 0.006 0.000 0.213 185 L C 2.271 178.962 176.870 -0.299 0.000 1.100 185 L CA 1.718 56.346 54.840 -0.354 0.000 0.765 185 L CB -1.074 40.767 42.059 -0.364 0.000 0.904 185 L HN 0.197 nan 8.230 nan 0.000 0.437 186 T N -0.883 113.544 114.554 -0.211 0.000 2.857 186 T HA -0.098 4.255 4.350 0.006 0.000 0.266 186 T C 1.676 176.259 174.700 -0.195 0.000 1.048 186 T CA 1.601 63.598 62.100 -0.172 0.000 1.139 186 T CB -0.020 68.785 68.868 -0.104 0.000 0.874 186 T HN 0.360 nan 8.240 nan 0.000 0.455 187 V N -0.883 118.895 119.914 -0.226 0.000 3.660 187 V HA 0.296 4.419 4.120 0.006 0.000 0.276 187 V C 0.881 176.812 176.094 -0.272 0.000 1.317 187 V CA -0.365 61.815 62.300 -0.200 0.000 1.097 187 V CB -0.676 31.068 31.823 -0.131 0.000 0.863 187 V HN 0.309 nan 8.190 nan 0.000 0.438 188 Q N 2.880 122.415 119.800 -0.442 0.000 2.286 188 Q HA 0.179 4.522 4.340 0.006 0.000 0.290 188 Q C 0.417 176.249 176.000 -0.281 0.000 1.049 188 Q CA 0.687 56.200 55.803 -0.484 0.000 0.923 188 Q CB 0.774 29.040 28.738 -0.786 0.000 1.183 188 Q HN 0.778 nan 8.270 nan 0.000 0.383 189 T N 0.164 114.600 114.554 -0.197 0.000 2.862 189 T HA 0.635 4.989 4.350 0.006 0.000 0.276 189 T C 0.728 175.346 174.700 -0.136 0.000 0.974 189 T CA -0.021 61.995 62.100 -0.140 0.000 0.966 189 T CB 1.484 70.296 68.868 -0.093 0.000 1.072 189 T HN 0.983 nan 8.240 nan 0.000 0.538 190 G N -0.849 107.881 108.800 -0.116 0.000 2.207 190 G HA2 0.425 4.388 3.960 0.006 0.000 0.216 190 G HA3 0.425 4.388 3.960 0.006 0.000 0.216 190 G C 0.553 175.368 174.900 -0.142 0.000 1.053 190 G CA -0.046 44.981 45.100 -0.122 0.000 0.764 190 G HN 2.401 nan 8.290 nan 0.000 0.495 191 G N -2.132 106.591 108.800 -0.129 0.000 2.428 191 G HA2 0.510 4.474 3.960 0.006 0.000 0.681 191 G HA3 0.510 4.474 3.960 0.006 0.000 0.681 191 G C -0.558 174.227 174.900 -0.192 0.000 1.340 191 G CA 0.113 45.129 45.100 -0.141 0.000 0.915 191 G HN 1.414 nan 8.290 nan 0.000 0.645 192 T N 1.023 115.438 114.554 -0.231 0.000 2.792 192 T HA 0.546 4.899 4.350 0.006 0.000 0.280 192 T C -0.033 174.349 174.700 -0.529 0.000 0.990 192 T CA -0.416 61.442 62.100 -0.404 0.000 0.960 192 T CB 1.603 70.164 68.868 -0.511 0.000 0.939 192 T HN 1.196 nan 8.240 nan 0.000 0.439 193 L N 4.279 125.209 121.223 -0.487 0.000 2.281 193 L HA 0.452 4.795 4.340 0.006 0.000 0.285 193 L C -1.453 175.100 176.870 -0.529 0.000 1.074 193 L CA -0.376 54.218 54.840 -0.410 0.000 0.817 193 L CB -0.205 41.687 42.059 -0.278 0.000 1.168 193 L HN 0.584 nan 8.230 nan 0.000 0.434 194 Y N 5.122 125.191 120.300 -0.386 0.000 2.593 194 Y HA 0.435 4.988 4.550 0.005 0.000 0.331 194 Y C 0.280 176.024 175.900 -0.258 0.000 0.986 194 Y CA -0.422 57.492 58.100 -0.310 0.000 1.262 194 Y CB 0.566 38.685 38.460 -0.568 0.000 1.098 194 Y HN 0.562 nan 8.280 nan 0.000 0.506 195 R N 4.578 125.097 120.500 0.032 0.000 2.235 195 R HA 0.489 4.832 4.340 0.006 0.000 0.338 195 R C -1.196 175.091 176.300 -0.022 0.000 1.087 195 R CA -0.222 55.840 56.100 -0.063 0.000 0.948 195 R CB 0.031 30.282 30.300 -0.082 0.000 1.099 195 R HN 0.664 nan 8.270 nan 0.000 0.483 196 I N 4.192 124.662 120.570 -0.168 0.000 2.336 196 I HA 0.261 4.435 4.170 0.006 0.000 0.292 196 I C 0.255 176.481 176.117 0.180 0.000 0.991 196 I CA -0.430 60.823 61.300 -0.077 0.000 1.227 196 I CB 1.953 39.728 38.000 -0.375 0.000 1.366 196 I HN 0.634 nan 8.210 nan 0.000 0.466 197 T N 1.514 116.302 114.554 0.390 0.000 2.906 197 T HA 0.398 4.751 4.350 0.006 0.000 0.295 197 T C -1.004 174.047 174.700 0.585 0.000 1.061 197 T CA -0.767 61.674 62.100 0.568 0.000 1.000 197 T CB 1.873 70.968 68.868 0.379 0.000 1.103 197 T HN 0.612 nan 8.240 nan 0.000 0.486 198 H N 2.052 121.312 119.070 0.315 0.000 2.505 198 H HA 0.352 4.911 4.556 0.005 0.000 0.338 198 H C 1.376 176.812 175.328 0.180 0.000 1.057 198 H CA 0.096 56.120 56.048 -0.039 0.000 1.202 198 H CB 1.548 30.959 29.762 -0.586 0.000 1.466 198 H HN 1.217 nan 8.280 nan 0.000 0.499 199 T N 2.804 117.238 114.554 -0.199 0.000 2.103 199 T HA -0.419 3.935 4.350 0.006 0.000 0.093 199 T C 0.924 175.806 174.700 0.305 0.000 1.786 199 T CA 2.034 64.152 62.100 0.029 0.000 0.758 199 T CB -1.121 67.512 68.868 -0.391 0.000 0.800 199 T HN 0.809 nan 8.240 nan 0.000 0.397 200 N N 1.748 120.502 118.700 0.089 0.000 2.480 200 N HA 0.255 4.998 4.740 0.006 0.000 0.281 200 N C -0.858 174.720 175.510 0.112 0.000 1.381 200 N CA -0.017 53.103 53.050 0.117 0.000 0.903 200 N CB 0.138 38.673 38.487 0.080 0.000 1.274 200 N HN 0.737 nan 8.380 nan 0.000 0.505 201 D N 1.096 121.594 120.400 0.163 0.000 2.531 201 D HA -0.083 4.560 4.640 0.006 0.000 0.239 201 D C 1.236 177.634 176.300 0.163 0.000 1.144 201 D CA -0.042 54.096 54.000 0.231 0.000 0.869 201 D CB 0.768 41.807 40.800 0.398 0.000 1.160 201 D HN 0.356 nan 8.370 nan 0.000 0.484 202 I N 4.026 124.660 120.570 0.106 0.000 2.179 202 I HA -0.274 3.899 4.170 0.006 0.000 0.242 202 I C 1.899 178.032 176.117 0.027 0.000 1.088 202 I CA 0.910 62.239 61.300 0.048 0.000 1.357 202 I CB 0.190 38.204 38.000 0.023 0.000 1.051 202 I HN 0.362 nan 8.210 nan 0.000 0.409 203 V N 2.014 121.916 119.914 -0.020 0.000 2.282 203 V HA -0.195 3.928 4.120 0.006 0.000 0.249 203 V C -0.507 175.645 176.094 0.097 0.000 1.057 203 V CA 2.216 64.508 62.300 -0.013 0.000 1.032 203 V CB -2.369 29.372 31.823 -0.137 0.000 0.645 203 V HN 0.403 nan 8.190 nan 0.000 0.447 204 P HA -0.084 nan 4.420 nan 0.000 0.236 204 P C 1.254 178.701 177.300 0.244 0.000 1.172 204 P CA 1.072 64.332 63.100 0.266 0.000 0.759 204 P CB -0.136 31.700 31.700 0.228 0.000 0.843 205 R N -1.484 119.074 120.500 0.096 0.000 2.334 205 R HA 0.275 4.618 4.340 0.006 0.000 0.216 205 R C 0.419 176.670 176.300 -0.082 0.000 0.905 205 R CA 0.116 56.230 56.100 0.022 0.000 1.064 205 R CB 0.024 30.333 30.300 0.015 0.000 1.046 205 R HN 0.204 nan 8.270 nan 0.000 0.508 206 L N 0.033 