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 3k5i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWNSRKVGVL GGGQLGRMLV ESANRLNIQV NVLDADNSPA KQISAHDGHV DATA SEQUENCE TGSFKEREAV RQLAKTCDVV TAEIEHVDTY ALEEVASEVK IEPSWQAIRT DATA SEQUENCE IQNKFNQKEH LRKYGIPMAE HRELVENTPA ELAKVGEQLG YPLMLKSKTM DATA SEQUENCE AYDGRGNFRV NSQDDIPEAL EALKDRPLYA EKWAYFKMEL AVIVVKTKDE DATA SEQUENCE VLSYPTVETV QEDSICKLVY APARNVSDAI NQKAQELARK AVAAFDGKGV DATA SEQUENCE FGVEMFLLED DSIMLCEIAS RIHNSGHYTI EGCALSQFDA HLRAILDLPI DATA SEQUENCE PAQSLEIRQP SIMLNIIGGA APDTHLQAAE CALSIPNASI HLYSKGAAKP DATA SEQUENCE GRKMGHITVT APTMHEAETH IQPLIDVVDR I 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.219 55.300 -0.134 0.000 0.988 1 M CB 0.000 32.518 32.600 -0.136 0.000 1.302 2 W N 2.238 123.535 121.300 -0.006 0.000 2.640 2 W HA 0.202 4.864 4.660 0.004 0.000 0.268 2 W C 0.795 177.311 176.519 -0.006 0.000 1.263 2 W CA 1.237 58.579 57.345 -0.006 0.000 1.344 2 W CB -0.866 28.591 29.460 -0.004 0.000 1.093 2 W HN 0.509 nan 8.180 nan 0.000 0.603 3 N N 1.370 119.519 118.700 -0.919 0.000 2.282 3 N HA -0.015 4.727 4.740 0.004 0.000 0.240 3 N C 0.741 175.979 175.510 -0.453 0.000 1.182 3 N CA 0.514 53.066 53.050 -0.830 0.000 0.874 3 N CB -0.475 37.114 38.487 -1.496 0.000 1.126 3 N HN 0.059 nan 8.380 nan 0.000 0.516 4 S N -0.362 115.153 115.700 -0.308 0.000 2.501 4 S HA 0.138 4.610 4.470 0.004 0.000 0.220 4 S C 0.910 175.426 174.600 -0.139 0.000 0.997 4 S CA -0.369 57.710 58.200 -0.201 0.000 0.919 4 S CB 0.088 63.201 63.200 -0.146 0.000 0.778 4 S HN 0.216 nan 8.310 nan 0.000 0.523 5 R N 1.707 122.141 120.500 -0.110 0.000 2.694 5 R HA 0.350 4.692 4.340 0.004 0.000 0.268 5 R C -0.375 175.880 176.300 -0.074 0.000 1.061 5 R CA 0.189 56.248 56.100 -0.069 0.000 1.133 5 R CB 0.373 30.653 30.300 -0.033 0.000 1.020 5 R HN 0.217 nan 8.270 nan 0.000 0.475 6 K N 1.133 121.498 120.400 -0.058 0.000 2.159 6 K HA 0.346 4.668 4.320 0.004 0.000 0.266 6 K C -0.932 175.656 176.600 -0.021 0.000 0.975 6 K CA -0.586 55.666 56.287 -0.059 0.000 0.865 6 K CB 1.963 34.419 32.500 -0.073 0.000 1.087 6 K HN 0.216 nan 8.250 nan 0.000 0.446 7 V N 1.935 121.848 119.914 -0.003 0.000 2.417 7 V HA 0.420 4.542 4.120 0.004 0.000 0.291 7 V C 0.252 176.375 176.094 0.047 0.000 1.024 7 V CA -0.899 61.418 62.300 0.028 0.000 0.861 7 V CB 1.684 33.535 31.823 0.047 0.000 0.985 7 V HN 0.916 nan 8.190 nan 0.000 0.436 8 G N 2.818 111.648 108.800 0.050 0.000 2.322 8 G HA2 0.525 4.487 3.960 0.004 0.000 0.309 8 G HA3 0.525 4.487 3.960 0.004 0.000 0.309 8 G C -0.988 173.948 174.900 0.060 0.000 1.121 8 G CA -0.394 44.743 45.100 0.062 0.000 0.886 8 G HN 0.635 nan 8.290 nan 0.000 0.447 9 V N 5.090 125.042 119.914 0.064 0.000 2.384 9 V HA 0.424 4.546 4.120 0.004 0.000 0.287 9 V C -0.720 175.381 176.094 0.011 0.000 1.020 9 V CA -1.054 61.262 62.300 0.027 0.000 0.850 9 V CB 1.319 33.148 31.823 0.009 0.000 0.987 9 V HN 0.498 nan 8.190 nan 0.000 0.436 10 L N 7.267 128.483 121.223 -0.013 0.000 2.342 10 L HA 0.789 5.131 4.340 0.004 0.000 0.285 10 L C 0.707 177.479 176.870 -0.164 0.000 1.095 10 L CA 1.061 55.901 54.840 -0.001 0.000 0.843 10 L CB -0.106 41.959 42.059 0.010 0.000 1.201 10 L HN 1.054 nan 8.230 nan 0.000 0.445 11 G N 2.638 111.354 108.800 -0.140 0.000 2.697 11 G HA2 0.291 4.253 3.960 0.004 0.000 0.684 11 G HA3 0.291 4.253 3.960 0.004 0.000 0.684 11 G C -0.206 174.579 174.900 -0.192 0.000 1.274 11 G CA -0.547 44.306 45.100 -0.411 0.000 0.806 11 G HN 0.894 nan 8.290 nan 0.000 0.644 12 G N 0.269 108.988 108.800 -0.134 0.000 4.831 12 G HA2 0.737 4.699 3.960 0.004 0.000 0.231 12 G HA3 0.737 4.699 3.960 0.004 0.000 0.231 12 G C 0.557 175.383 174.900 -0.125 0.000 1.006 12 G CA 0.973 46.000 45.100 -0.122 0.000 0.792 12 G HN 1.429 nan 8.290 nan 0.000 0.546 13 G N -0.014 108.686 108.800 -0.166 0.000 2.606 13 G HA2 0.411 4.373 3.960 0.004 0.000 0.262 13 G HA3 0.411 4.373 3.960 0.004 0.000 0.262 13 G C 1.168 175.921 174.900 -0.245 0.000 1.394 13 G CA 0.162 45.161 45.100 -0.168 0.000 1.044 13 G HN 0.265 nan 8.290 nan 0.000 0.553 14 Q N -0.659 118.928 119.800 -0.354 0.000 2.226 14 Q HA -0.064 4.278 4.340 0.004 0.000 0.204 14 Q C 2.282 177.977 176.000 -0.509 0.000 0.975 14 Q CA 1.130 56.565 55.803 -0.613 0.000 0.866 14 Q CB -0.403 27.463 28.738 -1.454 0.000 0.915 14 Q HN 0.519 nan 8.270 nan 0.000 0.440 15 L N 0.596 121.610 121.223 -0.348 0.000 2.044 15 L HA -0.023 4.319 4.340 0.004 0.000 0.205 15 L C 2.639 179.402 176.870 -0.178 0.000 1.075 15 L CA 1.197 55.920 54.840 -0.195 0.000 0.747 15 L CB -0.993 40.991 42.059 -0.125 0.000 0.903 15 L HN 0.370 nan 8.230 nan 0.000 0.435 16 G N -0.391 108.294 108.800 -0.191 0.000 2.442 16 G HA2 -0.286 3.676 3.960 0.004 0.000 0.219 16 G HA3 -0.286 3.676 3.960 0.004 0.000 0.219 16 G C 1.761 176.569 174.900 -0.153 0.000 1.141 16 G CA 0.574 45.586 45.100 -0.146 0.000 0.763 16 G HN 0.235 nan 8.290 nan 0.000 0.554 17 R N -0.478 119.896 120.500 -0.210 0.000 2.092 17 R HA 0.108 4.450 4.340 0.004 0.000 0.231 17 R C 2.546 178.696 176.300 -0.251 0.000 1.119 17 R CA 1.046 57.028 56.100 -0.198 0.000 0.970 17 R CB -0.237 29.949 30.300 -0.190 0.000 0.864 17 R HN 0.362 nan 8.270 nan 0.000 0.440 18 M N 0.185 119.522 119.600 -0.438 0.000 2.229 18 M HA -0.151 4.331 4.480 0.004 0.000 0.264 18 M C 2.133 178.166 176.300 -0.444 0.000 1.063 18 M CA 0.983 55.852 55.300 -0.717 0.000 1.114 18 M CB -0.112 31.452 32.600 -1.728 0.000 1.387 18 M HN 0.176 nan 8.290 nan 0.000 0.420 19 L N -0.031 121.079 121.223 -0.188 0.000 2.012 19 L HA -0.162 4.180 4.340 0.004 0.000 0.210 19 L C 2.194 179.078 176.870 0.024 0.000 1.073 19 L CA 1.567 56.441 54.840 0.056 0.000 0.748 19 L CB -0.407 41.710 42.059 0.097 0.000 0.891 19 L HN 0.037 nan 8.230 nan 0.000 0.431 20 V N -0.305 119.597 119.914 -0.019 0.000 2.343 20 V HA -0.283 3.839 4.120 0.004 0.000 0.247 20 V C 2.393 178.487 176.094 0.000 0.000 1.051 20 V CA 1.983 64.289 62.300 0.011 0.000 1.036 20 V CB -0.882 30.946 31.823 0.008 0.000 0.654 20 V HN 0.519 nan 8.190 nan 0.000 0.451 21 E N 0.608 120.780 120.200 -0.047 0.000 2.070 21 E HA -0.233 4.119 4.350 0.004 0.000 0.197 21 E C 2.383 178.992 176.600 0.016 0.000 1.004 21 E CA 1.773 58.157 56.400 -0.027 0.000 0.805 21 E CB -0.370 29.293 29.700 -0.062 0.000 0.744 21 E HN 0.513 nan 8.360 nan 0.000 0.451 22 S N 0.487 116.206 115.700 0.032 0.000 2.399 22 S HA -0.126 4.346 4.470 0.004 0.000 0.231 22 S C 2.067 176.721 174.600 0.090 0.000 1.022 22 S CA 0.872 59.124 58.200 0.087 0.000 0.983 22 S CB -0.145 63.144 63.200 0.149 0.000 0.803 22 S HN 0.411 nan 8.310 nan 0.000 0.480 23 A N 2.331 125.198 122.820 0.078 0.000 1.930 23 A HA -0.103 4.220 4.320 0.004 0.000 0.217 23 A C 1.912 179.531 177.584 0.059 0.000 1.175 23 A CA 1.372 53.454 52.037 0.075 0.000 0.627 23 A CB -0.553 18.491 19.000 0.073 0.000 0.815 23 A HN 0.421 nan 8.150 nan 0.000 0.443 24 N N -0.096 118.635 118.700 0.053 0.000 2.188 24 N HA -0.091 4.651 4.740 0.004 0.000 0.184 24 N C 1.712 177.249 175.510 0.046 0.000 1.018 24 N CA 0.914 53.990 53.050 0.043 0.000 0.858 24 N CB -0.373 38.136 38.487 0.036 0.000 0.989 24 N HN 0.402 nan 8.380 nan 0.000 0.426 25 R N 0.329 120.864 120.500 0.058 0.000 2.189 25 R HA 0.074 4.416 4.340 0.004 0.000 0.223 25 R C 1.338 177.696 176.300 0.097 0.000 1.092 25 R CA 0.543 56.685 56.100 0.069 0.000 0.989 25 R CB -0.116 30.229 30.300 0.074 0.000 0.876 25 R HN 0.311 nan 8.270 nan 0.000 0.457 26 L N -0.008 121.280 121.223 0.108 0.000 2.640 26 L HA 0.161 4.503 4.340 0.004 0.000 0.230 26 L C -0.356 176.527 176.870 0.022 0.000 1.123 26 L CA -0.023 54.910 54.840 0.155 0.000 0.900 26 L CB -0.208 42.005 42.059 0.256 0.000 1.146 26 L HN 0.263 nan 8.230 nan 0.000 0.484 27 N N 0.523 119.222 118.700 -0.003 0.000 2.754 27 N HA -0.186 4.557 4.740 0.004 0.000 0.248 27 N C -0.312 175.130 175.510 -0.114 0.000 1.093 27 N CA 0.052 53.068 53.050 -0.057 0.000 0.699 27 N CB -1.280 37.165 38.487 -0.071 0.000 1.016 27 N HN 0.245 nan 8.380 nan 0.000 0.552 28 I N 1.070 121.596 120.570 -0.073 0.000 2.336 28 I HA 0.093 4.265 4.170 0.004 0.000 0.292 28 I C 0.730 176.815 176.117 -0.053 0.000 0.991 28 I CA -0.286 60.962 61.300 -0.086 0.000 1.227 28 I CB 1.421 39.396 38.000 -0.042 0.000 1.366 28 I HN 0.150 nan 8.210 nan 0.000 0.466 29 Q N 5.308 125.048 119.800 -0.099 0.000 2.296 29 Q HA 0.299 4.641 4.340 0.004 0.000 0.262 29 Q C -1.278 174.686 176.000 -0.060 0.000 0.981 29 Q CA -0.259 55.459 55.803 -0.141 0.000 0.905 29 Q CB 0.978 29.555 28.738 -0.269 0.000 1.186 29 Q HN 0.470 nan 8.270 nan 0.000 0.399 30 V N 5.594 125.536 119.914 0.047 0.000 2.313 30 V HA 0.246 4.368 4.120 0.004 0.000 0.278 30 V C -0.550 175.709 176.094 0.275 0.000 1.017 30 V CA -0.973 61.413 62.300 0.143 0.000 0.823 30 V CB 1.216 33.125 31.823 0.143 0.000 1.010 30 V HN 0.740 nan 8.190 nan 0.000 0.443 31 N N 3.926 122.730 118.700 0.175 0.000 2.434 31 N HA 0.446 5.188 4.740 0.004 0.000 0.272 31 N C -0.465 175.243 175.510 0.330 0.000 1.040 31 N CA -0.217 52.989 53.050 0.259 0.000 0.956 31 N CB 2.134 40.698 38.487 0.129 0.000 1.108 31 N HN 0.382 nan 8.380 nan 0.000 0.481 32 V N 2.220 122.478 119.914 0.573 0.000 2.472 32 V HA 0.333 4.455 4.120 0.004 0.000 0.290 32 V C 0.002 176.171 176.094 0.124 0.000 1.037 32 V CA -0.945 61.471 62.300 0.193 0.000 0.908 32 V CB 1.687 33.454 31.823 -0.093 0.000 0.985 32 V HN 0.412 nan 8.190 nan 0.000 0.454 33 L N 4.814 126.094 121.223 0.096 0.000 2.265 33 L HA 0.821 5.163 4.340 0.004 0.000 0.289 33 L C -0.570 176.391 176.870 0.152 0.000 1.033 33 L CA 0.888 55.797 54.840 0.116 0.000 0.814 33 L CB 0.409 42.547 42.059 0.132 0.000 1.203 33 L HN 0.901 nan 8.230 nan 0.000 0.423 34 D N 2.834 123.302 120.400 0.115 0.000 2.918 34 D HA 0.374 5.016 4.640 0.004 0.000 0.342 34 D C -1.163 175.172 176.300 0.058 0.000 1.403 34 D CA 0.113 54.203 54.000 0.149 0.000 0.776 34 D CB 1.143 42.029 40.800 0.145 0.000 1.365 34 D HN 0.667 nan 8.370 nan 0.000 0.468 35 A N 0.487 123.337 122.820 0.050 0.000 2.429 35 A HA 0.332 4.654 4.320 0.004 0.000 0.242 35 A C -0.105 177.474 177.584 -0.008 0.000 1.088 35 A CA 0.177 52.223 52.037 0.014 0.000 0.784 35 A CB -0.069 18.941 19.000 0.017 0.000 1.038 35 A HN 0.394 nan 8.150 nan 0.000 0.501 36 D N 0.726 121.119 120.400 -0.010 0.000 2.399 36 D HA 0.060 4.702 4.640 0.004 0.000 0.241 36 D C 0.897 177.178 176.300 -0.032 0.000 1.133 36 D CA 0.734 54.721 54.000 -0.022 0.000 0.890 36 D CB 0.221 41.016 40.800 -0.009 0.000 1.201 36 D HN 0.681 nan 8.370 nan 0.000 0.432 37 N N 0.111 118.780 118.700 -0.052 0.000 2.741 37 N HA -0.235 4.507 4.740 0.004 0.000 0.250 37 N C -0.474 175.003 175.510 -0.054 0.000 1.115 37 N CA 0.401 53.421 53.050 -0.051 0.000 0.724 37 N CB -0.514 37.957 38.487 -0.026 0.000 1.090 37 N HN 0.458 nan 8.380 nan 0.000 0.558 38 S N -0.621 115.036 115.700 -0.073 0.000 2.608 38 S HA 0.313 4.785 4.470 0.004 0.000 0.261 38 S C -1.283 173.270 174.600 -0.079 0.000 1.314 38 S CA -0.824 57.342 58.200 -0.058 0.000 0.992 38 S CB 1.142 64.315 63.200 -0.045 0.000 0.935 38 S HN -0.098 nan 8.310 nan 0.000 0.564 39 P HA -0.158 nan 4.420 nan 0.000 0.218 39 P C 1.236 178.479 177.300 -0.097 0.000 1.150 39 P CA 2.241 65.300 63.100 -0.067 0.000 0.841 39 P CB -0.183 31.477 31.700 -0.067 0.000 0.784 40 A N -1.215 121.528 122.820 -0.129 0.000 1.984 40 A HA -0.042 4.280 4.320 0.004 0.000 0.214 40 A C 2.026 179.500 177.584 -0.183 0.000 1.173 40 A CA 0.890 52.843 52.037 -0.140 0.000 0.673 40 A CB -0.535 18.385 19.000 -0.133 0.000 0.830 40 A HN 0.097 nan 8.150 nan 0.000 0.453 41 K N -0.023 120.211 120.400 -0.277 0.000 2.103 41 K HA -0.120 4.202 4.320 0.004 0.000 0.204 41 K C 1.994 178.487 176.600 -0.179 0.000 1.052 41 K CA 1.269 57.301 56.287 -0.425 0.000 0.945 41 K CB -0.194 32.045 32.500 -0.435 0.000 0.722 41 K HN 0.563 nan 8.250 nan 0.000 0.443 42 Q N 0.540 120.268 119.800 -0.119 0.000 2.325 42 Q HA -0.167 4.176 4.340 0.004 0.000 0.211 42 Q C 1.478 177.452 176.000 -0.044 0.000 0.988 42 Q CA 1.317 57.081 55.803 -0.065 0.000 0.887 42 Q CB -0.305 28.404 28.738 -0.050 0.000 0.915 42 Q HN 0.523 nan 8.270 nan 0.000 0.440 43 I N -4.302 116.242 120.570 -0.044 0.000 3.569 43 I HA 0.370 4.542 4.170 0.004 0.000 0.334 43 I C -0.144 175.980 176.117 0.012 0.000 1.570 43 I CA -0.531 60.759 61.300 -0.018 0.000 1.082 43 I CB 1.323 39.309 38.000 -0.024 0.000 1.323 43 I HN -0.204 nan 8.210 nan 0.000 0.489 44 S N 1.866 117.580 115.700 0.023 0.000 2.385 44 S HA 0.663 5.136 4.470 0.004 0.000 0.191 44 S C -0.107 174.482 174.600 -0.018 0.000 1.196 44 S CA -0.179 58.064 58.200 0.071 0.000 1.178 44 S CB 0.647 63.947 63.200 0.166 0.000 1.258 44 S HN 0.469 nan 8.310 nan 0.000 0.430 45 A N 4.331 127.148 122.820 -0.005 0.000 2.922 45 A HA 0.633 4.955 4.320 0.004 0.000 0.298 45 A C 0.051 177.631 177.584 -0.007 0.000 1.588 45 A CA -0.003 52.018 52.037 -0.026 0.000 1.288 45 A CB -0.794 18.210 19.000 0.008 0.000 1.130 45 A HN 1.081 nan 8.150 nan 0.000 0.557 46 H N -2.476 116.580 119.070 -0.024 0.000 2.942 46 H HA 0.601 5.159 4.556 0.004 0.000 0.316 46 H C -0.587 174.671 175.328 -0.117 0.000 1.323 46 H CA -0.760 55.237 56.048 -0.086 0.000 1.144 46 H CB 0.485 30.173 29.762 -0.125 0.000 1.866 46 H HN 0.130 nan 8.280 nan 0.000 0.545 47 D N -1.035 119.454 120.400 0.148 0.000 2.340 47 D HA 0.191 4.833 4.640 0.004 0.000 0.217 47 D C 1.621 177.960 176.300 0.065 0.000 1.081 