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 3c9x_1_A DATA FIRST_RESID -1 DATA SEQUENCE TGSAPNHPSD SADSEYITSV SIGTPAQVLP LDFDTGSSDL WVFSSETPKS DATA SEQUENCE SATGHAIYTP SKSSSKKVSG ASWSISYGDG SSSGDVYTDK VTIGGFSVNT DATA SEQUENCE QGVESATRVS TEFVQDTVIS GLVGLAFDSG NQVRPPQKTW FSNAASSLAE DATA SEQUENCE PLFTADLRHG QXXNGSYNFG YIDTSVAKGP VAYTPDNSQG FWEFTASGYS DATA SEQUENCE VGGGLRNSIX XXDGIADTGT TLLLLDDNVV DAYYANVQSQ YDNQQEGVVF DATA SEQUENCE DcDEDLPSFS FGVGSSTITI PGDLLNLTPL EEGTcFGGLQ SXXXXSSGIG DATA SEQUENCE INIFGDVALK AALVVFDLGN ERLGWAQK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 -1 T C 0.000 174.893 174.700 0.322 0.000 1.109 -1 T CA 0.000 62.211 62.100 0.184 0.000 1.349 -1 T CB 0.000 68.896 68.868 0.047 0.000 0.612 0 G N -0.650 108.394 108.800 0.407 0.000 2.563 0 G HA2 0.670 4.631 3.960 0.002 0.000 0.302 0 G HA3 0.670 4.631 3.960 0.002 0.000 0.302 0 G C -1.351 173.835 174.900 0.477 0.000 1.301 0 G CA -0.602 44.773 45.100 0.458 0.000 0.965 0 G HN 1.047 nan 8.290 nan 0.000 0.480 1 S N -0.657 115.255 115.700 0.354 0.000 2.736 1 S HA 0.699 5.170 4.470 0.002 0.000 0.285 1 S C -0.509 174.212 174.600 0.203 0.000 1.163 1 S CA -0.167 58.208 58.200 0.291 0.000 1.025 1 S CB 0.948 64.305 63.200 0.262 0.000 1.030 1 S HN 1.608 nan 8.310 nan 0.000 0.486 2 A N 6.259 129.186 122.820 0.178 0.000 2.310 2 A HA 0.777 5.098 4.320 0.002 0.000 0.304 2 A C -2.985 174.607 177.584 0.013 0.000 1.231 2 A CA -1.816 50.283 52.037 0.103 0.000 0.799 2 A CB 0.665 19.743 19.000 0.129 0.000 1.162 2 A HN 0.567 nan 8.150 nan 0.000 0.486 3 P HA 0.081 nan 4.420 nan 0.000 0.266 3 P C -0.500 176.757 177.300 -0.073 0.000 1.195 3 P CA 0.102 63.178 63.100 -0.039 0.000 0.768 3 P CB 0.545 32.242 31.700 -0.006 0.000 0.838 4 N N 1.518 120.144 118.700 -0.123 0.000 2.453 4 N HA 0.467 5.208 4.740 0.002 0.000 0.290 4 N C -0.984 174.548 175.510 0.035 0.000 1.250 4 N CA -0.765 52.207 53.050 -0.130 0.000 0.815 4 N CB 2.056 40.351 38.487 -0.320 0.000 1.381 4 N HN 0.520 nan 8.380 nan 0.000 0.510 5 H N -2.965 116.086 119.070 -0.031 0.000 2.996 5 H HA 0.459 5.016 4.556 0.002 0.000 0.368 5 H C -3.340 171.896 175.328 -0.153 0.000 1.185 5 H CA -1.901 54.121 56.048 -0.042 0.000 1.160 5 H CB 1.291 31.003 29.762 -0.084 0.000 1.820 5 H HN 0.327 nan 8.280 nan 0.000 0.547 6 P HA -0.009 nan 4.420 nan 0.000 0.271 6 P C 1.082 178.213 177.300 -0.281 0.000 1.216 6 P CA 0.069 62.797 63.100 -0.620 0.000 0.776 6 P CB 0.952 32.388 31.700 -0.441 0.000 0.881 7 S N 1.193 116.699 115.700 -0.323 0.000 2.428 7 S HA -0.051 4.420 4.470 0.002 0.000 0.230 7 S C 0.482 175.019 174.600 -0.104 0.000 1.014 7 S CA 0.775 58.879 58.200 -0.160 0.000 0.957 7 S CB -0.712 62.390 63.200 -0.162 0.000 0.784 7 S HN 0.621 nan 8.310 nan 0.000 0.499 8 D N -0.339 119.981 120.400 -0.133 0.000 2.768 