121.189 121.223 -0.113 0.000 2.341 206 L HA 0.549 4.892 4.340 0.006 0.000 0.267 206 L C -2.407 174.268 176.870 -0.324 0.000 1.009 206 L CA -2.810 51.871 54.840 -0.264 0.000 0.819 206 L CB 2.048 43.991 42.059 -0.193 0.000 1.323 206 L HN -0.256 nan 8.230 nan 0.000 0.425 207 P HA 0.125 nan 4.420 nan 0.000 0.271 207 P C -2.562 174.279 177.300 -0.765 0.000 1.233 207 P CA -0.924 61.560 63.100 -1.027 0.000 0.789 207 P CB -0.169 30.602 31.700 -1.548 0.000 0.951 208 P HA 0.104 nan 4.420 nan 0.000 0.269 208 P C 0.882 178.152 177.300 -0.050 0.000 1.215 208 P CA 0.048 62.991 63.100 -0.262 0.000 0.780 208 P CB 0.423 32.065 31.700 -0.097 0.000 0.898 209 R N 1.713 122.210 120.500 -0.005 0.000 2.159 209 R HA -0.163 4.180 4.340 0.006 0.000 0.237 209 R C 1.331 177.670 176.300 0.065 0.000 1.131 209 R CA 1.503 57.633 56.100 0.049 0.000 0.982 209 R CB -0.560 29.750 30.300 0.016 0.000 0.868 209 R HN 0.564 nan 8.270 nan 0.000 0.453 210 E N -0.348 119.878 120.200 0.044 0.000 2.338 210 E HA -0.096 4.257 4.350 0.006 0.000 0.197 210 E C 0.782 177.289 176.600 -0.155 0.000 1.007 210 E CA 0.750 57.111 56.400 -0.066 0.000 0.849 210 E CB -0.141 29.470 29.700 -0.149 0.000 0.774 210 E HN 0.257 nan 8.360 nan 0.000 0.506 211 F N -0.574 119.390 119.950 0.024 0.000 2.692 211 F HA 0.300 4.830 4.527 0.004 0.000 0.303 211 F C 1.375 177.266 175.800 0.152 0.000 1.114 211 F CA 0.317 58.385 58.000 0.112 0.000 1.361 211 F CB 0.591 39.663 39.000 0.121 0.000 1.063 211 F HN 0.045 nan 8.300 nan 0.000 0.550 212 G N -0.431 108.483 108.800 0.190 0.000 2.142 212 G HA2 -0.290 3.673 3.960 0.006 0.000 0.225 212 G HA3 -0.290 3.673 3.960 0.006 0.000 0.225 212 G C -0.420 174.471 174.900 -0.016 0.000 1.015 212 G CA -0.586 44.544 45.100 0.050 0.000 0.716 212 G HN 0.281 nan 8.290 nan 0.000 0.508 213 Y N 0.256 120.568 120.300 0.019 0.000 2.420 213 Y HA 0.752 5.305 4.550 0.006 0.000 0.334 213 Y C 0.682 176.559 175.900 -0.038 0.000 1.094 213 Y CA -0.591 57.506 58.100 -0.004 0.000 1.126 213 Y CB 2.350 40.782 38.460 -0.046 0.000 1.217 213 Y HN 0.137 nan 8.280 nan 0.000 0.462 214 S N 0.918 116.680 115.700 0.103 0.000 2.599 214 S HA 0.426 4.899 4.470 0.006 0.000 0.287 214 S C -1.596 173.005 174.600 0.002 0.000 1.105 214 S CA -0.728 57.497 58.200 0.042 0.000 0.899 214 S CB 0.922 64.151 63.200 0.049 0.000 1.100 214 S HN 0.517 nan 8.310 nan 0.000 0.482 215 H N 1.477 120.573 119.070 0.043 0.000 2.458 215 H HA 0.439 4.998 4.556 0.005 0.000 0.330 215 H C 0.416 175.727 175.328 -0.028 0.000 1.111 215 H CA -0.329 55.726 56.048 0.011 0.000 1.245 215 H CB 1.494 31.254 29.762 -0.004 0.000 1.456 215 H HN 0.722 nan 8.280 nan 0.000 0.488 216 S N 2.124 117.895 115.700 0.118 0.000 2.617 216 S HA 0.242 4.715 4.470 0.006 0.000 0.259 216 S C 0.556 175.138 174.600 -0.029 0.000 1.301 216 S CA -0.711 57.485 58.200 -0.007 0.000 0.984 216 S CB 1.336 64.483 63.200 -0.089 0.000 0.954 216 S HN 0.501 nan 8.310 nan 