47 D CA 0.672 54.710 54.000 0.064 0.000 0.842 47 D CB -0.131 40.690 40.800 0.034 0.000 0.934 47 D HN 0.762 nan 8.370 nan 0.000 0.511 48 G N -0.788 108.109 108.800 0.162 0.000 2.985 48 G HA2 -0.076 3.886 3.960 0.004 0.000 0.209 48 G HA3 -0.076 3.886 3.960 0.004 0.000 0.209 48 G C 0.650 175.569 174.900 0.032 0.000 1.165 48 G CA -0.131 44.992 45.100 0.039 0.000 0.776 48 G HN 0.304 nan 8.290 nan 0.000 0.541 49 H N -0.384 118.756 119.070 0.117 0.000 2.730 49 H HA 0.310 4.868 4.556 0.004 0.000 0.376 49 H C -0.228 175.125 175.328 0.041 0.000 1.299 49 H CA 0.024 56.105 56.048 0.055 0.000 1.447 49 H CB 1.220 30.967 29.762 -0.025 0.000 1.493 49 H HN -0.119 nan 8.280 nan 0.000 0.619 50 V N 1.652 121.673 119.914 0.179 0.000 2.487 50 V HA 0.140 4.262 4.120 0.004 0.000 0.298 50 V C 0.276 176.418 176.094 0.079 0.000 1.028 50 V CA -0.846 61.515 62.300 0.102 0.000 0.860 50 V CB 1.825 33.697 31.823 0.083 0.000 0.991 50 V HN 0.731 nan 8.190 nan 0.000 0.427 51 T N 4.020 118.606 114.554 0.054 0.000 2.832 51 T HA 0.695 5.048 4.350 0.004 0.000 0.296 51 T C 0.495 175.206 174.700 0.019 0.000 0.968 51 T CA 0.730 62.849 62.100 0.031 0.000 1.107 51 T CB 1.049 69.931 68.868 0.023 0.000 0.916 51 T HN 1.420 nan 8.240 nan 0.000 0.517 52 G N 1.677 110.481 108.800 0.007 0.000 2.346 52 G HA2 0.306 4.269 3.960 0.004 0.000 0.294 52 G HA3 0.306 4.269 3.960 0.004 0.000 0.294 52 G C -0.829 174.047 174.900 -0.040 0.000 1.294 52 G CA -0.364 44.725 45.100 -0.018 0.000 0.962 52 G HN 0.823 nan 8.290 nan 0.000 0.508 53 S N -1.292 114.343 115.700 -0.110 0.000 2.638 53 S HA 0.692 5.165 4.470 0.004 0.000 0.298 53 S C 1.284 175.757 174.600 -0.212 0.000 1.111 53 S CA 0.195 58.223 58.200 -0.287 0.000 1.027 53 S CB 0.906 63.818 63.200 -0.481 0.000 1.064 53 S HN 1.454 nan 8.310 nan 0.000 0.525 54 F N 1.464 121.422 119.950 0.014 0.000 2.604 54 F HA 0.385 4.914 4.527 0.004 0.000 0.298 54 F C 1.343 177.161 175.800 0.030 0.000 1.131 54 F CA 0.239 58.248 58.000 0.014 0.000 1.457 54 F CB -0.418 38.582 39.000 -0.001 0.000 1.095 54 F HN 0.438 nan 8.300 nan 0.000 0.574 55 K N 0.796 121.066 120.400 -0.217 0.000 2.437 55 K HA 0.112 4.435 4.320 0.004 0.000 0.205 55 K C -0.076 176.496 176.600 -0.046 0.000 1.026 55 K CA -0.012 56.249 56.287 -0.044 0.000 1.153 55 K CB 0.157 32.596 32.500 -0.103 0.000 0.863 55 K HN 0.287 nan 8.250 nan 0.000 0.502 56 E N 1.584 121.750 120.200 -0.058 0.000 2.063 56 E HA 0.074 4.426 4.350 0.004 0.000 0.265 56 E C 0.536 177.133 176.600 -0.004 0.000 0.919 56 E CA -0.306 56.071 56.400 -0.039 0.000 0.756 56 E CB 0.558 30.220 29.700 -0.064 0.000 1.120 56 E HN -0.035 nan 8.360 nan 0.000 0.414 57 R N 2.331 122.834 120.500 0.005 0.000 2.261 57 R HA -0.269 4.073 4.340 0.004 0.000 0.252 57 R C 1.257 177.561 176.300 0.006 0.000 1.116 57 R CA 2.254 58.360 56.100 0.010 0.000 0.942 57 R CB -0.141 30.159 30.300 -0.000 0.000 0.932 57 R HN 0.510 nan 8.270 nan 0.000 0.441 58 E N -1.041 119.159 120.200 0.000 0.000 2.285 58 E HA 0.074 4.426 4.350 0.004 0.000 0.194 58 E C 1.708 178.312 176.600 0.008 0.000 0.997 58 E CA 1.077 57.478 56.400 0.001 0.000 0.845 58 E CB -0.157 29.541 29.700 -0.003 0.000 0.782 58 E HN 0.480 nan 8.360 nan 0.000 0.491 59 A N 0.578 123.403 122.820 0.009 0.000 1.878 59 A HA -0.051 4.271 4.320 0.004 0.000 0.213 59 A C 2.496 180.100 177.584 0.033 0.000 1.192 59 A CA 0.877 52.925 52.037 0.018 0.000 0.619 59 A CB -0.544 18.461 19.000 0.009 0.000 0.837 59 A HN 0.110 nan 8.150 nan 0.000 0.446 60 V N 0.290 120.226 119.914 0.036 0.000 2.282 60 V HA -0.293 3.830 4.120 0.004 0.000 0.249 60 V C 2.660 178.774 176.094 0.034 0.000 1.057 60 V CA 2.455 64.784 62.300 0.048 0.000 1.032 60 V CB -0.802 31.053 31.823 0.054 0.000 0.645 60 V HN 0.591 nan 8.190 nan 0.000 0.447 61 R N -0.600 119.913 120.500 0.021 0.000 2.090 61 R HA -0.190 4.153 4.340 0.004 0.000 0.228 61 R C 2.428 178.737 176.300 0.016 0.000 1.110 61 R CA 1.637 57.745 56.100 0.013 0.000 0.973 61 R CB -0.140 30.163 30.300 0.004 0.000 0.869 61 R HN 0.552 nan 8.270 nan 0.000 0.440 62 Q N 0.959 120.770 119.800 0.019 0.000 1.993 62 Q HA -0.177 4.165 4.340 0.004 0.000 0.202 62 Q C 1.975 177.992 176.000 0.028 0.000 0.984 62 Q CA 1.719 57.534 55.803 0.021 0.000 0.837 62 Q CB -0.622 28.129 28.738 0.023 0.000 0.902 62 Q HN 0.309 nan 8.270 nan 0.000 0.423 63 L N 0.422 121.668 121.223 0.040 0.000 2.034 63 L HA -0.239 4.103 4.340 0.004 0.000 0.217 63 L C 2.169 179.062 176.870 0.038 0.000 1.077 63 L CA 2.664 57.533 54.840 0.049 0.000 0.769 63 L CB -1.047 41.050 42.059 0.063 0.000 0.890 63 L HN 0.339 nan 8.230 nan 0.000 0.435 64 A N -0.285 122.555 122.820 0.034 0.000 2.019 64 A HA -0.222 4.100 4.320 0.004 0.000 0.219 64 A C 2.109 179.704 177.584 0.019 0.000 1.164 64 A CA 1.620 53.674 52.037 0.028 0.000 0.644 64 A CB -0.714 18.301 19.000 0.025 0.000 0.805 64 A HN 0.683 nan 8.150 nan 0.000 0.449 65 K N 0.141 120.551 120.400 0.016 0.000 2.569 65 K HA 0.014 4.336 4.320 0.004 0.000 0.193 65 K C 0.438 177.042 176.600 0.006 0.000 1.026 65 K CA 1.281 57.574 56.287 0.010 0.000 1.093 65 K CB -0.380 32.124 32.500 0.007 0.000 0.849 65 K HN 0.359 nan 8.250 nan 0.000 0.509 66 T N -2.571 111.988 114.554 0.008 0.000 3.399 66 T HA 0.223 4.575 4.350 0.004 0.000 0.305 66 T C -0.033 174.663 174.700 -0.006 0.000 0.983 66 T CA -0.379 61.721 62.100 -0.001 0.000 0.967 66 T CB -0.912 67.957 68.868 0.002 0.000 1.186 66 T HN 0.391 nan 8.240 nan 0.000 0.504 67 C N -0.451 118.850 119.300 0.002 0.000 3.086 67 C HA 0.680 5.142 4.460 0.004 0.000 0.311 67 C C 0.445 175.436 174.990 0.002 0.000 1.260 67 C CA -0.716 58.301 59.018 -0.002 0.000 1.426 67 C CB 1.670 29.417 27.740 0.012 0.000 1.826 67 C HN 0.234 nan 8.230 nan 0.000 0.474 68 D N 0.393 120.791 120.400 -0.004 0.000 2.317 68 D HA 0.087 4.729 4.640 0.004 0.000 0.211 68 D C 0.445 176.753 176.300 0.012 0.000 0.966 68 D CA 1.280 55.281 54.000 0.002 0.000 0.876 68 D CB 0.879 41.676 40.800 -0.006 0.000 0.927 68 D HN 0.549 nan 8.370 nan 0.000 0.519 69 V N 0.722 120.647 119.914 0.018 0.000 2.891 69 V HA 0.257 4.379 4.120 0.004 0.000 0.304 69 V C -1.548 174.567 176.094 0.035 0.000 1.171 69 V CA -0.714 61.601 62.300 0.026 0.000 0.943 69 V CB 2.509 34.344 31.823 0.020 0.000 1.037 69 V HN -0.259 nan 8.190 nan 0.000 0.427 70 V N 5.836 125.776 119.914 0.043 0.000 2.398 70 V HA 0.712 4.834 4.120 0.004 0.000 0.286 70 V C 0.310 176.436 176.094 0.053 0.000 1.026 70 V CA 0.178 62.508 62.300 0.049 0.000 0.868 70 V CB 1.652 33.506 31.823 0.052 0.000 0.982 70 V HN 1.062 nan 8.190 nan 0.000 0.443 71 T N 3.349 117.936 114.554 0.055 0.000 2.773 71 T HA 0.887 5.239 4.350 0.004 0.000 0.278 71 T C -0.916 173.788 174.700 0.006 0.000 1.011 71 T CA 0.011 62.149 62.100 0.063 0.000 1.014 71 T CB 1.918 70.887 68.868 0.168 0.000 1.293 71 T HN 0.976 nan 8.240 nan 0.000 0.554 72 A N 0.942 123.732 122.820 -0.050 0.000 2.449 72 A HA 0.657 4.980 4.320 0.004 0.000 0.302 72 A C -0.055 177.391 177.584 -0.230 0.000 1.048 72 A CA -0.576 51.379 52.037 -0.138 0.000 0.708 72 A CB 1.502 20.413 19.000 -0.147 0.000 1.274 72 A HN 0.898 nan 8.150 nan 0.000 0.410 73 E N 1.413 121.451 120.200 -0.269 0.000 2.476 73 E HA 0.459 4.811 4.350 0.004 0.000 0.196 73 E C 0.016 176.387 176.600 -0.382 0.000 1.029 73 E CA 0.104 56.322 56.400 -0.303 0.000 0.896 73 E CB 0.387 29.938 29.700 -0.249 0.000 1.012 73 E HN 0.592 nan 8.360 nan 0.000 0.475 74 I N -0.794 119.518 120.570 -0.430 0.000 3.004 74 I HA 0.281 4.453 4.170 0.004 0.000 0.305 74 I C -0.585 175.270 176.117 -0.436 0.000 1.312 74 I CA -0.691 60.309 61.300 -0.500 0.000 0.992 74 I CB 2.324 39.911 38.000 -0.688 0.000 1.282 74 I HN -0.224 nan 8.210 nan 0.000 0.449 75 E N 1.907 121.782 120.200 -0.542 0.000 2.415 75 E HA 0.128 4.480 4.350 0.004 0.000 0.197 75 E C -0.208 176.141 176.600 -0.418 0.000 1.007 75 E CA 0.346 56.439 56.400 -0.512 0.000 0.890 75 E CB 0.214 29.555 29.700 -0.599 0.000 0.891 75 E HN 0.373 nan 8.360 nan 0.000 0.496 76 H N 0.437 119.526 119.070 0.033 0.000 2.768 76 H HA 0.150 4.708 4.556 0.004 0.000 0.219 76 H C 0.083 175.574 175.328 0.271 0.000 1.898 76 H CA -0.143 56.002 56.048 0.161 0.000 1.313 76 H CB -1.099 28.794 29.762 0.219 0.000 1.701 76 H HN -0.016 nan 8.280 nan 0.000 0.534 77 V N -1.447 118.614 119.914 0.245 0.000 2.994 77 V HA 0.329 4.451 4.120 0.004 0.000 0.318 77 V C 0.319 176.523 176.094 0.185 0.000 1.085 77 V CA -1.181 61.276 62.300 0.261 0.000 0.998 77 V CB 2.653 34.581 31.823 0.176 0.000 1.063 77 V HN 0.144 nan 8.190 nan 0.000 0.447 78 D N 2.138 122.634 120.400 0.160 0.000 2.402 78 D HA 0.177 4.819 4.640 0.004 0.000 0.235 78 D C 1.405 177.764 176.300 0.097 0.000 1.226 78 D CA 0.561 54.650 54.000 0.149 0.000 0.918 78 D CB 0.994 41.866 40.800 0.119 0.000 1.043 78 D HN 0.961 nan 8.370 nan 0.000 0.506 79 T N 0.926 115.512 114.554 0.053 0.000 3.113 79 T HA -0.116 4.236 4.350 0.004 0.000 0.263 79 T C 1.437 175.927 174.700 -0.350 0.000 1.143 79 T CA 0.709 62.760 62.100 -0.083 0.000 1.090 79 T CB -0.400 68.447 68.868 -0.034 0.000 0.922 79 T HN 0.342 nan 8.240 nan 0.000 0.521 80 Y N 1.484 121.719 120.300 -0.109 0.000 2.269 80 Y HA 0.389 4.942 4.550 0.004 0.000 0.294 80 Y C 3.003 178.777 175.900 -0.210 0.000 1.120 80 Y CA 0.502 58.483 58.100 -0.197 0.000 1.159 80 Y CB -0.744 37.652 38.460 -0.107 0.000 1.024 80 Y HN 0.301 nan 8.280 nan 0.000 0.532 81 A N 0.348 123.182 122.820 0.023 0.000 1.902 81 A HA -0.162 4.161 4.320 0.004 0.000 0.217 81 A C 2.181 179.705 177.584 -0.099 0.000 1.181 81 A CA 1.559 53.582 52.037 -0.023 0.000 0.623 81 A CB -1.115 17.891 19.000 0.011 0.000 0.818 81 A HN 0.475 nan 8.150 nan 0.000 0.443 82 L N -0.867 120.278 121.223 -0.129 0.000 2.046 82 L HA -0.215 4.127 4.340 0.004 0.000 0.208 82 L C 2.675 179.299 176.870 -0.410 0.000 1.077 82 L CA 1.865 56.612 54.840 -0.156 0.000 0.747 82 L CB -0.492 41.553 42.059 -0.023 0.000 0.896 82 L HN 0.619 nan 8.230 nan 0.000 0.432 83 E N 0.404 120.087 120.200 -0.861 0.000 2.110 83 E HA -0.277 4.075 4.350 0.004 0.000 0.193 83 E C 2.017 178.341 176.600 -0.460 0.000 0.988 83 E CA 1.260 56.922 56.400 -1.230 0.000 0.804 83 E CB 0.121 28.883 29.700 -1.563 0.000 0.745 83 E HN 0.434 nan 8.360 nan 0.000 0.458 84 E N -0.300 119.725 120.200 -0.292 0.000 2.110 84 E HA -0.149 4.204 4.350 0.004 0.000 0.193 84 E C 1.856 178.402 176.600 -0.090 0.000 0.988 84 E CA 1.506 57.821 56.400 -0.142 0.000 0.804 84 E CB 0.272 29.920 29.700 -0.088 0.000 0.745 84 E HN 0.318 nan 8.360 nan 0.000 0.458 85 V N -2.595 117.266 119.914 -0.088 0.000 3.596 85 V HA 0.357 4.479 4.120 0.004 0.000 0.289 85 V C 1.804 177.894 176.094 -0.006 0.000 1.336 85 V CA 0.553 62.832 62.300 -0.034 0.000 1.137 85 V CB 0.100 31.913 31.823 -0.017 0.000 0.966 85 V HN 0.208 nan 8.190 nan 0.000 0.428 86 A N 1.515 124.328 122.820 -0.012 0.000 2.042 86 A HA -0.179 4.143 4.320 0.004 0.000 0.222 86 A C 2.313 179.937 177.584 0.066 0.000 1.167 86 A CA 2.493 54.573 52.037 0.071 0.000 0.649 86 A CB -0.752 18.333 19.000 0.142 0.000 0.809 86 A HN 0.686 nan 8.150 nan 0.000 0.457 87 S N -0.780 114.942 115.700 0.038 0.000 2.527 87 S HA 0.016 4.489 4.470 0.004 0.000 0.222 87 S C 1.285 175.900 174.600 0.026 0.000 0.985 87 S CA 1.102 59.322 58.200 0.034 0.000 0.921 87 S CB 0.043 63.256 63.200 0.023 0.000 0.772 87 S HN 0.703 nan 8.310 nan 0.000 0.529 88 E N 0.167 120.381 120.200 0.022 0.000 2.476 88 E HA 0.389 4.741 4.350 0.004 0.000 0.199 88 E C -0.174 176.438 176.600 0.021 0.000 1.021 88 E CA -0.078 56.332 56.400 0.018 0.000 0.907 88 E CB 1.173 30.879 29.700 0.011 0.000 0.974 88 E HN 0.183 nan 8.360 nan 0.000 0.489 89 V N -0.048 119.884 119.914 0.030 0.000 3.236 89 V HA 0.259 4.381 4.120 0.004 0.000 0.287 89 V C -1.646 174.475 176.094 0.046 0.000 1.491 89 V CA -1.052 61.268 62.300 0.032 0.000 1.037 89 V CB 2.108 33.949 31.823 0.030 0.000 1.160 89 V HN -0.105 nan 8.190 nan 0.000 0.453 90 K N 3.153 123.578 120.400 0.041 0.000 2.154 90 K HA 0.686 5.009 4.320 0.004 0.000 0.264 90 K C -0.916 175.720 176.600 0.059 0.000 1.008 90 K CA 0.042 56.358 56.287 0.048 0.000 0.937 90 K CB 1.057 33.577 32.500 0.033 0.000 1.002 90 K HN 0.530 nan 8.250 nan 0.000 0.469 91 I N 2.257 122.871 120.570 0.073 0.000 2.447 91 I HA 0.274 4.446 4.170 0.004 0.000 0.287 91 I C -0.735 175.414 176.117 0.054 0.000 1.023 91 I CA -0.589 60.761 61.300 0.084 0.000 1.083 91 I CB 1.645 39.736 38.000 0.152 0.000 1.245 91 I HN 0.383 nan 8.210 nan 0.000 0.434 92 E N 7.348 127.572 120.200 0.039 0.000 2.278 92 E HA 0.387 4.739 4.350 0.004 0.000 0.272 92 E C -2.637 173.979 176.600 0.027 0.000 0.890 92 E CA -1.697 54.714 56.400 0.018 0.000 0.770 92 E CB 2.719 32.414 29.700 -0.008 0.000 1.212 92 E HN 0.204 nan 8.360 nan 0.000 0.415 93 P HA -0.000 nan 4.420 nan 0.000 0.274 93 P C 0.138 177.433 177.300 -0.009 0.000 1.260 93 P CA -0.345 62.755 63.100 -0.000 0.000 0.793 93 P CB 0.436 32.103 31.700 -0.056 0.000 1.048 94 S N 0.699 116.382 115.700 -0.029 0.000 2.558 94 S HA -0.035 4.438 4.470 0.004 0.000 0.288 94 S C 1.611 176.129 174.600 -0.137 0.000 1.318 94 S CA -0.649 57.480 58.200 -0.120 0.000 1.056 94 S CB -0.391 62.667 63.200 -0.237 0.000 0.853 94 S HN 0.722 nan 8.310 nan 0.000 0.505 95 W N 2.737 124.018 121.300 -0.032 0.000 2.350 95 W HA -0.187 4.476 4.660 0.004 0.000 0.289 95 W C 1.044 177.516 176.519 -0.078 0.000 1.215 95 W CA 1.049 58.356 57.345 -0.064 0.000 1.236 95 W CB -1.110 28.306 