8 D HA 0.302 4.942 4.640 0.002 0.000 0.327 8 D C 0.657 176.901 176.300 -0.093 0.000 1.302 8 D CA -0.076 53.867 54.000 -0.094 0.000 0.897 8 D CB 0.586 41.339 40.800 -0.078 0.000 1.420 8 D HN 0.045 nan 8.370 nan 0.000 0.494 9 S N -1.352 114.311 115.700 -0.062 0.000 2.474 9 S HA 0.064 4.534 4.470 0.002 0.000 0.235 9 S C 1.457 176.068 174.600 0.019 0.000 0.997 9 S CA 0.736 58.912 58.200 -0.040 0.000 0.949 9 S CB -0.504 62.684 63.200 -0.019 0.000 0.766 9 S HN 0.776 nan 8.310 nan 0.000 0.517 10 A N 0.860 123.685 122.820 0.008 0.000 2.465 10 A HA 0.369 4.690 4.320 0.002 0.000 0.255 10 A C 0.156 177.773 177.584 0.056 0.000 1.274 10 A CA -0.031 52.041 52.037 0.057 0.000 0.920 10 A CB -0.201 18.805 19.000 0.011 0.000 1.033 10 A HN 0.311 nan 8.150 nan 0.000 0.516 11 D N -0.079 120.312 120.400 -0.015 0.000 2.689 11 D HA -0.143 4.498 4.640 0.002 0.000 0.237 11 D C 1.050 177.297 176.300 -0.088 0.000 1.148 11 D CA 1.187 55.125 54.000 -0.104 0.000 0.656 11 D CB -1.679 39.208 40.800 0.145 0.000 1.050 11 D HN 0.364 nan 8.370 nan 0.000 0.426 12 S N -0.426 115.208 115.700 -0.109 0.000 2.368 12 S HA -0.126 4.345 4.470 0.002 0.000 0.225 12 S C 1.008 175.588 174.600 -0.033 0.000 1.030 12 S CA 1.533 59.700 58.200 -0.055 0.000 0.999 12 S CB 0.265 63.423 63.200 -0.070 0.000 0.844 12 S HN 0.728 nan 8.310 nan 0.000 0.459 13 E N -1.464 118.658 120.200 -0.129 0.000 2.445 13 E HA 0.442 4.793 4.350 0.002 0.000 0.279 13 E C -1.927 174.514 176.600 -0.264 0.000 1.018 13 E CA -0.927 55.448 56.400 -0.042 0.000 0.816 13 E CB 0.776 30.472 29.700 -0.007 0.000 1.356 13 E HN 0.178 nan 8.360 nan 0.000 0.462 14 Y N 0.365 120.637 120.300 -0.048 0.000 2.393 14 Y HA 0.519 5.070 4.550 0.001 0.000 0.341 14 Y C -0.203 175.584 175.900 -0.189 0.000 0.988 14 Y CA -0.803 57.222 58.100 -0.125 0.000 1.078 14 Y CB 1.896 40.308 38.460 -0.080 0.000 1.203 14 Y HN 0.344 nan 8.280 nan 0.000 0.453 15 I N 3.050 123.429 120.570 -0.317 0.000 2.404 15 I HA 0.495 4.666 4.170 0.002 0.000 0.293 15 I C -0.690 175.180 176.117 -0.413 0.000 0.992 15 I CA -0.445 60.608 61.300 -0.412 0.000 1.149 15 I CB 1.905 39.527 38.000 -0.630 0.000 1.315 15 I HN 0.562 nan 8.210 nan 0.000 0.446 16 T N 3.211 117.571 114.554 -0.324 0.000 2.916 16 T HA 0.297 4.648 4.350 0.002 0.000 0.298 16 T C -0.297 174.294 174.700 -0.182 0.000 1.031 16 T CA -0.633 61.257 62.100 -0.349 0.000 0.993 16 T CB 1.785 70.122 68.868 -0.885 0.000 1.045 16 T HN 0.451 nan 8.240 nan 0.000 0.454 17 S N 1.730 117.378 115.700 -0.088 0.000 2.565 17 S HA 0.521 4.992 4.470 0.002 0.000 0.276 17 S C -0.068 174.522 174.600 -0.018 0.000 1.326 17 S CA -0.671 57.509 58.200 -0.033 0.000 1.045 17 S CB 0.567 63.761 63.200 -0.010 0.000 0.918 17 S HN 0.508 nan 8.310 nan 0.000 0.505 18 V N 2.501 122.401 119.914 -0.023 0.000 2.656 18 