0.000 0.572 217 S N 1.079 116.740 115.700 -0.066 0.000 2.566 217 S HA 0.744 5.218 4.470 0.006 0.000 0.298 217 S C -2.564 171.971 174.600 -0.109 0.000 1.083 217 S CA -1.704 56.444 58.200 -0.086 0.000 0.978 217 S CB 1.099 64.257 63.200 -0.070 0.000 1.073 217 S HN 0.762 nan 8.310 nan 0.000 0.491 218 P HA 0.417 nan 4.420 nan 0.000 0.317 218 P C -1.309 175.884 177.300 -0.177 0.000 1.307 218 P CA -0.425 62.574 63.100 -0.169 0.000 0.749 218 P CB 0.567 32.116 31.700 -0.251 0.000 1.377 219 E N -0.966 119.090 120.200 -0.240 0.000 2.275 219 E HA 0.323 4.676 4.350 0.006 0.000 0.270 219 E C -1.622 174.877 176.600 -0.170 0.000 0.882 219 E CA -0.607 55.708 56.400 -0.142 0.000 0.758 219 E CB 1.122 30.748 29.700 -0.123 0.000 1.195 219 E HN 0.278 nan 8.360 nan 0.000 0.419 220 Y N 3.370 123.724 120.300 0.091 0.000 2.385 220 Y HA 0.316 4.869 4.550 0.005 0.000 0.341 220 Y C -0.695 175.352 175.900 0.246 0.000 0.965 220 Y CA -0.666 57.543 58.100 0.181 0.000 1.180 220 Y CB 0.735 39.283 38.460 0.147 0.000 1.139 220 Y HN 0.478 nan 8.280 nan 0.000 0.502 221 W N 6.727 128.130 121.300 0.172 0.000 2.475 221 W HA 0.636 5.299 4.660 0.005 0.000 0.317 221 W C -1.456 175.150 176.519 0.146 0.000 1.046 221 W CA -1.869 55.554 57.345 0.130 0.000 1.215 221 W CB 0.688 30.188 29.460 0.065 0.000 1.335 221 W HN 0.359 nan 8.180 nan 0.000 0.471 222 I N 7.654 128.154 120.570 -0.116 0.000 2.337 222 I HA 0.126 4.299 4.170 0.006 0.000 0.291 222 I C 0.971 176.727 176.117 -0.600 0.000 1.046 222 I CA -0.108 61.051 61.300 -0.236 0.000 1.324 222 I CB 1.045 38.990 38.000 -0.092 0.000 1.409 222 I HN 0.474 nan 8.210 nan 0.000 0.494 223 K N 3.363 123.404 120.400 -0.599 0.000 2.367 223 K HA 0.086 4.409 4.320 0.006 0.000 0.194 223 K C 0.655 177.059 176.600 -0.327 0.000 1.027 223 K CA 0.009 55.864 56.287 -0.719 0.000 1.075 223 K CB 0.300 32.425 32.500 -0.626 0.000 0.845 223 K HN 0.727 nan 8.250 nan 0.000 0.529 224 S N 0.306 115.912 115.700 -0.157 0.000 2.601 224 S HA 0.404 4.878 4.470 0.006 0.000 0.271 224 S C 0.673 175.317 174.600 0.072 0.000 1.305 224 S CA -0.898 57.282 58.200 -0.035 0.000 1.022 224 S CB 1.513 64.718 63.200 0.008 0.000 0.940 224 S HN 0.191 nan 8.310 nan 0.000 0.525 225 G N 0.550 109.372 108.800 0.037 0.000 2.621 225 G HA2 0.451 4.414 3.960 0.006 0.000 0.271 225 G HA3 0.451 4.414 3.960 0.006 0.000 0.271 225 G C -0.285 174.660 174.900 0.074 0.000 1.236 225 G CA -0.750 44.364 45.100 0.023 0.000 0.958 225 G HN 0.765 nan 8.290 nan 0.000 0.512 226 T N 0.782 115.325 114.554 -0.019 0.000 2.916 226 T HA 0.220 4.573 4.350 0.006 0.000 0.303 226 T C 1.213 175.419 174.700 -0.823 0.000 1.025 226 T CA 0.403 62.350 62.100 -0.255 0.000 1.142 226 T CB 0.200 69.030 68.868 -0.064 0.000 0.947 226 T HN 0.591 nan 8.240 nan 0.000 0.544 227 L N 1.421 121.351 121.223 -2.156 0.000 4.696 227 L HA -0.157 4.187 4.340 0.006 0.000 0.425 227 L C -0.119 176.195 176.870 -0.927 0.000 1.115 227 