29.460 -0.074 0.000 1.130 95 W HN 0.692 nan 8.180 nan 0.000 0.541 96 Q N 1.432 120.675 119.800 -0.929 0.000 2.167 96 Q HA -0.017 4.325 4.340 0.004 0.000 0.202 96 Q C 2.786 178.646 176.000 -0.233 0.000 0.970 96 Q CA 2.517 57.913 55.803 -0.679 0.000 0.855 96 Q CB -0.840 27.356 28.738 -0.904 0.000 0.911 96 Q HN 0.342 nan 8.270 nan 0.000 0.438 97 A N 0.708 123.424 122.820 -0.172 0.000 1.877 97 A HA -0.173 4.149 4.320 0.004 0.000 0.216 97 A C 2.076 179.558 177.584 -0.170 0.000 1.186 97 A CA 1.258 53.262 52.037 -0.056 0.000 0.620 97 A CB -0.707 18.296 19.000 0.006 0.000 0.822 97 A HN 0.335 nan 8.150 nan 0.000 0.443 98 I N -1.182 119.312 120.570 -0.128 0.000 2.127 98 I HA -0.280 3.892 4.170 0.004 0.000 0.241 98 I C 2.786 178.871 176.117 -0.053 0.000 1.075 98 I CA 1.855 63.087 61.300 -0.114 0.000 1.334 98 I CB -0.449 37.521 38.000 -0.050 0.000 1.040 98 I HN 0.377 nan 8.210 nan 0.000 0.405 99 R N 0.460 120.971 120.500 0.018 0.000 2.083 99 R HA -0.177 4.165 4.340 0.004 0.000 0.237 99 R C 2.368 178.693 176.300 0.042 0.000 1.137 99 R CA 2.367 58.497 56.100 0.050 0.000 0.951 99 R CB -0.298 30.055 30.300 0.088 0.000 0.851 99 R HN 0.319 nan 8.270 nan 0.000 0.434 100 T N 1.152 115.715 114.554 0.014 0.000 2.622 100 T HA -0.149 4.203 4.350 0.004 0.000 0.266 100 T C 1.858 176.570 174.700 0.020 0.000 1.047 100 T CA 1.743 63.869 62.100 0.043 0.000 1.159 100 T CB -0.243 68.672 68.868 0.079 0.000 0.863 100 T HN 0.202 nan 8.240 nan 0.000 0.422 101 I N 2.014 122.519 120.570 -0.109 0.000 2.248 101 I HA -0.287 3.885 4.170 0.004 0.000 0.248 101 I C 2.895 178.979 176.117 -0.053 0.000 1.107 101 I CA 1.590 62.791 61.300 -0.164 0.000 1.373 101 I CB -0.646 37.107 38.000 -0.412 0.000 1.055 101 I HN 0.474 nan 8.210 nan 0.000 0.418 102 Q N 0.786 120.571 119.800 -0.025 0.000 2.364 102 Q HA -0.172 4.170 4.340 0.004 0.000 0.209 102 Q C 0.808 176.920 176.000 0.186 0.000 0.977 102 Q CA 1.109 56.950 55.803 0.065 0.000 0.885 102 Q CB -0.291 28.493 28.738 0.076 0.000 0.941 102 Q HN 0.398 nan 8.270 nan 0.000 0.464 103 N N 0.687 119.472 118.700 0.142 0.000 2.476 103 N HA 0.127 4.869 4.740 0.004 0.000 0.257 103 N C -0.281 175.309 175.510 0.133 0.000 0.970 103 N CA -0.195 52.953 53.050 0.163 0.000 0.938 103 N CB 1.348 39.932 38.487 0.161 0.000 1.144 103 N HN 0.105 nan 8.380 nan 0.000 0.500 104 K N 2.058 122.550 120.400 0.154 0.000 2.103 104 K HA -0.147 4.176 4.320 0.004 0.000 0.207 104 K C 1.348 177.921 176.600 -0.045 0.000 1.048 104 K CA 1.371 57.727 56.287 0.115 0.000 0.930 104 K CB -0.034 32.609 32.500 0.238 0.000 0.716 104 K HN 0.466 nan 8.250 nan 0.000 0.444 105 F N 2.228 121.992 119.950 -0.310 0.000 2.128 105 F HA -0.148 4.381 4.527 0.004 0.000 0.295 105 F C 1.760 177.423 175.800 -0.227 0.000 1.100 105 F CA 1.336 58.987 58.000 -0.582 0.000 1.260 105 F CB -0.184 38.483 39.000 -0.555 0.000 1.009 105 F HN 0.011 nan 8.300 nan 0.000 0.476 106 N N 0.493 119.222 118.700 0.048 0.000 2.166 106 N HA -0.226 4.516 4.740 0.004 0.000 0.186 106 N C 1.898 177.446 175.510 0.062 0.000 1.019 106 N CA 1.346 54.429 53.050 0.054 0.000 0.856 106 N CB -0.730 37.842 38.487 0.141 0.000 0.993 106 N HN 0.523 nan 8.380 nan 0.000 0.426 107 Q N 1.145 120.991 119.800 0.077 0.000 2.030 107 Q HA -0.159 4.183 4.340 0.004 0.000 0.204 107 Q C 1.493 177.588 176.000 0.158 0.000 0.986 107 Q CA 1.442 57.346 55.803 0.168 0.000 0.843 107 Q CB 0.086 28.884 28.738 0.100 0.000 0.904 107 Q HN 0.278 nan 8.270 nan 0.000 0.420 108 K N 0.177 120.578 120.400 0.001 0.000 2.032 108 K HA -0.174 4.149 4.320 0.004 0.000 0.209 108 K C 1.933 178.508 176.600 -0.041 0.000 1.048 108 K CA 1.527 57.796 56.287 -0.030 0.000 0.927 108 K CB -0.180 32.245 32.500 -0.125 0.000 0.712 108 K HN 0.387 nan 8.250 nan 0.000 0.441 109 E N 0.259 120.371 120.200 -0.146 0.000 2.150 109 E HA -0.203 4.149 4.350 0.004 0.000 0.193 109 E C 2.072 178.669 176.600 -0.004 0.000 0.985 109 E CA 1.043 57.379 56.400 -0.107 0.000 0.814 109 E CB -0.356 29.241 29.700 -0.172 0.000 0.752 109 E HN 0.468 nan 8.360 nan 0.000 0.466 110 H N 1.189 120.261 119.070 0.003 0.000 2.321 110 H HA -0.036 4.522 4.556 0.004 0.000 0.300 110 H C 2.101 177.466 175.328 0.062 0.000 1.087 110 H CA 1.426 57.498 56.048 0.040 0.000 1.319 110 H CB -0.230 29.577 29.762 0.075 0.000 1.379 110 H HN 0.022 nan 8.280 nan 0.000 0.501 111 L N -0.250 120.964 121.223 -0.015 0.000 2.141 111 L HA -0.061 4.281 4.340 0.004 0.000 0.209 111 L C 2.659 179.523 176.870 -0.010 0.000 1.094 111 L CA 0.918 55.731 54.840 -0.044 0.000 0.763 111 L CB -0.273 41.817 42.059 0.051 0.000 0.908 111 L HN 0.226 nan 8.230 nan 0.000 0.437 112 R N 0.010 120.496 120.500 -0.023 0.000 2.193 112 R HA -0.132 4.210 4.340 0.004 0.000 0.229 112 R C 2.054 178.316 176.300 -0.063 0.000 1.110 112 R CA 0.904 56.985 56.100 -0.032 0.000 0.988 112 R CB -0.034 30.241 30.300 -0.042 0.000 0.871 112 R HN 0.331 nan 8.270 nan 0.000 0.458 113 K N -0.763 119.572 120.400 -0.108 0.000 2.296 113 K HA -0.103 4.219 4.320 0.004 0.000 0.200 113 K C 0.903 177.312 176.600 -0.318 0.000 1.048 113 K CA 0.952 57.112 56.287 -0.210 0.000 0.966 113 K CB 0.163 32.483 32.500 -0.301 0.000 0.754 113 K HN 0.255 nan 8.250 nan 0.000 0.466 114 Y N 0.104 120.277 120.300 -0.210 0.000 2.461 114 Y HA 0.076 4.629 4.550 0.004 0.000 0.277 114 Y C 1.545 177.369 175.900 -0.126 0.000 1.182 114 Y CA 0.519 58.505 58.100 -0.191 0.000 1.276 114 Y CB 0.657 38.959 38.460 -0.263 0.000 1.087 114 Y HN 0.303 nan 8.280 nan 0.000 0.519 115 G N -0.073 108.724 108.800 -0.005 0.000 2.253 115 G HA2 -0.290 3.673 3.960 0.004 0.000 0.251 115 G HA3 -0.290 3.673 3.960 0.004 0.000 0.251 115 G C 0.134 175.039 174.900 0.009 0.000 0.998 115 G CA 0.028 45.125 45.100 -0.006 0.000 0.621 115 G HN 0.085 nan 8.290 nan 0.000 0.524 116 I N 3.618 124.201 120.570 0.022 0.000 2.943 116 I HA 0.129 4.301 4.170 0.004 0.000 0.296 116 I C -1.280 174.850 176.117 0.022 0.000 1.220 116 I CA -1.981 59.330 61.300 0.018 0.000 1.409 116 I CB -0.634 37.376 38.000 0.017 0.000 1.374 116 I HN 0.102 nan 8.210 nan 0.000 0.545 117 P HA 0.396 nan 4.420 nan 0.000 0.275 117 P C -0.637 176.701 177.300 0.063 0.000 1.227 117 P CA -0.317 62.807 63.100 0.041 0.000 0.781 117 P CB 1.236 32.963 31.700 0.045 0.000 0.906 118 M N -0.205 119.445 119.600 0.083 0.000 2.569 118 M HA 0.571 5.053 4.480 0.004 0.000 0.287 118 M C -1.081 175.303 176.300 0.141 0.000 1.130 118 M CA -1.167 54.211 55.300 0.129 0.000 0.885 118 M CB 1.550 34.223 32.600 0.122 0.000 1.759 118 M HN 0.245 nan 8.290 nan 0.000 0.515 119 A N 1.614 124.553 122.820 0.197 0.000 2.603 119 A HA 0.114 4.437 4.320 0.004 0.000 0.235 119 A C 0.207 177.888 177.584 0.161 0.000 1.035 119 A CA 0.600 52.742 52.037 0.175 0.000 0.755 119 A CB -0.070 19.041 19.000 0.185 0.000 0.954 119 A HN 0.896 nan 8.150 nan 0.000 0.511 120 E N 1.628 121.887 120.200 0.097 0.000 2.415 120 E HA 0.282 4.635 4.350 0.004 0.000 0.262 120 E C 0.394 177.077 176.600 0.137 0.000 1.038 120 E CA 0.319 56.733 56.400 0.023 0.000 0.921 120 E CB 0.292 30.019 29.700 0.044 0.000 0.950 120 E HN 0.887 nan 8.360 nan 0.000 0.438 121 H N 1.441 120.619 119.070 0.180 0.000 2.928 121 H HA 0.624 5.182 4.556 0.004 0.000 0.285 121 H C -0.842 174.646 175.328 0.268 0.000 1.438 121 H CA -1.326 54.887 56.048 0.274 0.000 1.176 121 H CB 1.075 31.107 29.762 0.450 0.000 1.864 121 H HN 0.324 nan 8.280 nan 0.000 0.567 122 R N 1.220 122.075 120.500 0.591 0.000 2.515 122 R HA 0.131 4.473 4.340 0.004 0.000 0.278 122 R C -0.483 176.048 176.300 0.383 0.000 1.107 122 R CA -0.611 55.740 56.100 0.418 0.000 0.945 122 R CB 2.769 33.199 30.300 0.217 0.000 1.219 122 R HN 0.905 nan 8.270 nan 0.000 0.434 123 E N 2.808 123.160 120.200 0.253 0.000 2.371 123 E HA 0.205 4.558 4.350 0.004 0.000 0.257 123 E C -0.900 175.687 176.600 -0.021 0.000 1.134 123 E CA -0.501 55.832 56.400 -0.112 0.000 0.919 123 E CB 0.894 30.111 29.700 -0.805 0.000 1.025 123 E HN 0.249 nan 8.360 nan 0.000 0.438 124 L N 3.667 124.856 121.223 -0.056 0.000 2.295 124 L HA 0.139 4.481 4.340 0.004 0.000 0.281 124 L C 0.761 177.608 176.870 -0.038 0.000 1.018 124 L CA -0.209 54.620 54.840 -0.018 0.000 0.841 124 L CB 1.694 43.748 42.059 -0.009 0.000 1.218 124 L HN 0.591 nan 8.230 nan 0.000 0.424 125 V N 2.404 122.306 119.914 -0.021 0.000 2.759 125 V HA -0.094 4.028 4.120 0.004 0.000 0.256 125 V C 0.910 176.996 176.094 -0.013 0.000 1.080 125 V CA 1.355 63.643 62.300 -0.019 0.000 1.101 125 V CB -0.736 31.085 31.823 -0.003 0.000 0.698 125 V HN 0.846 nan 8.190 nan 0.000 0.477 126 E N -0.855 119.340 120.200 -0.009 0.000 2.456 126 E HA 0.348 4.700 4.350 0.004 0.000 0.276 126 E C -1.298 175.296 176.600 -0.009 0.000 0.981 126 E CA -0.900 55.495 56.400 -0.008 0.000 0.814 126 E CB 0.912 30.610 29.700 -0.003 0.000 1.382 126 E HN 0.050 nan 8.360 nan 0.000 0.459 127 N N 1.428 120.121 118.700 -0.012 0.000 2.908 127 N HA 0.132 4.874 4.740 0.004 0.000 0.316 127 N C -0.726 174.775 175.510 -0.015 0.000 1.619 127 N CA -0.028 53.013 53.050 -0.016 0.000 1.045 127 N CB 1.057 39.529 38.487 -0.025 0.000 1.357 127 N HN 0.542 nan 8.380 nan 0.000 0.501 128 T N -2.953 111.598 114.554 -0.006 0.000 2.943 128 T HA 0.453 4.805 4.350 0.004 0.000 0.284 128 T C -2.002 172.701 174.700 0.004 0.000 1.015 128 T CA -1.742 60.357 62.100 -0.002 0.000 1.042 128 T CB 2.595 71.465 68.868 0.003 0.000 1.055 128 T HN -0.162 nan 8.240 nan 0.000 0.500 129 P HA 0.169 nan 4.420 nan 0.000 0.224 129 P C 1.598 178.916 177.300 0.029 0.000 1.157 129 P CA 0.679 63.789 63.100 0.016 0.000 0.799 129 P CB -0.168 31.537 31.700 0.009 0.000 0.809 130 A N 0.588 123.422 122.820 0.022 0.000 1.851 130 A HA -0.276 4.047 4.320 0.004 0.000 0.216 130 A C 2.369 179.973 177.584 0.033 0.000 1.195 130 A CA 2.269 54.322 52.037 0.027 0.000 0.622 130 A CB -1.504 17.508 19.000 0.019 0.000 0.831 130 A HN 0.182 nan 8.150 nan 0.000 0.444 131 E N -0.586 119.630 120.200 0.027 0.000 2.033 131 E HA -0.227 4.126 4.350 0.004 0.000 0.199 131 E C 1.827 178.450 176.600 0.038 0.000 1.011 131 E CA 1.689 58.106 56.400 0.028 0.000 0.815 131 E CB -0.419 29.292 29.700 0.019 0.000 0.755 131 E HN 0.342 nan 8.360 nan 0.000 0.451 132 L N 0.773 122.020 121.223 0.039 0.000 1.970 132 L HA -0.078 4.264 4.340 0.004 0.000 0.212 132 L C 2.393 179.313 176.870 0.083 0.000 1.071 132 L CA 2.465 57.337 54.840 0.054 0.000 0.751 132 L CB -1.509 40.581 42.059 0.053 0.000 0.889 132 L HN 0.290 nan 8.230 nan 0.000 0.432 133 A N -0.582 122.296 122.820 0.097 0.000 1.940 133 A HA -0.365 3.957 4.320 0.004 0.000 0.221 133 A C 2.475 180.127 177.584 0.113 0.000 1.190 133 A CA 2.500 54.616 52.037 0.132 0.000 0.647 133 A CB -0.755 18.298 19.000 0.090 0.000 0.821 133 A HN 0.563 nan 8.150 nan 0.000 0.457 134 K N -0.512 119.931 120.400 0.072 0.000 1.973 134 K HA -0.115 4.207 4.320 0.004 0.000 0.212 134 K C 1.856 178.483 176.600 0.045 0.000 1.047 134 K CA 1.878 58.198 56.287 0.055 0.000 0.937 134 K CB -0.423 32.105 32.500 0.045 0.000 0.721 134 K HN 0.241 nan 8.250 nan 0.000 0.440 135 V N 1.115 121.053 119.914 0.039 0.000 2.380 135 V HA -0.228 3.894 4.120 0.004 0.000 0.251 135 V C 2.451 178.528 176.094 -0.028 0.000 1.063 135 V CA 2.106 64.422 62.300 0.026 0.000 1.055 135 V CB -1.204 30.642 31.823 0.039 0.000 0.657 135 V HN 0.646 nan 8.190 nan 0.000 0.455 136 G N 1.141 109.912 108.800 -0.048 0.000 2.446 136 G HA2 -0.277 3.685 3.960 0.004 0.000 0.217 136 G HA3 -0.277 3.685 3.960 0.004 0.000 0.217 136 G C 1.308 176.114 174.900 -0.156 0.000 1.168 136 G CA 0.957 45.907 45.100 -0.251 0.000 0.771 136 G HN 0.744 nan 8.290 nan 0.000 0.551 137 E N 0.203 120.414 120.200 0.019 0.000 2.511 137 E HA 0.020 4.372 4.350 0.004 0.000 0.196 137 E C 1.940 178.552 176.600 0.020 0.000 1.066 137 E CA 0.320 56.749 56.400 0.048 0.000 0.871 137 E CB -0.073 29.673 29.700 0.078 0.000 0.863 137 E HN 0.555 nan 8.360 nan 0.000 0.520 138 Q N 0.270 120.070 119.800 0.000 0.000 2.226 138 Q HA 0.072 4.415 4.340 0.004 0.000 0.199 138 Q C 1.406 177.411 176.000 0.008 0.000 0.945 138 Q CA 0.722 56.534 55.803 0.014 0.000 0.861 138 Q CB 0.346 29.100 28.738 0.027 0.000 0.953 138 Q HN 0.327 nan 8.270 nan 0.000 0.490 139 L N -2.104 119.106 121.223 -0.022 0.000 3.016 139 L HA 0.491 4.833 4.340 0.004 0.000 0.267 139 L C 0.715 177.561 176.870 -0.040 0.000 1.182 139 L CA -0.022 54.815 54.840 -0.005 0.000 0.997 139 L CB 0.591 42.672 42.059 0.036 0.000 1.354 139 L HN 0.098 nan 8.230 nan 0.000 0.569 140 G N -0.298 108.424 108.800 -0.131 0.000 2.796 140 G HA2 -0.254 3.708 3.960 0.004 0.000 0.226 140 G HA3 -0.254 3.708 3.960 0.004 0.000 0.226 140 G C -0.989 173.695 174.900 -0.361 0.000 1.381 140 G CA -0.333 44.674 45.100 -0.156 0.000 0.867 140 G HN 0.100 nan 8.290 nan 0.000 0.552 141 Y N 0.519 120.840 120.300 0.035 0.000 2.524 141 Y HA 0.670 5.222 4.550 0.004 0.000 0.344 141 Y C -0.975 174.865 175.900 -0.100 0.000 1.012 141 Y CA -1.093 56.996 58.100 -0.018 0.000 1.068 141 Y CB 1.820 40.262 38.460 -0.030 0.000 1.249 141 Y HN 0.697 nan 8.280 nan 0.000 0.468 142 P HA 0.448 nan 4.420 nan 0.000 0.289 142 P C -1.502 175.793 177.300 -0.008 0.000 1.299 142 P CA -0.281 62.780 63.100 -0.066 0.000 0.766 142 P CB 0.976 32.368 31.700 -0.514 0.000 1.226 143 L N -4.101 117.217 121.223 0.158 0.000 2.479 143 L HA 0.701 5.044 4.340 0.004 0.000 0.255 143 L C -0.549 176.557 176.870 0.393 0.000 1.026 143 L CA -1.349 53.672 54.840 0.301 0.000 0.842 143 L CB 0.678 42.771 42.059 0.056 0.000 1.444 143 L HN 0.137 nan 8.230 nan 0.000 0.409 144 M N 2.341 122.119 119.600 0.297 0.000 2.080 144 M HA 0.577 5.060 4.480 0.004 0.000 0.350 144 M C -1.215 175.129 176.300 0.074 0.000 1.173 144 M CA -0.812 54.601 55.300 0.188 0.000 1.052 144 M CB 0.766 33.381 32.600 0.025 0.000 1.577 144 M HN 0.685 nan 8.290 nan 0.000 0.455 145 L N 6.752 128.050 121.223 0.124 0.000 2.305 145 L HA 0.533 4.875 4.340 0.004 0.000 0.281 145 L C -0.906 175.940 176.870 -0.041 0.000 1.085 145 L CA 0.594 55.457 54.840 0.037 0.000 0.813 145 L CB 0.268 42.396 42.059 0.115 0.000 1.157 145 L HN 0.688 nan 8.230 nan 0.000 0.436 146 K N 3.026 123.286 120.400 -0.234 0.000 2.464 146 K HA 0.367 4.689 4.320 0.004 0.000 0.253 146 K C -1.045 175.479 176.600 -0.127 0.000 0.933 146 K CA -0.758 55.403 56.287 -0.211 0.000 0.801 146 K CB 1.964 34.239 32.500 -0.374 0.000 1.271 146 K HN 0.542 nan 8.250 nan 0.000 0.430 147 S N 1.239 116.947 115.700 0.013 0.000 2.548 147 S HA 0.096 4.568 4.470 0.004 0.000 0.277 147 S C 0.764 175.477 174.600 0.189 0.000 1.315 147 S CA -0.207 58.035 58.200 0.071 0.000 1.050 147 S CB 0.583 63.808 63.200 0.041 0.000 0.918 147 S HN 0.569 nan 8.310 nan 0.000 0.497 148 K N 1.693 122.230 120.400 0.228 0.000 2.103 148 K HA 0.003 4.325 4.320 0.004 0.000 0.204 148 K C 0.965 177.683 176.600 0.196 0.000 1.052 148 K CA 1.169 57.621 56.287 0.275 0.000 0.945 148 K CB -0.122 32.489 32.500 0.186 0.000 0.722 148 K HN 0.829 nan 8.250 nan 0.000 0.443 149 T N -2.685 111.947 114.554 0.129 0.000 2.940 149 T HA 0.333 4.685 4.350 0.004 0.000 0.288 149 T C 0.447 175.137 174.700 -0.017 0.000 1.045 149 T CA -0.834 61.328 62.100 0.104 0.000 1.018 149 T CB 1.595 70.519 68.868 0.093 0.000 1.151 149 T HN -0.001 nan 8.240 nan 0.000 0.529 150 M N -2.228 117.238 119.600 -0.223 0.000 2.872 150 M HA -0.173 4.309 4.480 0.004 0.000 0.183 150 M C 0.312 176.374 176.300 -0.396 0.000 0.631 150 M CA 0.857 55.816 55.300 -0.568 0.000 0.672 150 M CB -2.999 29.481 32.600 -0.200 0.000 2.432 150 M HN 1.092 nan 8.290 nan 0.000 0.376 151 A N 0.855 123.602 122.820 -0.121 0.000 2.290 151 A HA 0.745 5.068 4.320 0.004 0.000 0.310 151 A C -0.377 177.367 177.584 0.267 0.000 1.202 151 A CA -0.256 51.797 52.037 0.028 0.000 0.837 151 A CB 0.621 19.663 19.000 0.070 0.000 1.139 151 A HN 0.657 nan 8.150 nan 0.000 0.509 152 Y N -1.643 118.710 120.300 0.088 0.000 2.624 152 Y HA 0.515 5.067 4.550 0.003 0.000 0.334 152 Y C -0.555 175.377 175.900 0.054 0.000 1.155 152 Y CA -1.452 56.708 58.100 0.099 0.000 1.046 152 Y CB 0.591 39.133 38.460 0.138 0.000 1.316 152 Y HN 0.618 nan 8.280 nan 0.000 0.457 153 D N 1.691 122.180 120.400 0.148 0.000 2.686 153 D HA -0.124 4.518 4.640 0.004 0.000 0.235 153 D C 1.361 177.646 176.300 -0.024 0.000 1.160 153 D CA 2.400 56.430 54.000 0.051 0.000 0.645 153 D CB -1.300 39.535 40.800 0.059 0.000 1.039 153 D HN 1.728 nan 8.370 nan 0.000 0.423 154 G N -0.372 108.429 108.800 0.000 0.000 2.205 154 G HA2 -0.494 3.468 3.960 0.004 0.000 0.269 154 G HA3 -0.494 3.468 3.960 0.004 0.000 0.269 154 G C 1.264 176.147 174.900 -0.027 0.000 0.977 154 G CA 0.892 45.993 45.100 0.001 0.000 0.652 154 G HN 0.554 nan 8.290 nan 0.000 0.539 155 R N 0.114 120.552 120.500 -0.104 0.000 2.249 155 R HA 0.092 4.435 4.340 0.004 0.000 0.230 155 R C 2.263 178.517 176.300 -0.076 0.000 1.121 155 R CA 1.175 57.191 56.100 -0.141 0.000 0.997 155 R CB -0.078 30.032 30.300 -0.316 0.000 0.867 155 R HN 0.461 nan 8.270 nan 0.000 0.465 156 G N -0.698 108.082 108.800 -0.033 0.000 4.100 156 G HA2 0.091 4.053 3.960 0.004 0.000 0.294 156 G HA3 0.091 4.053 3.960 0.004 0.000 0.294 156 G C -0.710 174.217 174.900 0.045 0.000 1.040 156 G CA -0.415 44.688 45.100 0.006 0.000 0.829 156 G HN 0.052 nan 8.290 nan 0.000 0.505 157 N N 0.271 119.011 118.700 0.066 0.000 2.370 157 N HA 0.740 5.483 4.740 0.004 0.000 0.303 157 N C -1.779 173.842 175.510 0.185 0.000 1.103 157 N CA -0.502 52.601 53.050 0.088 0.000 0.848 157 N CB 2.053 40.574 38.487 0.057 0.000 1.235 157 N HN 0.073 nan 8.380 nan 0.000 0.496 158 F N 0.695 120.657 119.950 0.021 0.000 2.839 158 F HA 0.302 4.832 4.527 0.004 0.000 0.344 158 F C -0.379 175.469 175.800 0.080 0.000 1.242 158 F CA -0.855 57.170 58.000 0.042 0.000 1.091 158 F CB 1.041 40.055 39.000 0.024 0.000 1.374 158 F HN 0.282 nan 8.300 nan 0.000 0.553 159 R N 4.620 125.065 120.500 -0.091 0.000 2.449 159 R HA 0.492 4.834 4.340 0.004 0.000 0.296 159 R C -1.430 174.952 176.300 0.136 0.000 1.047 159 R CA 0.029 56.170 56.100 0.068 0.000 1.018 159 R CB 0.572 30.855 30.300 -0.028 0.000 0.962 159 R HN 0.445 nan 8.270 nan 0.000 0.428 160 V N 5.986 126.055 119.914 0.260 0.000 2.334 160 V HA 0.160 4.282 4.120 0.004 0.000 0.281 160 V C 0.396 176.635 176.094 0.241 0.000 1.016 160 V CA -0.661 61.825 62.300 0.311 0.000 0.832 160 V CB 1.430 33.465 31.823 0.354 0.000 0.999 160 V HN 0.875 nan 8.190 nan 0.000 0.439 161 N N 2.249 121.022 118.700 0.122 0.000 2.415 161 N HA 0.048 4.791 4.740 0.004 0.000 0.174 161 N C 0.735 176.208 175.510 -0.061 0.000 1.048 161 N CA 0.669 53.731 53.050 0.020 0.000 0.895 161 N CB 0.917 39.364 38.487 -0.066 0.000 1.036 161 N HN 0.751 nan 8.380 nan 0.000 0.449 162 S N -1.152 114.425 115.700 -0.205 0.000 2.671 162 S HA 0.161 4.633 4.470 0.004 0.000 0.277 162 S C 0.313 174.544 174.600 -0.616 0.000 1.165 162 S CA -0.707 57.134 58.200 -0.597 0.000 0.822 162 S CB 2.247 65.271 63.200 -0.293 0.000 1.150 162 S HN 0.050 nan 8.310 nan 0.000 0.479 163 Q N -0.250 119.126 119.800 -0.706 0.000 2.488 163 Q HA -0.041 4.301 4.340 0.004 0.000 0.211 163 Q C 0.158 176.084 176.000 -0.124 0.000 0.967 163 Q CA 1.315 56.937 55.803 -0.302 0.000 0.926 163 Q CB -0.186 28.423 28.738 -0.215 0.000 0.992 163 Q HN 0.713 nan 8.270 nan 0.000 0.506 164 D N 0.337 120.654 120.400 -0.137 0.000 2.348 164 D HA -0.048 4.594 4.640 0.004 0.000 0.211 164 D C 0.337 176.624 176.300 -0.021 0.000 0.998 164 D CA 0.516 54.478 54.000 -0.064 0.000 0.873 164 D CB 0.275 41.036 40.800 -0.065 0.000 0.925 164 D HN 0.341 nan 8.370 nan 0.000 0.524 165 D N -0.133 120.267 120.400 0.001 0.000 2.333 165 D HA 0.056 4.698 4.640 0.004 0.000 0.208 165 D C 2.145 178.479 176.300 0.057 0.000 0.984 165 D CA -0.036 54.010 54.000 0.076 0.000 0.873 165 D CB 0.189 41.090 40.800 0.168 0.000 0.935 165 D HN 0.207 nan 8.370 nan 0.000 0.521 166 I N 1.621 122.215 120.570 0.040 0.000 2.141 166 I HA -0.307 3.865 4.170 0.004 0.000 0.243 166 I C -0.593 175.500 176.117 -0.040 0.000 1.035 166 I CA 1.546 62.857 61.300 0.019 0.000 1.302 166 I CB -1.572 36.456 38.000 0.047 0.000 1.006 166 I HN 0.105 nan 8.210 nan 0.000 0.413 167 P HA -0.152 nan 4.420 nan 0.000 0.218 167 P C 1.481 178.715 177.300 -0.110 0.000 1.152 167 P CA 1.421 64.485 63.100 -0.060 0.000 0.826 167 P CB -0.109 31.569 31.700 -0.036 0.000 0.790 168 E N 0.211 120.349 120.200 -0.104 0.000 2.051 168 E HA -0.176 4.176 4.350 0.004 0.000 0.192 168 E C 1.934 178.232 176.600 -0.504 0.000 0.991 168 E CA 1.190 57.493 56.400 -0.163 0.000 0.799 168 E CB -0.449 29.252 29.700 0.002 0.000 0.748 168 E HN -0.005 nan 8.360 nan 0.000 0.449 169 A N 1.404 123.833 122.820 -0.652 0.000 1.873 169 A HA -0.210 4.112 4.320 0.004 0.000 0.218 169 A C 2.261 179.481 177.584 -0.608 0.000 1.193 169 A CA 1.714 53.089 52.037 -1.104 0.000 0.629 169 A CB -0.899 17.868 19.000 -0.389 0.000 0.826 169 A HN 0.323 nan 8.150 nan 0.000 0.447 170 L N -1.103 119.934 121.223 -0.309 0.000 1.994 170 L HA -0.213 4.129 4.340 0.004 0.000 0.208 170 L C 2.707 179.466 176.870 -0.184 0.000 1.071 170 L CA 1.750 56.477 54.840 -0.188 0.000 0.745 170 L CB -0.673 41.322 42.059 -0.106 0.000 0.892 170 L HN 0.423 nan 8.230 nan 0.000 0.431 171 E N 0.806 120.897 120.200 -0.181 0.000 2.033 171 E HA -0.269 4.084 4.350 0.004 0.000 0.199 171 E C 2.148 178.657 176.600 -0.152 0.000 1.011 171 E CA 1.882 58.202 56.400 -0.134 0.000 0.815 171 E CB -0.416 29.217 29.700 -0.112 0.000 0.755 171 E HN 0.354 nan 8.360 nan 0.000 0.451 172 A N 0.321 122.990 122.820 -0.252 0.000 1.915 172 A HA -0.188 4.134 4.320 0.004 0.000 0.220 172 A C 1.992 179.513 177.584 -0.105 0.000 1.198 172 A CA 1.861 53.780 52.037 -0.197 0.000 0.647 172 A CB -0.620 18.175 19.000 -0.342 0.000 0.825 172 A HN 0.351 nan 8.150 nan 0.000 0.456 173 L N -0.635 120.503 121.223 -0.140 0.000 3.034 173 L HA 0.140 4.483 4.340 0.004 0.000 0.245 173 L C 0.368 177.198 176.870 -0.066 0.000 1.295 173 L CA -0.431 54.366 54.840 -0.071 0.000 1.068 173 L CB -0.073 41.944 42.059 -0.070 0.000 1.426 173 L HN 0.264 nan 8.230 nan 0.000 0.531 174 K N 1.009 121.368 120.400 -0.069 0.000 2.559 174 K HA -0.134 4.188 4.320 0.004 0.000 0.279 174 K C 0.149 176.727 176.600 -0.036 0.000 0.967 174 K CA 0.552 56.807 56.287 -0.054 0.000 1.000 174 K CB 0.311 32.784 32.500 -0.046 0.000 0.890 174 K HN 0.191 nan 8.250 nan 0.000 0.501 175 D N 1.423 121.805 120.400 -0.031 0.000 2.733 175 D HA -0.221 4.421 4.640 0.004 0.000 0.232 175 D C -0.586 175.704 176.300 -0.016 0.000 1.161 175 D CA 1.296 55.283 54.000 -0.022 0.000 0.653 175 D CB -0.482 40.307 40.800 -0.019 0.000 1.052 175 D HN 0.437 nan 8.370 nan 0.000 0.424 176 R N -0.154 120.336 120.500 -0.016 0.000 2.854 176 R HA 0.574 4.917 4.340 0.004 0.000 0.271 176 R C -2.484 173.815 176.300 -0.001 0.000 0.994 176 R CA -1.623 54.474 56.100 -0.005 0.000 0.945 176 R CB 1.781 32.077 30.300 -0.006 0.000 1.194 176 R HN -0.119 nan 8.270 nan 0.000 0.476 177 P HA 0.253 nan 4.420 nan 0.000 0.286 177 P C -0.906 176.410 177.300 0.027 0.000 1.269 177 P CA -0.087 63.016 63.100 0.006 0.000 0.787 177 P CB 0.866 32.576 31.700 0.017 0.000 0.920 178 L N 3.539 124.769 121.223 0.012 0.000 2.283 178 L HA 0.694 5.036 4.340 0.004 0.000 0.259 178 L C -0.475 176.443 176.870 0.079 0.000 1.027 178 L CA -1.240 53.624 54.840 0.039 0.000 0.828 178 L CB 1.710 43.761 42.059 -0.014 0.000 1.380 178 L HN 0.447 nan 8.230 nan 0.000 0.425 179 Y N -0.781 119.486 120.300 -0.055 0.000 2.624 179 Y HA 0.844 5.397 4.550 0.004 0.000 0.334 179 Y C -1.331 174.605 175.900 0.060 0.000 1.155 179 Y CA -1.245 56.829 58.100 -0.043 0.000 1.046 179 Y CB 1.199 39.606 38.460 -0.088 0.000 1.316 179 Y HN 0.649 nan 8.280 nan 0.000 0.457 180 A N 1.727 124.540 122.820 -0.012 0.000 2.337 180 A HA 0.764 5.086 4.320 0.004 0.000 0.331 180 A C -1.096 176.545 177.584 0.095 0.000 1.137 180 A CA -0.817 51.183 52.037 -0.061 0.000 0.807 180 A CB 1.586 20.603 19.000 0.029 0.000 1.250 180 A HN 0.804 nan 8.150 nan 0.000 0.468 181 E N 0.525 120.761 120.200 0.061 0.000 2.238 181 E HA 0.328 4.680 4.350 0.004 0.000 0.267 181 E C -0.738 175.953 176.600 0.152 0.000 0.887 181 E CA -0.759 55.758 56.400 0.194 0.000 0.769 181 E CB 1.788 31.594 29.700 0.177 0.000 1.187 181 E HN 0.652 nan 8.360 nan 0.000 0.416 182 K N 3.084 123.581 120.400 0.162 0.000 2.355 182 K HA -0.012 4.310 4.320 0.004 0.000 0.270 182 K C -0.188 176.497 176.600 0.141 0.000 1.003 182 K CA -0.422 55.953 56.287 0.147 0.000 0.957 182 K CB 0.604 33.182 32.500 0.132 0.000 0.939 182 K HN 0.484 nan 8.250 nan 0.000 0.482 183 W N 2.282 123.550 121.300 -0.054 0.000 2.274 183 W HA 0.059 4.721 4.660 0.003 0.000 0.345 183 W C -0.700 175.672 176.519 -0.244 0.000 1.265 183 W CA -0.064 57.149 57.345 -0.219 0.000 1.293 183 W CB 0.501 29.692 29.460 -0.449 0.000 1.175 183 W HN 0.677 nan 8.180 nan 0.000 0.577 184 A N 6.359 128.535 122.820 -1.073 0.000 2.316 184 A HA 0.341 4.663 4.320 0.004 0.000 0.324 184 A C -1.623 175.521 177.584 -0.734 0.000 1.375 184 A CA -0.532 51.070 52.037 -0.725 0.000 0.882 184 A CB -0.015 18.356 19.000 -1.048 0.000 1.152 184 A HN 0.550 nan 8.150 nan 0.000 0.512 185 Y N 3.303 123.506 120.300 -0.162 0.000 2.632 185 Y HA 0.311 4.863 4.550 0.003 0.000 0.336 185 Y C 0.113 175.901 175.900 -0.187 0.000 1.237 185 Y CA -0.299 57.715 58.100 -0.143 0.000 1.595 185 Y CB -0.617 37.863 38.460 0.033 0.000 1.508 185 Y HN 0.633 nan 8.280 nan 0.000 0.480 186 F N -0.437 119.479 119.950 -0.057 0.000 2.384 186 F HA 0.447 4.976 4.527 0.003 0.000 0.338 186 F C 0.732 176.575 175.800 0.071 0.000 1.103 186 F CA -1.455 56.550 58.000 0.007 0.000 1.157 186 F CB 0.940 39.936 39.000 -0.006 0.000 1.167 186 F HN 0.178 nan 8.300 nan 0.000 0.529 187 K N 2.917 123.461 120.400 0.240 0.000 2.361 187 K HA 0.261 4.583 4.320 0.004 0.000 0.196 187 K C -0.147 176.589 176.600 0.226 0.000 1.039 187 K CA 0.710 57.094 56.287 0.162 0.000 1.001 187 K CB -0.136 32.431 32.500 0.112 0.000 0.795 187 K HN 0.913 nan 8.250 nan 0.000 0.495 188 M N -1.384 118.421 119.600 0.343 0.000 2.956 188 M HA 0.354 4.836 4.480 0.004 0.000 0.272 188 M C -2.166 174.274 176.300 0.233 0.000 1.132 188 M CA -0.897 54.574 55.300 0.285 0.000 0.805 188 M CB 1.900 34.582 32.600 0.137 0.000 1.639 188 M HN -0.211 nan 8.290 nan 0.000 0.520 189 E N 0.994 121.244 120.200 0.083 0.000 2.256 189 E HA 0.843 5.196 4.350 0.004 0.000 0.267 189 E C -1.720 174.859 176.600 -0.035 0.000 0.892 189 E CA -0.885 55.485 56.400 -0.050 0.000 0.775 189 E CB 2.956 32.543 29.700 -0.189 0.000 1.207 189 E HN 0.597 nan 8.360 nan 0.000 0.420 190 L N 0.830 122.005 121.223 -0.081 0.000 2.350 190 L HA 0.888 5.230 4.340 0.004 0.000 0.260 190 L C -0.814 175.992 176.870 -0.107 0.000 1.015 190 L CA -0.960 53.842 54.840 -0.064 0.000 0.821 190 L CB 2.030 44.066 42.059 -0.038 0.000 1.370 190 L HN 0.568 nan 8.230 nan 0.000 0.416 191 A N 0.930 123.705 122.820 -0.075 