L CA 0.039 53.679 54.840 -2.000 0.000 0.996 227 L CB -1.715 39.801 42.059 -0.905 0.000 2.077 227 L HN 0.404 nan 8.230 nan 0.000 0.792 228 V N 0.196 119.831 119.914 -0.465 0.000 2.384 228 V HA 0.392 4.515 4.120 0.006 0.000 0.287 228 V C -1.794 174.498 176.094 0.331 0.000 1.020 228 V CA -1.465 60.836 62.300 0.001 0.000 0.850 228 V CB 1.562 33.381 31.823 -0.006 0.000 0.987 228 V HN -0.135 nan 8.190 nan 0.000 0.436 229 P HA 0.045 nan 4.420 nan 0.000 0.264 229 P C -0.459 176.967 177.300 0.209 0.000 1.183 229 P CA 0.198 63.464 63.100 0.276 0.000 0.763 229 P CB 0.356 32.167 31.700 0.185 0.000 0.807 230 V N 3.444 123.491 119.914 0.222 0.000 2.509 230 V HA 0.423 4.547 4.120 0.006 0.000 0.284 230 V C 0.959 177.263 176.094 0.350 0.000 1.047 230 V CA -0.114 62.313 62.300 0.212 0.000 0.952 230 V CB 1.075 32.915 31.823 0.028 0.000 0.988 230 V HN 0.723 nan 8.190 nan 0.000 0.469 231 T N 1.556 116.206 114.554 0.160 0.000 2.905 231 T HA 0.455 4.808 4.350 0.006 0.000 0.283 231 T C 0.888 175.517 174.700 -0.118 0.000 1.031 231 T CA -0.755 61.269 62.100 -0.127 0.000 1.002 231 T CB 1.552 70.347 68.868 -0.122 0.000 1.200 231 T HN 0.665 nan 8.240 nan 0.000 0.560 232 R N 0.446 120.730 120.500 -0.360 0.000 2.276 232 R HA 0.131 4.474 4.340 0.006 0.000 0.203 232 R C 1.118 177.453 176.300 0.059 0.000 1.017 232 R CA 0.982 57.043 56.100 -0.065 0.000 1.010 232 R CB -0.764 29.448 30.300 -0.146 0.000 0.900 232 R HN 0.613 nan 8.270 nan 0.000 0.469 233 N N 0.734 119.436 118.700 0.005 0.000 2.463 233 N HA -0.045 4.698 4.740 0.006 0.000 0.181 233 N C 0.273 175.809 175.510 0.043 0.000 1.078 233 N CA 0.606 53.673 53.050 0.029 0.000 0.902 233 N CB 0.251 38.738 38.487 -0.001 0.000 0.970 233 N HN 0.211 nan 8.380 nan 0.000 0.451 234 D N 0.353 120.784 120.400 0.051 0.000 2.340 234 D HA 0.098 4.741 4.640 0.006 0.000 0.220 234 D C -0.007 176.312 176.300 0.032 0.000 1.039 234 D CA 0.392 54.402 54.000 0.016 0.000 0.866 234 D CB 0.573 41.377 40.800 0.007 0.000 0.913 234 D HN 0.325 nan 8.370 nan 0.000 0.523 235 I N 1.568 122.232 120.570 0.157 0.000 2.328 235 I HA 0.171 4.344 4.170 0.006 0.000 0.287 235 I C -0.297 175.986 176.117 0.276 0.000 1.012 235 I CA -0.663 60.791 61.300 0.257 0.000 1.195 235 I CB 1.933 40.217 38.000 0.472 0.000 1.350 235 I HN -0.404 nan 8.210 nan 0.000 0.464 236 V N 6.497 126.564 119.914 0.254 0.000 2.472 236 V HA 0.251 4.375 4.120 0.006 0.000 0.290 236 V C 0.290 176.531 176.094 0.245 0.000 1.037 236 V CA -0.814 61.637 62.300 0.252 0.000 0.908 236 V CB 1.888 33.870 31.823 0.265 0.000 0.985 236 V HN 0.630 nan 8.190 nan 0.000 0.454 237 K N 5.033 125.513 120.400 0.134 0.000 2.284 237 K HA 0.495 4.818 4.320 0.006 0.000 0.287 237 K C -1.019 175.532 176.600 -0.081 0.000 1.081 237 K CA -0.314 55.916 56.287 -0.096 0.000 0.910 237 K CB 0.377 32.824 32.500 -0.089 0.000 1.088 237 K HN 0.593 nan 8.250 nan 0.000 0.478 238 I N 4.822 125.319 120.570 -0.121 0.000 2.330 238 I HA 0.149 4.323 4.170 0.006 0.000 0.289 238 I C 0.028 176.072 176.117 -0.122 0.000 1.001 238 I CA -0.487 60.763 61.300 -0.085 0.000 1.193 238 I CB 1.523 39.478 38.000 -0.074 0.000 1.345 238 I HN 0.564 nan 8.210 nan 0.000 0.461 239 E N 4.647 124.792 120.200 -0.091 0.000 2.250 239 E HA 0.718 5.071 4.350 0.006 0.000 0.269 239 E C -0.104 176.456 176.600 -0.066 0.000 1.018 239 E CA -0.848 55.501 56.400 -0.085 0.000 0.873 239 E CB 1.670 31.332 29.700 -0.064 0.000 1.134 239 E HN 0.787 nan 8.360 nan 0.000 0.403 240 G N 1.468 110.232 108.800 -0.059 0.000 3.225 240 G HA2 -0.168 3.796 3.960 0.006 0.000 0.686 240 G HA3 -0.168 3.796 3.960 0.006 0.000 0.686 240 G C -0.354 174.524 174.900 -0.037 0.000 1.105 240 G CA -0.988 44.086 45.100 -0.043 0.000 0.831 240 G HN 0.437 nan 8.290 nan 0.000 0.578 241 I N 2.379 122.934 120.570 -0.024 0.000 2.845 241 I HA -0.016 4.158 4.170 0.006 0.000 0.296 241 I C 1.020 177.140 176.117 0.005 0.000 1.216 241 I CA 0.963 62.260 61.300 -0.005 0.000 1.438 241 I CB 0.306 38.306 38.000 0.001 0.000 1.342 241 I HN 0.759 nan 8.210 nan 0.000 0.577 242 D N 3.033 123.452 120.400 0.032 0.000 2.983 242 D HA -0.176 4.468 4.640 0.006 0.000 0.225 242 D C 0.276 176.575 176.300 -0.002 0.000 1.174 242 D CA 1.048 55.069 54.000 0.035 0.000 0.831 242 D CB -0.948 39.866 40.800 0.023 0.000 1.104 242 D HN 0.673 nan 8.370 nan 0.000 0.421 243 A N 0.168 122.972 122.820 -0.026 0.000 2.406 243 A HA 0.497 4.821 4.320 0.006 0.000 0.243 243 A C 1.194 178.729 177.584 -0.081 0.000 1.082 243 A CA 0.755 52.758 52.037 -0.055 0.000 0.786 243 A CB 0.537 19.494 19.000 -0.073 0.000 1.029 243 A HN 0.284 nan 8.150 nan 0.000 0.495 244 T N -2.265 112.233 114.554 -0.093 0.000 2.919 244 T HA 0.716 5.069 4.350 0.006 0.000 0.282 244 T C 0.976 175.569 174.700 -0.178 0.000 1.020 244 T CA 0.236 62.259 62.100 -0.128 0.000 0.994 244 T CB 1.451 70.265 68.868 -0.090 0.000 1.180 244 T HN 2.376 nan 8.240 nan 0.000 0.566 245 G N -0.786 107.869 108.800 -0.240 0.000 2.313 245 G HA2 -0.024 3.939 3.960 0.006 0.000 0.215 245 G HA3 -0.024 3.939 3.960 0.006 0.000 0.215 245 G C 0.579 175.099 174.900 -0.633 0.000 1.023 245 G CA 0.271 45.200 45.100 -0.286 0.000 0.626 245 G HN 1.277 nan 8.290 nan 0.000 0.503 246 G N -0.145 108.162 108.800 -0.822 0.000 3.441 246 G HA2 0.388 4.351 3.960 0.006 0.000 0.195 246 G HA3 0.388 4.351 3.960 0.006 0.000 0.195 246 G C 1.055 175.029 174.900 -1.543 0.000 1.633 246 G CA 1.049 45.079 45.100 -1.784 0.000 0.895 246 G HN 0.411 nan 8.290 nan 0.000 0.654 247 N N 0.610 118.737 118.700 -0.956 0.000 2.223 247 N HA -0.131 4.612 4.740 0.006 0.000 0.185 247 N C 0.444 175.833 175.510 -0.202 0.000 1.016 247 N CA 0.673 53.529 53.050 -0.324 0.000 0.863 247 N CB -0.133 38.328 38.487 -0.044 0.000 0.983 247 N HN 0.253 nan 8.380 nan 0.000 0.429 248 N N 1.709 120.281 118.700 -0.213 0.000 3.050 248 N HA 0.043 4.787 4.740 0.006 0.000 0.289 248 