0.000 2.486 191 A HA 0.872 5.194 4.320 0.004 0.000 0.300 191 A C -1.541 176.008 177.584 -0.058 0.000 1.048 191 A CA -0.540 51.435 52.037 -0.103 0.000 0.696 191 A CB 2.036 20.978 19.000 -0.096 0.000 1.278 191 A HN 0.341 nan 8.150 nan 0.000 0.405 192 V N 3.139 123.010 119.914 -0.070 0.000 2.531 192 V HA 0.362 4.484 4.120 0.004 0.000 0.301 192 V C -0.855 175.234 176.094 -0.009 0.000 1.034 192 V CA -0.566 61.731 62.300 -0.006 0.000 0.865 192 V CB 1.677 33.499 31.823 -0.002 0.000 0.995 192 V HN 0.743 nan 8.190 nan 0.000 0.424 193 I N 5.606 126.214 120.570 0.063 0.000 2.322 193 I HA 0.299 4.471 4.170 0.004 0.000 0.292 193 I C 0.194 176.415 176.117 0.174 0.000 1.060 193 I CA -0.115 61.230 61.300 0.074 0.000 1.309 193 I CB 1.234 39.253 38.000 0.031 0.000 1.415 193 I HN 0.244 nan 8.210 nan 0.000 0.492 194 V N 7.691 127.681 119.914 0.126 0.000 2.532 194 V HA 0.454 4.576 4.120 0.004 0.000 0.295 194 V C 0.059 176.247 176.094 0.156 0.000 1.041 194 V CA -0.687 61.673 62.300 0.101 0.000 0.926 194 V CB 2.211 34.041 31.823 0.012 0.000 0.992 194 V HN 0.377 nan 8.190 nan 0.000 0.457 195 V N 4.447 124.414 119.914 0.089 0.000 2.376 195 V HA 0.403 4.525 4.120 0.004 0.000 0.287 195 V C 0.030 176.153 176.094 0.047 0.000 1.015 195 V CA -0.930 61.430 62.300 0.100 0.000 0.834 195 V CB 1.428 33.280 31.823 0.049 0.000 1.001 195 V HN 0.731 nan 8.190 nan 0.000 0.428 196 K N 3.763 124.221 120.400 0.097 0.000 2.262 196 K HA 0.513 4.836 4.320 0.004 0.000 0.282 196 K C 0.240 176.854 176.600 0.022 0.000 1.066 196 K CA -0.074 56.233 56.287 0.034 0.000 0.901 196 K CB 1.495 34.027 32.500 0.052 0.000 1.089 196 K HN 0.939 nan 8.250 nan 0.000 0.476 197 T N -0.450 114.098 114.554 -0.011 0.000 2.927 197 T HA 0.266 4.619 4.350 0.004 0.000 0.286 197 T C 1.218 175.906 174.700 -0.020 0.000 1.040 197 T CA -0.818 61.270 62.100 -0.019 0.000 1.010 197 T CB 1.297 70.149 68.868 -0.027 0.000 1.177 197 T HN 0.528 nan 8.240 nan 0.000 0.546 198 K N 0.616 121.004 120.400 -0.020 0.000 2.074 198 K HA -0.130 4.193 4.320 0.004 0.000 0.209 198 K C 0.440 177.028 176.600 -0.020 0.000 1.048 198 K CA 2.112 58.389 56.287 -0.017 0.000 0.926 198 K CB -0.511 31.981 32.500 -0.014 0.000 0.713 198 K HN 0.740 nan 8.250 nan 0.000 0.444 199 D N -0.681 119.704 120.400 -0.024 0.000 2.582 199 D HA 0.227 4.869 4.640 0.004 0.000 0.246 199 D C -0.532 175.749 176.300 -0.032 0.000 1.334 199 D CA -0.392 53.592 54.000 -0.026 0.000 0.805 199 D CB 0.461 41.247 40.800 -0.024 0.000 1.087 199 D HN 0.260 nan 8.370 nan 0.000 0.499 200 E N -0.697 119.481 120.200 -0.035 0.000 2.433 200 E HA 0.599 4.951 4.350 0.004 0.000 0.278 200 E C -1.769 174.802 176.600 -0.048 0.000 0.976 200 E CA -1.014 55.361 56.400 -0.042 0.000 0.793 200 E CB 2.730 32.403 29.700 -0.044 0.000 1.311 200 E HN -0.138 nan 8.360 nan 0.000 0.460 201 V N 3.395 123.277 119.914 -0.055 0.000 2.409 201 V HA 0.446 4.568 4.120 0.004 0.000 0.290 201 V C -0.449 175.606 176.094 -0.065 0.000 1.017 201 V CA -0.538 61.724 62.300 -0.062 0.000 0.841 201 V CB 0.772 32.551 31.823 -0.074 0.000 1.003 201 V HN 0.521 nan 8.190 nan 0.000 0.426 202 L N 3.545 124.727 121.223 -0.068 0.000 2.299 202 L HA 0.985 5.327 4.340 0.004 0.000 0.268 202 L C 0.096 176.913 176.870 -0.089 0.000 1.012 202 L CA -0.530 54.252 54.840 -0.096 0.000 0.816 202 L CB 2.258 44.241 42.059 -0.127 0.000 1.355 202 L HN 0.795 nan 8.230 nan 0.000 0.457 203 S N -1.623 113.993 115.700 -0.139 0.000 2.614 203 S HA 0.504 4.976 4.470 0.004 0.000 0.280 203 S C -1.542 172.990 174.600 -0.114 0.000 1.111 203 S CA -0.972 57.188 58.200 -0.066 0.000 0.847 203 S CB 0.604 63.797 63.200 -0.011 0.000 1.079 203 S HN 0.366 nan 8.310 nan 0.000 0.452 204 Y N 0.660 120.972 120.300 0.021 0.000 2.480 204 Y HA 0.652 5.204 4.550 0.004 0.000 0.323 204 Y C -2.210 173.731 175.900 0.069 0.000 1.267 204 Y CA -2.048 56.088 58.100 0.060 0.000 1.336 204 Y CB 0.555 39.070 38.460 0.091 0.000 1.361 204 Y HN 0.449 nan 8.280 nan 0.000 0.518 205 P HA 0.067 nan 4.420 nan 0.000 0.272 205 P C -0.842 176.527 177.300 0.114 0.000 1.230 205 P CA -0.136 63.049 63.100 0.142 0.000 0.788 205 P CB 0.391 32.160 31.700 0.116 0.000 0.949 206 T N 1.023 115.608 114.554 0.052 0.000 2.870 206 T HA 0.334 4.686 4.350 0.004 0.000 0.300 206 T C 0.250 174.947 174.700 -0.005 0.000 0.989 206 T CA -0.211 61.903 62.100 0.023 0.000 1.139 206 T CB -0.088 68.784 68.868 0.007 0.000 0.920 206 T HN 0.259 nan 8.240 nan 0.000 0.537 207 V N 1.016 120.919 119.914 -0.017 0.000 2.919 207 V HA 0.715 4.837 4.120 0.004 0.000 0.316 207 V C -0.363 175.726 176.094 -0.008 0.000 1.077 207 V CA -1.243 61.025 62.300 -0.054 0.000 0.977 207 V CB 1.964 33.713 31.823 -0.124 0.000 1.039 207 V HN 0.879 nan 8.190 nan 0.000 0.441 208 E N 1.830 122.047 120.200 0.030 0.000 2.151 208 E HA 0.643 4.995 4.350 0.004 0.000 0.275 208 E C -0.454 176.220 176.600 0.124 0.000 0.936 208 E CA -0.412 56.027 56.400 0.065 0.000 0.777 208 E CB 1.659 31.406 29.700 0.078 0.000 1.108 208 E HN 1.075 nan 8.360 nan 0.000 0.401 209 T N 0.086 114.689 114.554 0.082 0.000 2.932 209 T HA 0.625 4.977 4.350 0.004 0.000 0.289 209 T C -0.495 174.271 174.700 0.111 0.000 1.039 209 T CA -0.827 61.328 62.100 0.091 0.000 1.024 209 T CB 1.594 70.479 68.868 0.028 0.000 1.090 209 T HN 0.176 nan 8.240 nan 0.000 0.496 210 V N 1.745 121.735 119.914 0.127 0.000 2.483 210 V HA 0.548 4.670 4.120 0.004 0.000 0.297 210 V C -0.843 175.311 176.094 0.100 0.000 1.027 210 V CA -0.785 61.598 62.300 0.137 0.000 0.855 210 V CB 1.456 33.393 31.823 0.190 0.000 0.995 210 V HN 0.875 nan 8.190 nan 0.000 0.424 211 Q N 2.839 122.700 119.800 0.101 0.000 2.306 211 Q HA 0.730 5.073 4.340 0.004 0.000 0.265 211 Q C -0.810 175.256 176.000 0.110 0.000 1.022 211 Q CA -0.556 55.297 55.803 0.085 0.000 0.853 211 Q CB 2.388 31.163 28.738 0.062 0.000 1.327 211 Q HN 0.929 nan 8.270 nan 0.000 0.449 212 E N 0.497 120.749 120.200 0.086 0.000 2.278 212 E HA 0.463 4.815 4.350 0.004 0.000 0.272 212 E C -1.176 175.461 176.600 0.062 0.000 0.890 212 E CA -0.828 55.622 56.400 0.083 0.000 0.770 212 E CB 1.382 31.127 29.700 0.075 0.000 1.212 212 E HN 0.384 nan 8.360 nan 0.000 0.415 213 D N 1.958 122.394 120.400 0.060 0.000 2.800 213 D HA -0.210 4.432 4.640 0.004 0.000 0.232 213 D C -0.165 176.156 176.300 0.035 0.000 1.137 213 D CA 1.428 55.447 54.000 0.032 0.000 0.718 213 D CB -1.537 39.272 40.800 0.015 0.000 1.084 213 D HN 0.610 nan 8.370 nan 0.000 0.432 214 S N -2.157 113.578 115.700 0.058 0.000 3.084 214 S HA -0.249 4.223 4.470 0.004 0.000 0.277 214 S C 0.412 175.036 174.600 0.042 0.000 1.295 214 S CA 1.197 59.428 58.200 0.051 0.000 1.170 214 S CB -0.834 62.389 63.200 0.038 0.000 1.412 214 S HN 0.593 nan 8.310 nan 0.000 0.669 215 I N 0.457 121.052 120.570 0.042 0.000 2.603 215 I HA 0.426 4.598 4.170 0.004 0.000 0.300 215 I C 0.965 177.104 176.117 0.037 0.000 1.017 215 I CA -0.992 60.330 61.300 0.036 0.000 1.098 215 I CB 1.543 39.565 38.000 0.036 0.000 1.279 215 I HN 0.291 nan 8.210 nan 0.000 0.437 216 C N 5.154 124.468 119.300 0.023 0.000 2.662 216 C HA 0.135 4.597 4.460 0.004 0.000 0.420 216 C C 1.380 176.388 174.990 0.030 0.000 1.314 216 C CA 0.232 59.260 59.018 0.017 0.000 1.963 216 C CB 0.058 27.785 27.740 -0.021 0.000 2.686 216 C HN 1.027 nan 8.230 nan 0.000 0.609 217 K N 2.620 123.043 120.400 0.038 0.000 2.418 217 K HA 0.391 4.713 4.320 0.004 0.000 0.208 217 K C -0.330 176.285 176.600 0.026 0.000 1.261 217 K CA 0.099 56.412 56.287 0.043 0.000 0.874 217 K CB 0.131 32.668 32.500 0.061 0.000 1.451 217 K HN 0.752 nan 8.250 nan 0.000 0.466 218 L N 1.512 122.752 121.223 0.029 0.000 2.333 218 L HA 0.515 4.857 4.340 0.004 0.000 0.263 218 L C -1.173 175.668 176.870 -0.049 0.000 1.014 218 L CA -1.269 53.544 54.840 -0.045 0.000 0.820 218 L CB 2.400 44.435 42.059 -0.040 0.000 1.352 218 L HN -0.183 nan 8.230 nan 0.000 0.421 219 V N 1.026 120.833 119.914 -0.178 0.000 2.577 219 V HA 0.422 4.544 4.120 0.004 0.000 0.303 219 V C -1.465 174.443 176.094 -0.310 0.000 1.042 219 V CA -0.646 61.582 62.300 -0.120 0.000 0.872 219 V CB 1.823 33.612 31.823 -0.056 0.000 0.998 219 V HN 0.407 nan 8.190 nan 0.000 0.423 220 Y N 2.699 122.951 120.300 -0.080 0.000 2.328 220 Y HA 0.780 5.331 4.550 0.003 0.000 0.336 220 Y C 0.351 176.131 175.900 -0.199 0.000 0.960 220 Y CA -0.667 57.374 58.100 -0.099 0.000 1.134 220 Y CB 2.056 40.485 38.460 -0.052 0.000 1.166 220 Y HN 0.717 nan 8.280 nan 0.000 0.464 221 A N 6.180 128.889 122.820 -0.185 0.000 2.335 221 A HA 0.753 5.075 4.320 0.004 0.000 0.304 221 A C -2.848 174.610 177.584 -0.209 0.000 1.118 221 A CA -1.883 49.915 52.037 -0.399 0.000 0.757 221 A CB 1.228 19.481 19.000 -1.245 0.000 1.188 221 A HN 0.402 nan 8.150 nan 0.000 0.460 222 P HA 0.428 nan 4.420 nan 0.000 0.277 222 P C 0.108 177.380 177.300 -0.047 0.000 1.271 222 P CA -0.235 62.804 63.100 -0.103 0.000 0.795 222 P CB 0.781 32.458 31.700 -0.038 0.000 1.101 223 A N 1.382 124.184 122.820 -0.030 0.000 2.511 223 A HA 0.097 4.419 4.320 0.004 0.000 0.242 223 A C 0.527 178.101 177.584 -0.017 0.000 1.069 223 A CA 0.035 52.068 52.037 -0.008 0.000 0.763 223 A CB -0.589 18.406 19.000 -0.008 0.000 1.001 223 A HN 0.404 nan 8.150 nan 0.000 0.498 224 R N 1.609 122.085 120.500 -0.040 0.000 2.410 224 R HA 0.285 4.627 4.340 0.004 0.000 0.288 224 R C 0.054 176.327 176.300 -0.044 0.000 1.051 224 R CA -0.075 55.992 56.100 -0.055 0.000 1.021 224 R CB 0.299 30.525 30.300 -0.122 0.000 1.032 224 R HN 0.957 nan 8.270 nan 0.000 0.481 225 N N -0.305 118.379 118.700 -0.026 0.000 2.738 225 N HA -0.173 4.569 4.740 0.004 0.000 0.249 225 N C -1.591 173.915 175.510 -0.007 0.000 1.047 225 N CA 0.066 53.107 53.050 -0.015 0.000 0.707 225 N CB -0.436 38.038 38.487 -0.022 0.000 0.937 225 N HN 0.122 nan 8.380 nan 0.000 0.545 226 V N 0.818 120.729 119.914 -0.005 0.000 2.623 226 V HA 0.380 4.502 4.120 0.004 0.000 0.304 226 V C 0.324 176.419 176.094 0.002 0.000 1.054 226 V CA -0.751 61.551 62.300 0.002 0.000 0.882 226 V CB 1.996 33.819 31.823 0.002 0.000 1.002 226 V HN 0.323 nan 8.190 nan 0.000 0.424 227 S N 2.242 117.945 115.700 0.006 0.000 2.593 227 S HA 0.156 4.628 4.470 0.004 0.000 0.269 227 S C 0.682 175.284 174.600 0.004 0.000 1.334 227 S CA -0.567 57.636 58.200 0.004 0.000 1.015 227 S CB 0.721 63.925 63.200 0.007 0.000 0.912 227 S HN 0.729 nan 8.310 nan 0.000 0.541 228 D N 1.347 121.748 120.400 0.002 0.000 2.311 228 D HA -0.060 4.582 4.640 0.004 0.000 0.212 228 D C 1.889 178.190 176.300 0.002 0.000 0.972 228 D CA 1.340 55.341 54.000 0.001 0.000 0.887 228 D CB -0.555 40.245 40.800 0.000 0.000 0.915 228 D HN 0.690 nan 8.370 nan 0.000 0.497 229 A N 0.430 123.252 122.820 0.003 0.000 1.930 229 A HA -0.027 4.295 4.320 0.004 0.000 0.215 229 A C 2.289 179.877 177.584 0.006 0.000 1.176 229 A CA 0.453 52.492 52.037 0.004 0.000 0.632 229 A CB -0.341 18.662 19.000 0.005 0.000 0.819 229 A HN 0.134 nan 8.150 nan 0.000 0.445 230 I N -0.211 120.363 120.570 0.008 0.000 2.235 230 I HA -0.185 3.988 4.170 0.004 0.000 0.241 230 I C 2.041 178.162 176.117 0.007 0.000 1.085 230 I CA 0.780 62.087 61.300 0.011 0.000 1.378 230 I CB -0.364 37.646 38.000 0.016 0.000 1.076 230 I HN 0.237 nan 8.210 nan 0.000 0.415 231 N N 0.696 119.399 118.700 0.005 0.000 2.133 231 N HA -0.298 4.445 4.740 0.004 0.000 0.193 231 N C 1.755 177.266 175.510 0.001 0.000 1.012 231 N CA 1.447 54.499 53.050 0.003 0.000 0.871 231 N CB -0.399 38.091 38.487 0.004 0.000 1.011 231 N HN 0.472 nan 8.380 nan 0.000 0.435 232 Q N 0.668 120.468 119.800 0.000 0.000 2.046 232 Q HA -0.096 4.247 4.340 0.004 0.000 0.200 232 Q C 1.977 177.974 176.000 -0.005 0.000 0.975 232 Q CA 1.119 56.920 55.803 -0.003 0.000 0.836 232 Q CB 0.046 28.781 28.738 -0.004 0.000 0.896 232 Q HN 0.207 nan 8.270 nan 0.000 0.428 233 K N 0.017 120.417 120.400 -0.001 0.000 2.097 233 K HA -0.142 4.180 4.320 0.004 0.000 0.206 233 K C 1.879 178.475 176.600 -0.006 0.000 1.049 233 K CA 1.054 57.340 56.287 -0.002 0.000 0.933 233 K CB -0.139 32.364 32.500 0.005 0.000 0.717 233 K HN 0.232 nan 8.250 nan 0.000 0.442 234 A N 1.609 124.426 122.820 -0.005 0.000 1.865 234 A HA -0.214 4.109 4.320 0.004 0.000 0.217 234 A C 2.110 179.682 177.584 -0.019 0.000 1.191 234 A CA 1.488 53.518 52.037 -0.013 0.000 0.623 234 A CB -0.553 18.441 19.000 -0.009 0.000 0.826 234 A HN 0.397 nan 8.150 nan 0.000 0.444 235 Q N -0.387 119.404 119.800 -0.014 0.000 2.096 235 Q HA -0.233 4.109 4.340 0.004 0.000 0.204 235 Q C 1.966 177.950 176.000 -0.027 0.000 0.982 235 Q CA 1.886 57.679 55.803 -0.017 0.000 0.850 235 Q CB -0.362 28.369 28.738 -0.011 0.000 0.901 235 Q HN 0.820 nan 8.270 nan 0.000 0.422 236 E N 0.466 120.651 120.200 -0.025 0.000 2.051 236 E HA -0.179 4.173 4.350 0.004 0.000 0.192 236 E C 2.045 178.625 176.600 -0.034 0.000 0.991 236 E CA 0.708 57.091 56.400 -0.029 0.000 0.799 236 E CB -0.149 29.538 29.700 -0.021 0.000 0.748 236 E HN 0.093 nan 8.360 nan 0.000 0.449 237 L N 1.277 122.483 121.223 -0.029 0.000 2.013 237 L HA -0.197 4.146 4.340 0.004 0.000 0.212 237 L C 2.202 179.045 176.870 -0.045 0.000 1.073 237 L CA 2.303 57.124 54.840 -0.031 0.000 0.753 237 L CB -0.922 41.121 42.059 -0.025 0.000 0.890 237 L HN 0.065 nan 8.230 nan 0.000 0.432 238 A N -0.585 122.206 122.820 -0.048 0.000 1.933 238 A HA -0.197 4.125 4.320 0.004 0.000 0.218 238 A C 2.393 179.932 177.584 -0.075 0.000 1.175 238 A CA 1.688 53.690 52.037 -0.057 0.000 0.628 238 A CB -0.523 18.448 19.000 -0.049 0.000 0.814 238 A HN 0.539 nan 8.150 nan 0.000 0.444 239 R N -0.697 119.758 120.500 -0.075 0.000 2.148 239 R HA -0.033 4.309 4.340 0.004 0.000 0.223 239 R C 2.179 178.405 176.300 -0.124 0.000 1.088 239 R CA 1.085 57.124 56.100 -0.101 0.000 0.985 239 R CB -0.212 30.041 30.300 -0.080 0.000 0.880 239 R HN 0.449 nan 8.270 nan 0.000 0.451 240 K N 0.848 121.190 120.400 -0.098 0.000 2.057 240 K HA -0.054 4.268 4.320 0.004 0.000 0.206 240 K C 1.982 178.482 176.600 -0.167 0.000 1.050 240 K CA 1.220 57.440 56.287 -0.110 0.000 0.935 240 K CB 0.011 32.472 32.500 -0.066 0.000 0.715 240 K HN 0.102 nan 8.250 nan 0.000 0.439 241 A N 0.695 123.443 122.820 -0.121 0.000 1.902 241 A HA -0.101 4.221 4.320 0.004 0.000 0.217 241 A C 2.251 179.783 177.584 -0.087 0.000 1.181 241 A CA 1.400 53.384 52.037 -0.089 0.000 0.623 241 A CB -0.510 18.487 19.000 -0.005 0.000 0.818 241 A HN 0.137 nan 8.150 nan 0.000 0.443 242 V N -0.152 119.665 119.914 -0.162 0.000 2.358 242 V HA -0.203 3.920 4.120 0.004 0.000 0.246 242 V C 2.981 178.866 176.094 -0.348 0.000 1.047 242 V CA 1.712 63.810 62.300 -0.337 0.000 1.035 242 V CB -1.153 30.355 31.823 -0.524 0.000 0.658 242 V HN 0.592 nan 8.190 nan 0.000 0.452 243 A N 0.021 122.656 122.820 -0.308 0.000 2.131 243 A HA -0.066 4.256 4.320 0.004 0.000 0.220 243 A C 2.224 179.568 177.584 -0.399 0.000 1.158 243 A CA 1.658 53.524 52.037 -0.286 0.000 0.665 243 A CB -0.540 18.335 19.000 -0.209 0.000 0.795 243 A HN 0.591 nan 8.150 nan 0.000 0.460 244 A N -1.683 120.766 122.820 -0.619 0.000 2.206 244 A HA 0.416 4.739 4.320 0.004 0.000 0.211 244 A C 0.372 177.418 177.584 -0.898 0.000 1.158 244 A CA 0.209 51.593 52.037 -1.088 0.000 0.761 244 A CB -0.276 17.882 19.000 -1.402 0.000 0.801 244 A HN 0.377 nan 8.150 nan 0.000 0.473 245 F N -0.200 119.616 119.950 -0.222 0.000 2.546 245 F HA 0.443 4.972 4.527 0.004 0.000 0.320 245 F C -0.670 175.062 175.800 -0.114 0.000 1.076 245 F CA -1.209 56.716 58.000 -0.124 0.000 0.928 245 F CB 1.603 40.594 39.000 -0.015 0.000 1.189 245 F HN -0.034 nan 8.300 nan 0.000 0.465 246 D N 0.767 121.242 120.400 0.125 0.000 2.253 246 D HA 0.616 5.258 4.640 0.004 0.000 0.249 246 D C 0.233 176.600 176.300 0.111 0.000 1.049 246 D CA 0.039 54.062 54.000 0.039 0.000 0.929 246 D CB 1.459 42.232 40.800 -0.045 0.000 1.176 246 D HN 0.891 nan 8.370 nan 0.000 0.437 247 G N 0.243 109.092 108.800 0.082 0.000 2.428 247 G HA2 0.030 3.992 3.960 0.004 0.000 0.681 247 G HA3 0.030 3.992 3.960 0.004 0.000 0.681 247 G C -1.162 173.824 174.900 0.145 0.000 1.340 247 G CA -1.056 44.110 45.100 0.111 0.000 0.915 247 G HN 0.396 nan 8.290 nan 0.000 0.645 248 K N -0.144 120.309 120.400 0.088 0.000 2.156 248 K HA 0.801 5.124 4.320 0.004 0.000 0.250 248 K C 0.399 177.029 176.600 0.049 0.000 0.955 248 K CA 0.151 56.472 56.287 0.058 0.000 0.855 248 K CB 1.939 34.431 32.500 -0.013 0.000 1.101 248 K HN 2.067 nan 8.250 nan 0.000 0.434 249 G N -0.016 108.812 108.800 0.046 0.000 2.339 249 G HA2 -0.034 3.928 3.960 0.004 0.000 0.381 249 G HA3 -0.034 3.928 3.960 0.004 0.000 0.381 249 G C -1.626 173.420 174.900 0.242 0.000 1.400 249 G CA -1.056 44.034 45.100 -0.016 0.000 1.002 249 G HN 0.354 nan 8.290 nan 0.000 0.633 250 V N 0.424 120.575 119.914 0.396 0.000 2.649 250 V HA 0.684 4.806 4.120 0.004 0.000 0.292 250 V C -0.300 175.785 176.094 -0.014 0.000 1.055 250 V CA 0.059 62.501 62.300 0.236 0.000 1.023 250 V CB 0.983 32.887 31.823 0.135 0.000 0.992 250 V HN 0.550 nan 8.190 nan 0.000 0.480 251 F N 1.982 121.921 119.950 -0.019 0.000 2.520 251 F HA 0.697 5.226 4.527 0.003 0.000 0.322 251 F C 0.643 176.373 175.800 -0.116 0.000 1.103 251 F CA -0.634 57.321 58.000 -0.076 0.000 0.926 251 F CB 2.059 41.021 39.000 -0.064 0.000 1.154 251 F HN 0.517 nan 8.300 nan 0.000 0.453 252 G N 2.053 110.830 108.800 -0.038 0.000 2.370 252 G HA2 0.564 4.526 3.960 0.004 0.000 0.317 252 G HA3 0.564 4.526 3.960 0.004 0.000 0.317 252 G C -1.655 173.065 174.900 -0.299 0.000 1.162 252 G CA -0.569 44.363 45.100 -0.280 0.000 0.922 252 G HN 0.455 nan 8.290 nan 0.000 0.454 253 V N 2.985 122.737 119.914 -0.271 0.000 2.357 253 V HA 0.323 4.445 4.120 0.004 0.000 0.284 253 V C -0.100 175.838 176.094 -0.259 0.000 1.018 253 V CA -0.716 61.458 62.300 -0.209 0.000 0.841 253 V CB 1.398 33.159 31.823 -0.104 0.000 0.991 253 V HN 0.782 nan 8.190 nan 0.000 0.437 254 E N 5.391 125.429 120.200 -0.271 0.000 2.134 254 E HA 0.665 5.017 4.350 0.004 0.000 0.278 254 E C -0.824 175.545 176.600 -0.385 0.000 0.959 254 E CA -0.301 55.918 56.400 -0.302 0.000 0.783 254 E CB 1.738 31.270 29.700 -0.279 0.000 1.095 254 E HN 0.593 nan 8.360 nan 0.000 0.399 255 M N 2.321 121.692 119.600 -0.382 0.000 2.619 255 M HA 0.501 4.983 4.480 0.004 0.000 0.297 255 M C -1.015 175.045 176.300 -0.399 0.000 1.229 255 M CA -0.673 54.390 55.300 -0.394 0.000 0.860 255 M CB 1.792 34.290 32.600 -0.169 0.000 1.741 255 M HN 0.352 nan 8.290 nan 0.000 0.462 256 F N 1.023 120.930 119.950 -0.073 0.000 2.507 256 F HA 0.678 5.206 4.527 0.003 0.000 0.327 256 F C -0.642 175.177 175.800 0.031 0.000 1.068 256 F CA -1.106 56.853 58.000 -0.068 0.000 0.965 256 F CB 1.368 40.362 39.000 -0.010 0.000 1.192 256 F HN 0.269 nan 8.300 nan 0.000 0.476 257 L N 3.472 124.867 121.223 0.287 0.000 2.287 257 L HA 0.514 4.856 4.340 0.004 0.000 0.287 257 L C -0.831 176.173 176.870 0.222 0.000 1.022 257 L CA -0.419 54.538 54.840 0.196 0.000 0.814 257 L CB 0.890 43.032 42.059 0.139 0.000 1.217 257 L HN 0.466 nan 8.230 nan 0.000 0.420 258 L N 3.740 125.065 121.223 0.170 0.000 2.418 258 L HA 0.270 4.612 4.340 0.004 0.000 0.265 258 L C 1.240 178.174 176.870 0.107 0.000 1.143 258 L CA -0.385 54.543 54.840 0.146 0.000 0.809 258 L CB 0.801 42.936 42.059 0.128 0.000 1.124 258 L HN 0.645 nan 8.230 nan 0.000 0.456 259 E N 0.865 121.122 120.200 0.094 0.000 2.267 259 E HA -0.238 4.114 4.350 0.004 0.000 0.197 259 E C 1.181 177.811 176.600 0.049 0.000 0.998 259 E CA 1.371 57.809 56.400 0.064 0.000 0.830 259 E CB 0.092 29.820 29.700 0.046 0.000 0.751 259 E HN 0.748 nan 8.360 nan 0.000 0.491 260 D N -1.342 119.090 120.400 0.054 0.000 2.349 260 D HA -0.075 4.568 4.640 0.004 0.000 0.215 260 D C 0.124 176.450 176.300 0.043 0.000 1.016 260 D CA 0.559 54.584 54.000 0.042 0.000 0.870 260 D CB 0.184 41.008 40.800 0.038 0.000 0.917 260 D HN -0.047 nan 8.370 nan 0.000 0.524 261 D N -1.126 119.306 120.400 0.054 0.000 2.981 261 D HA -0.163 4.480 4.640 0.004 0.000 0.203 261 D C -0.291 176.039 176.300 0.051 0.000 1.049 261 D CA 1.149 55.179 54.000 0.050 0.000 1.003 261 D CB -1.685 39.137 40.800 0.036 0.000 1.085 261 D HN 0.505 nan 8.370 nan 0.000 0.432 262 S N -0.426 115.309 115.700 0.058 0.000 2.693 262 S HA 0.738 5.210 4.470 0.004 0.000 0.276 262 S C 0.375 175.019 174.600 0.074 0.000 1.192 262 S CA -0.782 57.451 58.200 0.056 0.000 0.994 262 S CB 1.986 65.219 63.200 0.054 0.000 1.012 262 S HN 0.219 nan 8.310 nan 0.000 0.550 263 I N 0.796 121.405 120.570 0.065 0.000 2.603 263 I HA 0.516 4.688 4.170 0.004 0.000 0.300 263 I C -0.405 175.761 176.117 0.082 0.000 1.017 263 I CA -0.693 60.652 61.300 0.074 0.000 1.098 263 I CB 1.992 40.018 38.000 0.043 0.000 1.279 263 I HN 0.611 nan 8.210 nan 0.000 0.437 264 M N 5.430 125.098 119.600 0.113 0.000 2.530 264 M HA 0.521 5.003 4.480 0.004 0.000 0.307 264 M C -1.517 174.792 176.300 0.015 0.000 1.161 264 M CA -0.681 54.697 55.300 0.131 0.000 0.903 264 M CB 2.618 35.393 32.600 0.292 0.000 1.711 264 M HN 0.547 nan 8.290 nan 0.000 0.451 265 L N 3.381 124.598 121.223 -0.010 0.000 2.350 265 L HA 0.360 4.702 4.340 0.004 0.000 0.275 265 L C 0.178 176.917 176.870 -0.218 0.000 1.099 265 L CA -0.142 54.629 54.840 -0.117 0.000 0.808 265 L CB 1.659 43.691 42.059 -0.045 0.000 1.149 265 L HN 1.073 nan 8.230 nan 0.000 0.442 266 C N 3.287 122.303 119.300 -0.473 0.000 2.464 266 C HA 0.403 4.866 4.460 0.004 0.000 0.348 266 C C 0.409 175.277 174.990 -0.203 0.000 1.367 266 C CA 0.615 59.256 59.018 -0.630 0.000 2.012 266 C CB -0.694 26.310 27.740 -1.226 0.000 2.434 266 C HN 0.984 nan 8.230 nan 0.000 0.536 267 E N -0.202 119.893 120.200 -0.175 0.000 2.389 267 E HA 0.361 4.713 4.350 0.004 0.000 0.281 267 E C -1.745 174.806 176.600 -0.081 0.000 1.111 267 E CA -0.661 55.700 56.400 -0.063 0.000 0.869 267 E CB 0.284 29.975 29.700 -0.014 0.000 1.259 267 E HN 0.365 nan 8.360 nan 0.000 0.434 268 I N 1.347 121.893 120.570 -0.039 0.000 2.509 268 I HA 0.769 4.941 4.170 0.004 0.000 0.293 268 I C -1.415 174.652 176.117 -0.083 0.000 1.020 268 I CA -0.804 60.468 61.300 -0.047 0.000 1.088 268 I CB 1.679 39.699 38.000 0.032 0.000 1.267 268 I HN 0.775 nan 8.210 nan 0.000 0.430 269 A N 4.404 127.165 122.820 -0.099 0.000 2.304 269 A HA 0.493 4.815 4.320 0.004 0.000 0.314 269 A C 0.021 177.433 177.584 -0.287 0.000 1.187 269 A CA -0.490 51.462 52.037 -0.141 0.000 0.810 269 A CB 0.837 19.834 19.000 -0.005 0.000 1.183 269 A HN 0.743 nan 8.150 nan 0.000 0.487 270 S N 2.550 117.979 115.700 -0.451 0.000 3.324 270 S HA 0.473 4.945 4.470 0.004 0.000 0.229 270 S C 0.257 174.465 174.600 -0.653 0.000 1.417 270 S CA -0.517 57.186 58.200 -0.828 0.000 1.211 270 S CB -0.902 61.905 63.200 -0.655 0.000 1.157 270 S HN 0.896 nan 8.310 nan 0.000 0.491 271 R N -0.559 119.634 120.500 -0.512 0.000 2.789 271 R HA 0.433 4.775 4.340 0.004 0.000 0.279 271 R C -0.776 175.339 176.300 -0.310 0.000 1.010 271 R CA -1.319 54.535 56.100 -0.411 0.000 0.855 271 R CB 0.104 30.195 30.300 -0.348 0.000 1.312 271 R HN 0.269 nan 8.270 nan 0.000 0.479 272 I N -0.433 119.923 120.570 -0.357 0.000 2.815 272 I HA 0.207 4.380 4.170 0.004 0.000 0.291 272 I C 0.009 176.030 176.117 -0.160 0.000 1.209 272 I CA 0.173 61.277 61.300 -0.326 0.000 1.431 272 I CB 0.237 38.010 38.000 -0.378 0.000 1.351 272 I HN 0.444 nan 8.210 nan 0.000 0.585 273 H N 4.841 123.754 119.070 -0.262 0.000 2.865 273 H HA 0.200 4.758 4.556 0.003 0.000 0.372 273 H C 0.006 175.127 175.328 -0.344 0.000 1.173 273 H CA -0.631 55.281 56.048 -0.227 0.000 1.147 273 H CB 2.166 31.805 29.762 -0.205 0.000 1.805 273 H HN 0.842 nan 8.280 nan 0.000 0.553 274 N N 0.510 118.727 118.700 -0.804 0.000 2.223 274 N HA -0.211 4.532 4.740 0.004 0.000 0.185 274 N C 1.751 176.869 175.510 -0.654 0.000 1.016 274 N CA 1.387 53.845 53.050 -0.987 0.000 0.863 274 N CB 0.161 38.277 38.487 -0.619 0.000 0.983 274 N HN 0.529 nan 8.380 nan 0.000 0.429 275 S N -1.048 114.582 115.700 -0.116 0.000 2.469 275 S HA -0.036 4.436 4.470 0.004 0.000 0.238 275 S C 1.594 176.212 174.600 0.030 0.000 0.998 275 S CA 1.091 59.333 58.200 0.069 0.000 0.957 275 S CB -0.208 63.124 63.200 0.220 0.000 0.764 275 S HN 0.367 nan 8.310 nan 0.000 0.514 276 G N -0.474 108.247 108.800 -0.133 0.000 3.337 276 G HA2 0.197 4.160 3.960 0.004 0.000 0.246 276 G HA3 0.197 4.160 3.960 0.004 0.000 0.246 276 G C 0.776 175.503 174.900 -0.288 0.000 1.131 276 G CA -0.244 44.695 45.100 -0.268 0.000 0.773 276 G HN 0.528 nan 8.290 nan 0.000 0.544 277 H N 0.355 119.306 119.070 -0.198 0.000 2.457 277 H HA -0.181 4.377 4.556 0.003 0.000 0.297 277 H C 2.109 177.312 175.328 -0.209 0.000 1.092 277 H CA 1.025 56.945 56.048 -0.213 0.000 1.309 277 H CB -0.585 28.830 29.762 -0.577 0.000 1.382 277 H HN 0.738 nan 8.280 nan 0.000 0.535 278 Y N 1.393 121.680 120.300 -0.022 0.000 2.483 278 Y HA -0.160 4.392 4.550 0.004 0.000 0.291 278 Y C 2.252 178.157 175.900 0.009 0.000 1.143 278 Y CA 1.223 59.321 58.100 -0.003 0.000 1.289 278 Y CB -0.967 37.479 38.460 -0.023 0.000 0.983 278 Y HN 0.140 nan 8.280 nan 0.000 0.556 279 T N -1.686 112.281 114.554 -0.979 0.000 2.929 279 T HA -0.165 4.188 4.350 0.004 0.000 0.271 279 T C 1.751 176.349 174.700 -0.170 0.000 1.085 279 T CA 1.474 63.145 62.100 -0.715 0.000 1.125 279 T CB -0.790 67.507 68.868 -0.952 0.000 0.874 279 T HN 0.551 nan 8.240 nan 0.000 0.494 280 I N 1.186 121.735 120.570 -0.035 0.000 2.127 280 I HA -0.154 4.019 4.170 0.004 0.000 0.241 280 I C 2.551 178.735 176.117 0.112 0.000 1.075 280 I CA 1.754 63.112 61.300 0.096 0.000 1.334 280 I CB -0.247 37.844 38.000 0.152 0.000 1.040 280 I HN 0.265 nan 8.210 nan 0.000 0.405 281 E N 0.225 120.505 120.200 0.133 0.000 2.452 281 E HA 0.039 4.391 4.350 0.004 0.000 0.197 281 E C 1.905 178.590 176.600 0.142 0.000 1.022 281 E CA 0.508 56.994 56.400 0.142 0.000 0.890 281 E CB 0.049 29.849 29.700 0.166 0.000 0.918 281 E HN 0.433 nan 8.360 nan 0.000 0.496 282 G N -0.583 108.312 108.800 0.159 0.000 2.623 282 G HA2 -0.020 3.942 3.960 0.004 0.000 0.214 282 G HA3 -0.020 3.942 3.960 0.004 0.000 0.214 282 G C 0.465 175.481 174.900 0.193 0.000 1.138 282 G CA 0.329 45.564 45.100 0.226 0.000 0.794 282 G HN 0.259 nan 8.290 nan 0.000 0.535 283 C N -2.338 117.045 119.300 0.138 0.000 3.236 283 C HA 0.731 5.193 4.460 0.004 0.000 0.312 283 C C 1.712 176.774 174.990 0.120 0.000 1.374 283 C CA -0.381 58.728 59.018 0.153 0.000 1.455 283 C CB 1.310 29.185 27.740 0.226 0.000 1.834 283 C HN 0.276 nan 8.230 nan 0.000 0.460 284 A N 0.292 123.176 122.820 0.106 0.000 1.930 284 A HA 0.142 4.465 4.320 0.004 0.000 0.217 284 A C 0.540 178.179 177.584 0.091 0.000 1.175 284 A CA 1.419 53.506 52.037 0.083 0.000 0.627 284 A CB -0.262 18.772 19.000 0.057 0.000 0.815 284 A HN 0.720 nan 8.150 nan 0.000 0.443 285 L N 0.989 122.283 121.223 0.119 0.000 2.319 285 L HA 0.324 4.666 4.340 0.004 0.000 0.281 285 L C 