N C -1.308 174.126 175.510 -0.127 0.000 1.209 248 N CA 0.205 53.192 53.050 -0.105 0.000 1.154 248 N CB -0.076 38.378 38.487 -0.055 0.000 1.444 248 N HN 0.285 nan 8.380 nan 0.000 0.529 249 Q N 1.021 120.756 119.800 -0.109 0.000 2.387 249 Q HA 0.455 4.798 4.340 0.006 0.000 0.273 249 Q C -2.354 173.622 176.000 -0.039 0.000 1.089 249 Q CA -2.019 53.732 55.803 -0.087 0.000 0.824 249 Q CB 2.247 30.924 28.738 -0.103 0.000 1.367 249 Q HN 0.380 nan 8.270 nan 0.000 0.443 250 P HA 0.085 nan 4.420 nan 0.000 0.238 250 P C -1.551 175.747 177.300 -0.003 0.000 1.794 250 P CA 0.030 63.122 63.100 -0.013 0.000 1.088 250 P CB -0.235 31.457 31.700 -0.013 0.000 1.923 251 N N 1.532 120.235 118.700 0.004 0.000 2.972 251 N HA 0.339 5.082 4.740 0.006 0.000 0.262 251 N C -1.219 174.302 175.510 0.018 0.000 1.478 251 N CA -1.326 51.732 53.050 0.013 0.000 0.841 251 N CB 0.508 39.006 38.487 0.019 0.000 1.512 251 N HN 0.009 nan 8.380 nan 0.000 0.548 252 I N 0.949 121.532 120.570 0.022 0.000 2.371 252 I HA 0.447 4.620 4.170 0.006 0.000 0.290 252 I C -2.322 173.814 176.117 0.032 0.000 1.028 252 I CA -1.689 59.626 61.300 0.025 0.000 1.345 252 I CB 0.620 38.633 38.000 0.023 0.000 1.407 252 I HN 0.496 nan 8.210 nan 0.000 0.501 253 P HA 0.296 nan 4.420 nan 0.000 0.277 253 P C -1.549 175.784 177.300 0.055 0.000 1.271 253 P CA -0.214 62.914 63.100 0.048 0.000 0.795 253 P CB 0.890 32.616 31.700 0.043 0.000 1.101 254 D N -1.556 118.889 120.400 0.075 0.000 2.756 254 D HA 0.321 4.964 4.640 0.006 0.000 0.226 254 D C 0.764 177.140 176.300 0.127 0.000 1.186 254 D CA -0.593 53.459 54.000 0.086 0.000 0.845 254 D CB 1.297 42.141 40.800 0.074 0.000 1.610 254 D HN 0.108 nan 8.370 nan 0.000 0.465 255 I N 2.659 123.309 120.570 0.134 0.000 2.339 255 I HA 0.081 4.255 4.170 0.006 0.000 0.245 255 I C -0.978 175.286 176.117 0.246 0.000 1.096 255 I CA -0.003 61.408 61.300 0.185 0.000 1.408 255 I CB -0.725 37.367 38.000 0.153 0.000 1.092 255 I HN 0.420 nan 8.210 nan 0.000 0.423 256 P HA -0.191 nan 4.420 nan 0.000 0.216 256 P C 1.462 178.914 177.300 0.254 0.000 1.150 256 P CA 1.740 64.951 63.100 0.184 0.000 0.843 256 P CB -0.069 31.695 31.700 0.106 0.000 0.787 257 A N -0.624 122.355 122.820 0.264 0.000 1.978 257 A HA -0.269 4.054 4.320 0.006 0.000 0.220 257 A C 2.262 180.160 177.584 0.523 0.000 1.170 257 A CA 2.012 54.272 52.037 0.372 0.000 0.636 257 A CB -1.825 17.280 19.000 0.174 0.000 0.810 257 A HN 0.211 nan 8.150 nan 0.000 0.448 258 H N -0.082 119.209 119.070 0.368 0.000 2.456 258 H HA 0.069 4.628 4.556 0.006 0.000 0.296 258 H C 1.244 176.933 175.328 0.603 0.000 1.079 258 H CA 1.491 57.846 56.048 0.513 0.000 1.322 258 H CB -0.203 29.796 29.762 0.395 0.000 1.388 258 H HN 0.396 nan 8.280 nan 0.000 0.538 259 L N -0.811 120.627 121.223 0.358 0.000 2.629 259 L HA 0.078 4.422 4.340 0.006 0.000 0.230 259 L C 0.123 177.107 176.870 0.190 0.000 1.151 259 L CA -0.193 54.750 54.840 