0.391 177.374 176.870 0.189 0.000 1.005 285 L CA -0.665 54.254 54.840 0.132 0.000 0.828 285 L CB 1.895 44.017 42.059 0.105 0.000 1.227 285 L HN 0.354 nan 8.230 nan 0.000 0.415 286 S N 1.508 117.292 115.700 0.140 0.000 2.655 286 S HA 0.114 4.586 4.470 0.004 0.000 0.265 286 S C 1.002 175.618 174.600 0.026 0.000 1.240 286 S CA -0.299 57.940 58.200 0.065 0.000 0.986 286 S CB 1.147 64.449 63.200 0.170 0.000 0.985 286 S HN 0.767 nan 8.310 nan 0.000 0.562 287 Q N 0.161 119.782 119.800 -0.298 0.000 2.181 287 Q HA -0.158 4.184 4.340 0.004 0.000 0.205 287 Q C 1.350 177.168 176.000 -0.303 0.000 0.980 287 Q CA 1.704 57.265 55.803 -0.402 0.000 0.862 287 Q CB -0.758 27.497 28.738 -0.805 0.000 0.905 287 Q HN 0.779 nan 8.270 nan 0.000 0.429 288 F N 1.959 121.910 119.950 0.003 0.000 2.128 288 F HA -0.070 4.459 4.527 0.003 0.000 0.295 288 F C 2.043 177.891 175.800 0.079 0.000 1.100 288 F CA 1.078 59.093 58.000 0.025 0.000 1.260 288 F CB -0.412 38.575 39.000 -0.023 0.000 1.009 288 F HN 0.026 nan 8.300 nan 0.000 0.476 289 D N 0.668 121.202 120.400 0.223 0.000 2.097 289 D HA -0.161 4.482 4.640 0.004 0.000 0.195 289 D C 2.386 178.768 176.300 0.137 0.000 0.989 289 D CA 1.547 55.647 54.000 0.166 0.000 0.827 289 D CB -0.709 40.176 40.800 0.142 0.000 0.966 289 D HN 0.236 nan 8.370 nan 0.000 0.456 290 A N 0.591 123.491 122.820 0.134 0.000 1.892 290 A HA -0.276 4.047 4.320 0.004 0.000 0.218 290 A C 2.080 179.720 177.584 0.093 0.000 1.188 290 A CA 2.228 54.334 52.037 0.114 0.000 0.631 290 A CB -1.119 17.984 19.000 0.172 0.000 0.822 290 A HN 0.351 nan 8.150 nan 0.000 0.447 291 H N -0.451 118.632 119.070 0.021 0.000 2.352 291 H HA -0.040 4.519 4.556 0.004 0.000 0.299 291 H C 1.820 177.167 175.328 0.030 0.000 1.097 291 H CA 1.944 57.996 56.048 0.007 0.000 1.311 291 H CB -0.209 29.532 29.762 -0.034 0.000 1.377 291 H HN 0.376 nan 8.280 nan 0.000 0.504 292 L N -0.227 121.060 121.223 0.107 0.000 2.017 292 L HA -0.182 4.161 4.340 0.004 0.000 0.208 292 L C 2.725 179.601 176.870 0.010 0.000 1.073 292 L CA 1.517 56.396 54.840 0.065 0.000 0.745 292 L CB -0.308 41.825 42.059 0.125 0.000 0.894 292 L HN 0.303 nan 8.230 nan 0.000 0.432 293 R N -0.361 120.159 120.500 0.033 0.000 2.096 293 R HA -0.204 4.138 4.340 0.004 0.000 0.240 293 R C 2.373 178.659 176.300 -0.023 0.000 1.139 293 R CA 1.541 57.655 56.100 0.023 0.000 0.952 293 R CB -0.580 29.734 30.300 0.023 0.000 0.854 293 R HN 0.392 nan 8.270 nan 0.000 0.436 294 A N 1.730 124.509 122.820 -0.070 0.000 1.883 294 A HA -0.159 4.163 4.320 0.004 0.000 0.217 294 A C 2.185 179.701 177.584 -0.113 0.000 1.186 294 A CA 1.737 53.718 52.037 -0.094 0.000 0.624 294 A CB -0.724 18.205 19.000 -0.118 0.000 0.822 294 A HN 0.506 nan 8.150 nan 0.000 0.444 295 I N -3.671 116.785 120.570 -0.190 0.000 3.291 295 I HA 0.116 4.288 4.170 0.004 0.000 0.279 295 I C 1.195 177.281 176.117 -0.052 0.000 1.294 295 I CA 0.896 62.112 61.300 -0.140 0.000 1.428 295 I CB -0.074 37.811 38.000 -0.191 0.000 1.070 295 I HN 0.151 nan 8.210 nan 0.000 0.478 296 L N 1.014 122.222 121.223 -0.025 0.000 2.766 296 L HA 0.247 4.590 4.340 0.004 0.000 0.242 296 L C -0.148 176.740 176.870 0.030 0.000 1.136 296 L CA -0.074 54.778 54.840 0.020 0.000 0.933 296 L CB -0.103 41.990 42.059 0.058 0.000 1.241 296 L HN 0.179 nan 8.230 nan 0.000 0.522 297 D N 1.181 121.585 120.400 0.006 0.000 2.772 297 D HA -0.168 4.474 4.640 0.004 0.000 0.233 297 D C -0.164 176.145 176.300 0.014 0.000 1.143 297 D CA 0.915 54.918 54.000 0.006 0.000 0.700 297 D CB -1.235 39.570 40.800 0.009 0.000 1.076 297 D HN 0.262 nan 8.370 nan 0.000 0.430 298 L N -0.761 120.472 121.223 0.017 0.000 2.352 298 L HA 0.504 4.846 4.340 0.004 0.000 0.269 298 L C -1.796 175.060 176.870 -0.022 0.000 1.034 298 L CA -1.946 52.899 54.840 0.008 0.000 0.806 298 L CB 0.631 42.714 42.059 0.040 0.000 1.244 298 L HN -0.325 nan 8.230 nan 0.000 0.447 299 P HA 0.172 nan 4.420 nan 0.000 0.269 299 P C -0.727 176.545 177.300 -0.047 0.000 1.209 299 P CA 0.318 63.385 63.100 -0.055 0.000 0.776 299 P CB 0.510 32.162 31.700 -0.080 0.000 0.876 300 I N 3.178 123.720 120.570 -0.047 0.000 2.649 300 I HA 0.198 4.371 4.170 0.004 0.000 0.275 300 I C -2.310 173.774 176.117 -0.056 0.000 1.153 300 I CA -2.138 59.135 61.300 -0.046 0.000 1.069 300 I CB 1.509 39.483 38.000 -0.044 0.000 1.227 300 I HN 0.107 nan 8.210 nan 0.000 0.505 301 P HA 0.007 nan 4.420 nan 0.000 0.260 301 P C 0.879 178.141 177.300 -0.063 0.000 1.185 301 P CA 0.212 63.281 63.100 -0.051 0.000 0.763 301 P CB 1.021 32.696 31.700 -0.041 0.000 0.776 302 A N 3.751 126.529 122.820 -0.069 0.000 1.972 302 A HA -0.247 4.076 4.320 0.004 0.000 0.219 302 A C 2.164 179.697 177.584 -0.084 0.000 1.169 302 A CA 1.534 53.516 52.037 -0.092 0.000 0.635 302 A CB -0.935 18.018 19.000 -0.077 0.000 0.810 302 A HN 0.562 nan 8.150 nan 0.000 0.446 303 Q N -0.064 119.704 119.800 -0.053 0.000 2.197 303 Q HA -0.147 4.195 4.340 0.004 0.000 0.207 303 Q C 2.020 178.006 176.000 -0.023 0.000 0.984 303 Q CA 1.834 57.618 55.803 -0.032 0.000 0.869 303 Q CB -0.201 28.524 28.738 -0.021 0.000 0.906 303 Q HN 0.625 nan 8.270 nan 0.000 0.426 304 S N -0.262 115.420 115.700 -0.030 0.000 2.547 304 S HA -0.005 4.468 4.470 0.004 0.000 0.235 304 S C 1.028 175.633 174.600 0.009 0.000 0.980 304 S CA 0.553 58.752 58.200 -0.003 0.000 0.941 304 S CB 0.061 63.260 63.200 -0.001 0.000 0.763 304 S HN 0.358 nan 8.310 nan 0.000 0.532 305 L N 0.457 121.629 121.223 -0.085 0.000 2.769 305 L HA 0.356 4.699 4.340 0.004 0.000 0.240 305 L C 0.410 177.273 176.870 -0.013 0.000 1.163 305 L CA -0.010 54.703 54.840 -0.211 0.000 0.962 305 L CB 0.020 41.633 42.059 -0.743 0.000 1.258 305 L HN 0.099 nan 8.230 nan 0.000 0.513 306 E N 0.992 121.214 120.200 0.037 0.000 2.313 306 E HA 0.359 4.711 4.350 0.004 0.000 0.272 306 E C -0.291 176.396 176.600 0.144 0.000 1.038 306 E CA -0.507 55.938 56.400 0.075 0.000 0.863 306 E CB 1.769 31.492 29.700 0.040 0.000 1.060 306 E HN 0.123 nan 8.360 nan 0.000 0.402 307 I N 3.977 124.646 120.570 0.165 0.000 2.452 307 I HA 0.010 4.183 4.170 0.004 0.000 0.287 307 I C 1.544 177.735 176.117 0.124 0.000 1.079 307 I CA 0.225 61.638 61.300 0.188 0.000 1.387 307 I CB 0.542 38.650 38.000 0.180 0.000 1.404 307 I HN 0.498 nan 8.210 nan 0.000 0.522 308 R N 4.276 124.851 120.500 0.125 0.000 2.075 308 R HA 0.005 4.348 4.340 0.004 0.000 0.232 308 R C 0.264 176.610 176.300 0.076 0.000 1.126 308 R CA 1.006 57.160 56.100 0.090 0.000 0.963 308 R CB -0.010 30.346 30.300 0.092 0.000 0.858 308 R HN 0.657 nan 8.270 nan 0.000 0.435 309 Q N -1.133 118.718 119.800 0.084 0.000 2.575 309 Q HA 0.341 4.683 4.340 0.004 0.000 0.290 309 Q C -2.791 173.246 176.000 0.062 0.000 0.963 309 Q CA -2.178 53.662 55.803 0.062 0.000 0.783 309 Q CB 2.884 31.661 28.738 0.065 0.000 1.467 309 Q HN -0.122 nan 8.270 nan 0.000 0.402 310 P HA 0.076 nan 4.420 nan 0.000 0.269 310 P C -1.155 176.170 177.300 0.041 0.000 1.209 310 P CA 0.163 63.278 63.100 0.025 0.000 0.776 310 P CB 0.731 32.437 31.700 0.009 0.000 0.876 311 S N 0.959 116.670 115.700 0.017 0.000 2.596 311 S HA 0.761 5.233 4.470 0.004 0.000 0.270 311 S C -1.129 173.447 174.600 -0.040 0.000 1.155 311 S CA -0.798 57.419 58.200 0.028 0.000 0.827 311 S CB 0.917 64.175 63.200 0.097 0.000 1.130 311 S HN 0.212 nan 8.310 nan 0.000 0.467 312 I N 1.710 122.253 120.570 -0.045 0.000 2.533 312 I HA 0.474 4.646 4.170 0.004 0.000 0.290 312 I C -0.751 175.309 176.117 -0.096 0.000 1.056 312 I CA -0.601 60.583 61.300 -0.194 0.000 1.057 312 I CB 2.192 40.038 38.000 -0.257 0.000 1.240 312 I HN 0.677 nan 8.210 nan 0.000 0.423 313 M N 7.059 126.587 119.600 -0.121 0.000 2.383 313 M HA 0.558 5.040 4.480 0.004 0.000 0.325 313 M C -2.144 174.126 176.300 -0.051 0.000 1.092 313 M CA -0.821 54.477 55.300 -0.004 0.000 0.961 313 M CB 2.274 34.892 32.600 0.030 0.000 1.672 313 M HN 0.564 nan 8.290 nan 0.000 0.438 314 L N 5.383 126.619 121.223 0.023 0.000 2.341 314 L HA 0.537 4.879 4.340 0.004 0.000 0.278 314 L C -0.797 176.120 176.870 0.079 0.000 1.005 314 L CA -0.247 54.606 54.840 0.022 0.000 0.818 314 L CB 1.538 43.610 42.059 0.021 0.000 1.259 314 L HN 0.703 nan 8.230 nan 0.000 0.418 315 N N 4.111 122.851 118.700 0.067 0.000 2.515 315 N HA 0.457 5.199 4.740 0.004 0.000 0.279 315 N C -0.890 174.657 175.510 0.061 0.000 1.164 315 N CA -0.080 53.026 53.050 0.094 0.000 0.982 315 N CB 1.412 39.948 38.487 0.082 0.000 1.170 315 N HN 0.537 nan 8.380 nan 0.000 0.474 316 I N 3.016 123.607 120.570 0.035 0.000 2.371 316 I HA 0.249 4.422 4.170 0.004 0.000 0.282 316 I C -0.386 175.739 176.117 0.015 0.000 1.031 316 I CA -0.577 60.732 61.300 0.015 0.000 1.180 316 I CB 0.687 38.673 38.000 -0.023 0.000 1.336 316 I HN 0.150 nan 8.210 nan 0.000 0.467 317 I N 4.574 125.165 120.570 0.036 0.000 2.428 317 I HA 0.318 4.491 4.170 0.004 0.000 0.296 317 I C 1.132 177.268 176.117 0.032 0.000 0.985 317 I CA -0.481 60.840 61.300 0.034 0.000 1.260 317 I CB 1.303 39.328 38.000 0.042 0.000 1.389 317 I HN 0.496 nan 8.210 nan 0.000 0.484 318 G N 3.661 112.467 108.800 0.009 0.000 2.321 318 G HA2 0.378 4.340 3.960 0.004 0.000 0.237 318 G HA3 0.378 4.340 3.960 0.004 0.000 0.237 318 G C 0.391 175.318 174.900 0.046 0.000 1.282 318 G CA 0.030 45.140 45.100 0.017 0.000 0.886 318 G HN 0.864 nan 8.290 nan 0.000 0.528 319 G N 0.328 109.169 108.800 0.068 0.000 2.857 319 G HA2 0.572 4.534 3.960 0.004 0.000 0.217 319 G HA3 0.572 4.534 3.960 0.004 0.000 0.217 319 G C 1.332 176.258 174.900 0.044 0.000 1.357 319 G CA 0.450 45.581 45.100 0.052 0.000 1.033 319 G HN 0.990 nan 8.290 nan 0.000 0.571 320 A N -0.573 122.269 122.820 0.036 0.000 1.883 320 A HA 0.380 4.702 4.320 0.004 0.000 0.217 320 A C 1.771 179.376 177.584 0.035 0.000 1.186 320 A CA 2.149 54.205 52.037 0.031 0.000 0.624 320 A CB -0.998 18.017 19.000 0.024 0.000 0.822 320 A HN 1.485 nan 8.150 nan 0.000 0.444 321 A N -0.888 121.955 122.820 0.039 0.000 2.271 321 A HA 0.566 4.888 4.320 0.004 0.000 0.288 321 A C -1.646 175.980 177.584 0.069 0.000 1.094 321 A CA -1.086 50.976 52.037 0.041 0.000 0.828 321 A CB 0.315 19.331 19.000 0.027 0.000 1.091 321 A HN 0.222 nan 8.150 nan 0.000 0.493 322 P HA 0.053 nan 4.420 nan 0.000 0.261 322 P C 0.000 177.388 177.300 0.146 0.000 1.268 322 P CA 0.583 63.758 63.100 0.124 0.000 0.833 322 P CB 0.294 32.048 31.700 0.090 0.000 1.231 323 D N -1.273 119.145 120.400 0.030 0.000 2.338 323 D HA -0.051 4.591 4.640 0.004 0.000 0.208 323 D C 1.138 177.321 176.300 -0.195 0.000 0.997 323 D CA 0.671 54.608 54.000 -0.104 0.000 0.880 323 D CB -0.951 39.808 40.800 -0.067 0.000 0.980 323 D HN -0.088 nan 8.370 nan 0.000 0.509 324 T N 1.869 116.396 114.554 -0.045 0.000 2.564 324 T HA -0.297 4.055 4.350 0.004 0.000 0.264 324 T C 1.827 176.512 174.700 -0.025 0.000 1.100 324 T CA 2.431 64.526 62.100 -0.008 0.000 1.171 324 T CB -1.106 67.793 68.868 0.051 0.000 0.863 324 T HN 0.493 nan 8.240 nan 0.000 0.430 325 H N 1.913 120.976 119.070 -0.011 0.000 2.466 325 H HA -0.053 4.505 4.556 0.004 0.000 0.297 325 H C 2.116 177.426 175.328 -0.030 0.000 1.113 325 H CA 1.289 57.323 56.048 -0.023 0.000 1.273 325 H CB -1.079 28.665 29.762 -0.031 0.000 1.371 325 H HN 0.383 nan 8.280 nan 0.000 0.528 326 L N 0.590 121.504 121.223 -0.515 0.000 2.217 326 L HA -0.122 4.220 4.340 0.004 0.000 0.211 326 L C 2.840 179.623 176.870 -0.146 0.000 1.107 326 L CA 0.770 55.426 54.840 -0.306 0.000 0.783 326 L CB -0.352 41.513 42.059 -0.323 0.000 0.919 326 L HN 0.136 nan 8.230 nan 0.000 0.442 327 Q N 0.361 120.088 119.800 -0.122 0.000 2.084 327 Q HA -0.174 4.168 4.340 0.004 0.000 0.202 327 Q C 2.508 178.483 176.000 -0.042 0.000 0.978 327 Q CA 1.752 57.515 55.803 -0.067 0.000 0.844 327 Q CB -0.384 28.323 28.738 -0.051 0.000 0.898 327 Q HN 0.569 nan 8.270 nan 0.000 0.426 328 A N 1.407 124.209 122.820 -0.030 0.000 1.877 328 A HA -0.058 4.264 4.320 0.004 0.000 0.216 328 A C 2.397 179.969 177.584 -0.020 0.000 1.186 328 A CA 1.843 53.874 52.037 -0.011 0.000 0.620 328 A CB -0.707 18.298 19.000 0.008 0.000 0.822 328 A HN 0.373 nan 8.150 nan 0.000 0.443 329 A N -0.529 122.271 122.820 -0.033 0.000 1.933 329 A HA -0.190 4.132 4.320 0.004 0.000 0.218 329 A C 2.018 179.577 177.584 -0.042 0.000 1.175 329 A CA 1.794 53.807 52.037 -0.041 0.000 0.628 329 A CB -0.513 18.455 19.000 -0.053 0.000 0.814 329 A HN 0.674 nan 8.150 nan 0.000 0.444 330 E N -0.746 119.427 120.200 -0.046 0.000 2.077 330 E HA -0.218 4.134 4.350 0.004 0.000 0.193 330 E C 2.080 178.662 176.600 -0.030 0.000 0.989 330 E CA 1.332 57.707 56.400 -0.041 0.000 0.800 330 E CB -0.279 29.393 29.700 -0.046 0.000 0.746 330 E HN 0.653 nan 8.360 nan 0.000 0.452 331 C N 0.340 119.626 119.300 -0.024 0.000 2.440 331 C HA 0.041 4.503 4.460 0.004 0.000 0.278 331 C C 2.840 177.822 174.990 -0.013 0.000 1.295 331 C CA 1.173 60.182 59.018 -0.015 0.000 1.738 331 C CB -1.069 26.667 27.740 -0.007 0.000 1.987 331 C HN 0.546 nan 8.230 nan 0.000 0.492 332 A N 0.370 123.181 122.820 -0.014 0.000 2.019 332 A HA -0.051 4.271 4.320 0.004 0.000 0.219 332 A C 2.157 179.728 177.584 -0.021 0.000 1.164 332 A CA 1.595 53.625 52.037 -0.012 0.000 0.644 332 A CB -0.720 18.273 19.000 -0.011 0.000 0.805 332 A HN 0.703 nan 8.150 nan 0.000 0.449 333 L N -0.624 120.582 121.223 -0.028 0.000 2.261 333 L HA -0.143 4.199 4.340 0.004 0.000 0.216 333 L C 2.029 178.880 176.870 -0.032 0.000 1.114 333 L CA 1.329 56.149 54.840 -0.033 0.000 0.777 333 L CB -0.130 41.909 42.059 -0.034 0.000 0.910 333 L HN 0.299 nan 8.230 nan 0.000 0.440 334 S N -0.951 114.732 115.700 -0.028 0.000 2.540 334 S HA 0.256 4.728 4.470 0.004 0.000 0.218 334 S C 0.686 175.261 174.600 -0.041 0.000 0.977 334 S CA -0.343 57.838 58.200 -0.032 0.000 0.918 334 S CB 0.283 63.470 63.200 -0.023 0.000 0.806 334 S HN 0.051 nan 8.310 nan 0.000 0.496 335 I N 3.822 124.369 120.570 -0.038 0.000 2.474 335 I HA 0.280 4.452 4.170 0.004 0.000 0.287 335 I C -2.399 173.649 176.117 -0.115 0.000 1.048 335 I CA -2.659 58.610 61.300 -0.052 0.000 1.383 335 I CB -0.002 37.993 38.000 -0.007 0.000 1.412 335 I HN -0.095 nan 8.210 nan 0.000 0.531 336 P HA 0.190 nan 4.420 nan 0.000 0.271 336 P C -0.085 177.070 177.300 -0.241 0.000 1.218 336 P CA 0.025 62.926 63.100 -0.330 0.000 0.780 336 P CB 0.321 31.638 31.700 -0.638 0.000 0.901 337 N N -2.005 116.637 118.700 -0.097 0.000 2.753 337 N HA -0.197 4.545 4.740 0.004 0.000 0.251 337 N C -0.282 175.257 175.510 0.049 0.000 1.097 337 N CA 1.404 54.464 53.050 0.015 0.000 0.786 337 N CB -2.048 36.507 38.487 0.113 0.000 1.137 337 N HN 0.608 nan 8.380 nan 0.000 0.566 338 A N -0.329 122.503 122.820 0.020 0.000 2.260 338 A HA 0.644 4.967 4.320 0.004 0.000 0.308 338 A C 0.306 177.913 177.584 0.038 0.000 1.254 338 A CA -0.194 51.869 52.037 0.043 0.000 0.874 338 A CB 0.825 19.840 19.000 0.024 0.000 1.153 338 A HN 0.092 nan 8.150 nan 0.000 0.527 339 S N 2.115 117.863 115.700 0.081 0.000 2.438 339 S HA 0.498 4.970 4.470 0.004 0.000 0.293 339 S C -0.153 174.486 174.600 0.066 0.000 1.141 339 S CA -0.191 58.048 58.200 0.065 0.000 1.080 339 S CB 0.292 63.576 63.200 0.139 0.000 0.978 339 S HN 0.557 nan 8.310 nan 0.000 0.479 340 I N 4.273 124.798 120.570 -0.076 0.000 2.353 340 I HA 0.321 4.493 4.170 0.004 0.000 0.293 340 I C 0.135 176.068 176.117 -0.308 0.000 0.992 340 I CA -0.313 60.919 61.300 -0.113 0.000 1.268 340 I CB 0.735 38.671 38.000 -0.107 0.000 1.387 340 I HN 0.520 nan 8.210 nan 0.000 0.478 341 H N 7.271 126.139 119.070 -0.338 0.000 2.906 341 H HA 0.452 5.010 4.556 0.003 0.000 0.324 341 H C -0.970 174.134 175.328 -0.374 0.000 0.973 341 H CA -0.602 55.225 56.048 -0.368 0.000 1.321 341 H CB 1.692 31.035 29.762 -0.698 0.000 1.535 341 H HN 0.346 nan 8.280 nan 0.000 0.518 342 L N 2.854 123.987 121.223 -0.150 0.000 2.322 342 L HA 0.236 4.578 4.340 0.004 0.000 0.279 342 L C 0.792 177.670 176.870 0.013 0.000 1.036 342 L CA -0.643 54.092 54.840 -0.175 0.000 0.807 342 L CB 1.487 43.501 42.059 -0.074 0.000 1.226 342 L HN 0.678 nan 8.230 nan 0.000 0.433 343 Y N 0.152 120.440 120.300 -0.019 0.000 2.578 343 Y HA -0.093 4.459 4.550 0.004 0.000 0.297 343 Y C 1.621 177.500 175.900 -0.035 0.000 1.176 343 Y CA -0.073 58.007 58.100 -0.033 0.000 1.315 343 Y CB 0.451 38.897 38.460 -0.024 0.000 1.031 343 Y HN 0.830 nan 8.280 nan 0.000 0.524 344 S N 0.197 115.965 115.700 0.113 0.000 3.641 344 S HA -0.234 4.238 4.470 0.004 0.000 0.346 344 S C 0.961 175.597 174.600 0.059 0.000 1.074 344 S CA 0.710 58.947 58.200 0.061 0.000 1.026 344 S CB -1.103 62.116 63.200 0.031 0.000 0.908 344 S HN 0.574 nan 8.310 nan 0.000 0.479 345 K N 0.167 120.610 120.400 0.072 0.000 2.459 345 K HA 0.308 4.630 4.320 0.004 0.000 0.193 345 K C 1.666 178.279 176.600 0.022 0.000 1.030 345 K CA 0.461 56.778 56.287 0.050 0.000 1.026 345 K CB 0.039 32.587 32.500 0.081 0.000 0.809 345 K HN 0.730 nan 8.250 nan 0.000 0.504 346 G N 1.194 110.007 108.800 0.021 0.000 2.603 346 G HA2 -0.289 3.673 3.960 0.004 0.000 0.245 346 G HA3 -0.289 3.673 3.960 0.004 0.000 0.245 346 G C -0.521 174.390 174.900 0.018 0.000 1.195 346 G CA -0.407 44.707 45.100 0.024 0.000 0.953 346 G HN 0.347 nan 8.290 nan 0.000 0.566 347 A N 0.585 123.415 122.820 0.016 0.000 2.491 347 A HA 0.705 5.027 4.320 0.004 0.000 0.261 347 A C 0.866 178.433 177.584 -0.027 0.000 1.101 347 A CA 1.434 53.482 52.037 0.018 0.000 0.772 347 A CB -0.090 18.923 19.000 0.022 0.000 1.043 347 A HN 2.416 nan 8.150 nan 0.000 0.501 348 A N 4.067 126.858 122.820 -0.048 0.000 2.350 348 A HA 0.434 4.756 4.320 0.004 0.000 0.293 348 A C 0.453 178.019 177.584 -0.030 0.000 1.231 348 A CA -0.173 51.767 52.037 -0.162 0.000 0.883 348 A CB -0.083 18.757 19.000 -0.266 0.000 1.133 348 A HN 0.801 nan 8.150 nan 0.000 0.533 349 K N 3.420 123.804 120.400 -0.026 0.000 2.130 349 K HA 0.418 4.740 4.320 0.004 0.000 0.268 349 K C -2.578 174.026 176.600 0.007 0.000 0.983 349 K CA -2.072 54.217 56.287 0.003 0.000 0.893 349 K CB 1.007 33.512 32.500 0.008 0.000 1.066 349 K HN 0.384 nan 8.250 nan 0.000 0.450 350 P HA -0.058 nan 4.420 nan 0.000 0.264 350 P C 0.488 177.798 177.300 0.017 0.000 1.193 350 P CA 0.844 63.957 63.100 0.021 0.000 0.763 350 P CB 0.567 32.281 31.700 0.023 0.000 0.810 351 G N 2.572 111.384 108.800 0.020 0.000 2.225 351 G HA2 -0.285 3.678 3.960 0.004 0.000 0.254 351 G HA3 -0.285 3.678 3.960 0.004 0.000 0.254 351 G C 0.450 175.364 174.900 0.025 0.000 0.988 351 G CA -0.268 44.844 45.100 0.021 0.000 0.625 351 G HN 0.644 nan 8.290 nan 0.000 0.527 352 R N 1.205 121.716 120.500 0.019 0.000 2.389 352 R HA 0.346 4.689 4.340 0.004 0.000 0.295 352 R C 0.170 176.492 176.300 0.038 0.000 1.075 352 R CA -0.304 55.815 56.100 0.030 0.000 1.005 352 R CB 0.224 30.532 30.300 0.013 0.000 0.987 352 R HN 0.217 nan 8.270 nan 0.000 0.452 353 K N 4.743 125.202 120.400 0.098 0.000 2.336 353 K HA 0.037 4.360 4.320 0.004 0.000 0.290 353 K C 0.569 177.276 176.600 0.179 0.000 1.067 353 K CA 0.068 56.448 56.287 0.155 0.000 0.962 353 K CB 0.652 33.301 32.500 0.249 0.000 1.008 353 K HN 0.367 nan 8.250 nan 0.000 0.467 354 M N 1.284 120.884 119.600 0.000 0.000 2.367 354 M HA 0.187 4.669 4.480 0.004 0.000 0.256 354 M C 0.727 176.712 176.300 -0.524 0.000 1.091 354 M CA 0.131 55.342 55.300 -0.147 0.000 1.049 354 M CB 0.609 33.053 32.600 -0.261 0.000 1.406 354 M HN 0.758 nan 8.290 nan 0.000 0.498 355 G N -0.129 108.145 108.800 -0.876 0.000 2.315 355 G HA2 0.390 4.353 3.960 0.004 0.000 0.294 355 G HA3 0.390 4.353 3.960 0.004 0.000 0.294 355 G C -1.668 172.913 174.900 -0.532 0.000 1.300 355 G CA -0.808 43.484 45.100 -1.347 0.000 0.843 355 G HN 0.450 nan 8.290 nan 0.000 0.527 356 H N -1.517 117.374 119.070 -0.298 0.000 3.037 356 H HA 0.709 5.267 4.556 0.003 0.000 0.355 356 H C -1.838 173.512 175.328 0.037 0.000 1.263 356 H CA -0.979 55.045 56.048 -0.039 0.000 1.129 356 H CB 1.798 31.616 29.762 0.093 0.000 1.861 356 H HN 0.552 nan 8.280 nan 0.000 0.546 357 I N 2.121 122.797 120.570 0.177 0.000 2.545 357 I HA 0.302 4.475 4.170 0.004 0.000 0.292 357 I C -0.039 176.213 176.117 0.225 0.000 1.040 357 I CA -0.453 60.929 61.300 0.136 0.000 1.068 357 I CB 1.669 39.717 38.000 0.079 0.000 1.251 357 I HN 0.637 nan 8.210 nan 0.000 0.424 358 T N 5.212 119.908 114.554 0.236 0.000 2.812 358 T HA 0.590 4.942 4.350 0.004 0.000 0.282 358 T C -0.302 174.488 174.700 0.151 0.000 0.990 358 T CA -0.409 61.819 62.100 0.213 0.000 0.960 358 T CB 1.929 70.954 68.868 0.261 0.000 0.948 358 T HN 0.232 nan 8.240 nan 0.000 0.438 359 V N 4.448 124.431 119.914 0.115 0.000 2.417 359 V HA 0.608 4.730 4.120 0.004 0.000 0.291 359 V C 0.684 176.849 176.094 0.120 0.000 1.024 359 V CA -0.784 61.587 62.300 0.118 0.000 0.861 359 V CB 1.693 33.588 31.823 0.119 0.000 0.985 359 V HN 1.089 nan 8.190 nan 0.000 0.436 360 T N 1.642 116.278 114.554 0.135 0.000 2.937 360 T HA 0.971 5.323 4.350 0.004 0.000 0.283 360 T C -0.286 174.492 174.700 0.130 0.000 1.012 360 T CA -0.371 61.802 62.100 0.121 0.000 0.997 360 T CB 2.185 71.124 68.868 0.118 0.000 1.136 360 T HN 1.549 nan 8.240 nan 0.000 0.551 361 A N 0.691 123.564 122.820 0.089 0.000 2.571 361 A HA 0.626 4.948 4.320 0.004 0.000 0.296 361 A C -2.713 174.893 177.584 0.037 0.000 1.005 361 A CA -1.189 50.888 52.037 0.066 0.000 0.682 361 A CB 0.328 19.328 19.000 0.000 0.000 1.292 361 A HN 0.486 nan 8.150 nan 0.000 0.420 362 P HA -0.004 nan 4.420 nan 0.000 0.225 362 P C 0.706 177.999 177.300 -0.013 0.000 1.148 362 P CA 2.160 65.269 63.100 0.016 0.000 0.779 362 P CB -0.095 31.616 31.700 0.019 0.000 0.780 363 T N -5.884 108.652 114.554 -0.030 0.000 2.903 363 T HA 0.469 4.822 4.350 0.004 0.000 0.299 363 T C 0.643 175.314 174.700 -0.047 0.000 1.093 363 T CA -0.790 61.263 62.100 -0.078 0.000 1.002 363 T CB 1.482 70.263 68.868 -0.144 0.000 1.127 363 T HN -0.341 nan 8.240 nan 0.000 0.488 364 M N 0.731 120.297 119.600 -0.057 0.000 2.099 364 M HA 0.045 4.527 4.480 0.004 0.000 0.262 364 M C 1.935 178.294 176.300 0.099 0.000 1.067 364 M CA 1.725 57.045 55.300 0.033 0.000 1.124 364 M CB -1.490 31.133 32.600 0.039 0.000 1.353 364 M HN 0.855 nan 8.290 nan 0.000 0.410 365 H N 0.210 119.275 119.070 -0.007 0.000 2.255 365 H HA -0.228 4.333 4.556 0.007 0.000 0.290 365 H C 2.084 177.379 175.328 -0.055 0.000 1.087 365 H CA 2.287 58.324 56.048 -0.018 0.000 1.213 365 H CB -0.835 28.911 29.762 -0.026 0.000 1.349 365 H HN 0.541 nan 8.280 nan 0.000 0.487 366 E N 0.068 120.325 120.200 0.096 0.000 2.110 366 E HA -0.149 4.203 4.350 0.004 0.000 0.193 366 E C 2.274 178.676 176.600 -0.331 0.000 0.988 366 E CA 0.822 57.141 56.400 -0.135 0.000 0.804 366 E CB -0.019 29.601 29.700 -0.134 0.000 0.745 366 E HN 0.453 nan 8.360 nan 0.000 0.458 367 A N 0.991 123.723 122.820 -0.147 0.000 1.898 367 A HA -0.214 4.108 4.320 0.004 0.000 0.216 367 A C 1.896 179.486 177.584 0.009 0.000 1.181 367 A CA 1.551 53.550 52.037 -0.064 0.000 0.620 367 A CB -0.440 18.577 19.000 0.028 0.000 0.819 367 A HN 0.265 nan 8.150 nan 0.000 0.442 368 E N -0.868 119.364 120.200 0.053 0.000 2.085 368 E HA -0.139 4.214 4.350 0.004 0.000 0.194 368 E C 2.043 178.685 176.600 0.070 0.000 0.994 368 E CA 1.716 58.178 56.400 0.104 0.000 0.801 368 E CB -0.233 29.544 29.700 0.129 0.000 0.743 368 E HN 0.601 nan 8.360 nan 0.000 0.453 369 T N -0.024 114.539 114.554 0.016 0.000 2.821 369 T HA -0.119 4.234 4.350 0.004 0.000 0.267 369 T C 1.428 176.200 174.700 0.120 0.000 1.046 369 T CA 1.023 63.145 62.100 0.035 0.000 1.139 369 T CB -0.199 68.663 68.868 -0.010 0.000 0.871 369 T HN 0.199 nan 8.240 nan 0.000 0.454 370 H N 0.291 119.393 119.070 0.052 0.000 2.389 370 H HA 0.169 4.726 4.556 0.002 0.000 0.299 370 H C 2.110 177.461 175.328 0.038 0.000 1.081 370 H CA 0.509 56.582 56.048 0.042 0.000 1.345 370 H CB -0.406 29.382 29.762 0.043 0.000 1.393 370 H HN 0.307 nan 8.280 nan 0.000 0.520 371 I N 0.211 120.892 120.570 0.184 0.000 2.876 371 I HA -0.179 3.993 4.170 0.004 0.000 0.264 371 I C 2.283 178.451 176.117 0.085 0.000 1.204 371 I CA 0.428 61.794 61.300 0.111 0.000 1.485 371 I CB 0.126 38.174 38.000 0.079 0.000 1.103 371 I HN 0.073 nan 8.210 nan 0.000 0.446 372 Q N 1.852 121.705 119.800 0.088 0.000 2.065 372 Q HA -0.229 4.113 4.340 0.004 0.000 0.213 372 Q C -0.824 175.210 176.000 0.057 0.000 1.012 372 Q CA 2.804 58.650 55.803 0.072 0.000 0.876 372 Q CB -1.552 27.226 28.738 0.065 0.000 0.954 372 Q HN 0.297 nan 8.270 nan 0.000 0.413 373 P HA -0.149 nan 4.420 nan 0.000 0.218 373 P C 1.192 178.512 177.300 0.034 0.000 1.148 373 P CA 0.989 64.114 63.100 0.040 0.000 0.822 373 P CB -0.142 31.581 31.700 0.037 0.000 0.784 374 L N -1.015 120.230 121.223 0.038 0.000 2.109 374 L HA -0.019 4.323 4.340 0.004 0.000 0.207 374 L C 2.166 179.056 176.870 0.034 0.000 1.086 374 L CA 1.544 56.402 54.840 0.031 0.000 0.760 374 L CB -1.090 40.989 42.059 0.033 0.000 0.910 374 L HN -0.141 nan 8.230 nan 0.000 0.437 375 I N -0.576 120.019 120.570 0.042 0.000 2.252 375 I HA -0.228 3.944 4.170 0.004 0.000 0.245 375 I C 1.965 178.107 176.117 0.041 0.000 1.102 375 I CA 1.038 62.365 61.300 0.045 0.000 1.385 375 I CB -0.511 37.523 38.000 0.058 0.000 1.064 375 I HN 0.236 nan 8.210 nan 0.000 0.414 376 D N 0.741 121.164 120.400 0.040 0.000 2.104 376 D HA -0.156 4.487 4.640 0.004 0.000 0.194 376 D C 2.307 178.623 176.300 0.027 0.000 0.994 376 D CA 1.190 55.210 54.000 0.034 0.000 0.830 376 D CB -0.234 40.585 40.800 0.031 0.000 0.959 376 D HN 0.108 nan 8.370 nan 0.000 0.452 377 V N 0.171 120.100 119.914 0.024 0.000 2.453 377 V HA -0.147 3.975 4.120 0.004 0.000 0.247 377 V C 2.535 178.641 176.094 0.020 0.000 1.048 377 V CA 0.750 63.062 62.300 0.018 0.000 1.049 377 V CB -0.075 31.756 31.823 0.014 0.000 0.672 377 V HN 0.055 nan 8.190 nan 0.000 0.457 378 V N 0.042 119.971 119.914 0.025 0.000 2.358 378 V HA -0.244 3.878 4.120 0.004 0.000 0.246 378 V C 2.279 178.391 176.094 0.030 0.000 1.047 378 V CA 2.218 64.535 62.300 0.028 0.000 1.035 378 V CB -0.540 31.302 31.823 0.032 0.000 0.658 378 V HN 0.561 nan 8.190 nan 0.000 0.452 379 D N 0.315 120.735 120.400 0.032 0.000 2.116 379 D HA -0.159 4.484 4.640 0.004 0.000 0.193 379 D C 1.865 178.181 176.300 0.027 0.000 0.998 379 D CA 1.157 55.177 54.000 0.032 0.000 0.836 379 D CB -0.283 40.538 40.800 0.036 0.000 0.951 379 D HN 0.409 nan 8.370 nan 0.000 0.449 380 R N 0.534 121.048 120.500 0.023 0.000 4.054 380 R HA 0.244 4.586 4.340 0.004 0.000 0.227 380 R C 0.411 176.722 176.300 0.018 0.000 1.902 380 R CA 0.062 56.173 56.100 0.019 0.000 1.590 380 R CB -0.718 29.592 30.300 0.016 0.000 1.245 380 R HN 0.364 nan 8.270 nan 0.000 0.647 381 I N 0.000 120.583 120.570 0.021 0.000 2.984 381 I HA 0.000 4.172 4.170 0.004 0.000 0.288 381 I CA 0.000 61.313 61.300 0.022 0.000 1.566 381 I CB 0.000 38.012 38.000 0.020 0.000 1.214 381 I HN 0.000 nan 8.210 nan 0.000 0.494