0.172 0.000 0.924 259 L CB 0.093 42.239 42.059 0.145 0.000 1.137 259 L HN 0.345 nan 8.230 nan 0.000 0.457 260 W N 0.417 121.681 121.300 -0.060 0.000 2.492 260 W HA 0.293 4.956 4.660 0.005 0.000 0.287 260 W C -1.857 174.319 176.519 -0.571 0.000 1.008 260 W CA -0.539 56.658 57.345 -0.247 0.000 1.557 260 W CB 1.074 30.397 29.460 -0.228 0.000 1.419 260 W HN -0.068 nan 8.180 nan 0.000 0.408 261 Y N 6.558 126.533 120.300 -0.542 0.000 2.842 261 Y HA 0.201 4.754 4.550 0.005 0.000 0.334 261 Y C 0.308 175.977 175.900 -0.386 0.000 1.019 261 Y CA -0.291 57.572 58.100 -0.396 0.000 1.258 261 Y CB -0.028 38.413 38.460 -0.031 0.000 1.106 261 Y HN 0.379 nan 8.280 nan 0.000 0.545 262 F N -0.514 119.075 119.950 -0.602 0.000 2.558 262 F HA -0.291 4.239 4.527 0.006 0.000 0.554 262 F C 1.049 176.326 175.800 -0.871 0.000 0.517 262 F CA 1.255 58.939 58.000 -0.528 0.000 1.084 262 F CB -1.415 37.378 39.000 -0.345 0.000 1.821 262 F HN 0.596 nan 8.300 nan 0.000 0.262 263 G N -1.006 107.040 108.800 -1.256 0.000 2.322 263 G HA2 0.481 4.444 3.960 0.006 0.000 0.295 263 G HA3 0.481 4.444 3.960 0.006 0.000 0.295 263 G C -1.474 172.777 174.900 -1.083 0.000 1.369 263 G CA -0.915 43.178 45.100 -1.678 0.000 0.821 263 G HN 0.103 nan 8.290 nan 0.000 0.536 264 L N 0.362 121.271 121.223 -0.523 0.000 2.543 264 L HA 0.451 4.794 4.340 0.006 0.000 0.285 264 L C 0.555 177.271 176.870 -0.256 0.000 1.236 264 L CA 0.511 55.276 54.840 -0.125 0.000 0.871 264 L CB 0.462 42.540 42.059 0.031 0.000 1.121 264 L HN 0.600 nan 8.230 nan 0.000 0.501 265 I N 1.117 121.511 120.570 -0.292 0.000 2.685 265 I HA 0.452 4.625 4.170 0.006 0.000 0.289 265 I C 0.446 176.133 176.117 -0.716 0.000 1.292 265 I CA 0.354 61.354 61.300 -0.500 0.000 1.050 265 I CB 1.646 39.293 38.000 -0.588 0.000 1.301 265 I HN 0.652 nan 8.210 nan 0.000 0.425 266 G N 3.486 111.681 108.800 -1.009 0.000 2.157 266 G HA2 -0.287 3.676 3.960 0.006 0.000 0.239 266 G HA3 -0.287 3.676 3.960 0.006 0.000 0.239 266 G C 0.510 174.953 174.900 -0.762 0.000 0.982 266 G CA 0.577 44.755 45.100 -1.538 0.000 0.650 266 G HN 0.981 nan 8.290 nan 0.000 0.527 267 T N -3.291 111.022 114.554 -0.401 0.000 3.044 267 T HA 0.395 4.749 4.350 0.006 0.000 0.260 267 T C 1.254 175.905 174.700 -0.081 0.000 1.019 267 T CA 0.576 62.576 62.100 -0.167 0.000 0.921 267 T CB 0.197 69.014 68.868 -0.086 0.000 1.053 267 T HN 0.868 nan 8.240 nan 0.000 0.533 268 c N 3.442 122.003 118.600 -0.066 0.000 2.633 268 c HA 0.457 5.030 4.570 0.006 0.000 0.415 268 c C 0.764 174.889 174.090 0.059 0.000 1.393 268 c CA -0.778 55.562 56.329 0.018 0.000 1.700 268 c CB -1.598 40.946 42.510 0.055 0.000 2.541 268 c HN 0.446 nan 8.230 nan 0.000 0.603 269 L N 0.000 121.247 121.223 0.040 0.000 2.949 269 L HA 0.000 4.343 4.340 0.006 0.000 0.249 269 L CA 0.000 54.867 54.840 0.045 0.000 0.813 269 L CB 0.000 42.075 42.059 0.027 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502