V HA 0.430 4.550 4.120 0.002 0.000 0.307 18 V C -0.271 175.784 176.094 -0.065 0.000 1.051 18 V CA -0.747 61.515 62.300 -0.063 0.000 0.893 18 V CB 2.256 34.015 31.823 -0.106 0.000 0.999 18 V HN 0.831 nan 8.190 nan 0.000 0.426 19 S N 5.251 120.914 115.700 -0.062 0.000 2.422 19 S HA 0.674 5.145 4.470 0.002 0.000 0.308 19 S C -0.399 174.166 174.600 -0.058 0.000 1.097 19 S CA -0.332 57.844 58.200 -0.039 0.000 1.099 19 S CB 0.493 63.687 63.200 -0.011 0.000 0.976 19 S HN 0.505 nan 8.310 nan 0.000 0.471 20 I N 2.798 123.326 120.570 -0.071 0.000 2.404 20 I HA 0.682 4.853 4.170 0.002 0.000 0.293 20 I C 0.722 176.833 176.117 -0.009 0.000 0.992 20 I CA -0.343 60.883 61.300 -0.123 0.000 1.149 20 I CB 1.409 39.186 38.000 -0.372 0.000 1.315 20 I HN 0.841 nan 8.210 nan 0.000 0.446 21 G N 4.188 113.000 108.800 0.019 0.000 2.757 21 G HA2 -0.134 3.827 3.960 0.002 0.000 0.638 21 G HA3 -0.134 3.827 3.960 0.002 0.000 0.638 21 G C -0.610 174.329 174.900 0.065 0.000 1.344 21 G CA -0.876 44.284 45.100 0.100 0.000 0.855 21 G HN 0.603 nan 8.290 nan 0.000 0.537 22 T N 3.471 118.065 114.554 0.067 0.000 2.906 22 T HA 0.651 5.002 4.350 0.002 0.000 0.302 22 T C -2.092 172.630 174.700 0.038 0.000 1.002 22 T CA -0.396 61.729 62.100 0.042 0.000 0.988 22 T CB 2.409 71.297 68.868 0.033 0.000 0.972 22 T HN 0.693 nan 8.240 nan 0.000 0.447 23 P HA 0.261 nan 4.420 nan 0.000 0.271 23 P C -0.370 176.952 177.300 0.037 0.000 1.233 23 P CA -0.495 62.621 63.100 0.027 0.000 0.789 23 P CB 0.518 32.230 31.700 0.021 0.000 0.951 24 A N 1.963 124.800 122.820 0.029 0.000 2.520 24 A HA 0.074 4.395 4.320 0.002 0.000 0.245 24 A C 0.278 177.885 177.584 0.039 0.000 1.072 24 A CA 0.084 52.138 52.037 0.030 0.000 0.761 24 A CB -0.559 18.451 19.000 0.017 0.000 1.004 24 A HN 0.508 nan 8.150 nan 0.000 0.499 25 Q N 1.626 121.459 119.800 0.055 0.000 2.348 25 Q HA 0.466 4.807 4.340 0.002 0.000 0.265 25 Q C -1.120 174.902 176.000 0.036 0.000 0.998 25 Q CA -0.645 55.198 55.803 0.067 0.000 0.831 25 Q CB 2.142 30.966 28.738 0.143 0.000 1.251 25 Q HN 0.497 nan 8.270 nan 0.000 0.456 26 V N 4.522 124.450 119.914 0.024 0.000 2.364 26 V HA 0.302 4.423 4.120 0.002 0.000 0.272 26 V C -0.463 175.634 176.094 0.005 0.000 1.036 26 V CA -0.473 61.830 62.300 0.005 0.000 0.880 26 V CB 0.650 32.475 31.823 0.004 0.000 0.991 26 V HN 0.555 nan 8.190 nan 0.000 0.460 27 L N 8.243 129.460 121.223 -0.011 0.000 2.365 27 L HA 0.629 4.970 4.340 0.002 0.000 0.273 27 L C -2.434 174.418 176.870 -0.030 0.000 1.000 27 L CA -1.741 53.090 54.840 -0.015 0.000 0.819 27 L CB 2.460 44.507 42.059 -0.019 0.000 1.284 27 L HN 0.399 nan 8.230 nan 0.000 0.418 28 P HA 0.348 nan 4.420 nan 0.000 0.287 28 P C -1.178 176.084 177.300 -0.064 0.000 1.307 28 P CA -0.126 62.946 63.100 -0.046 0.000 0.777 28 P CB 0.630 32.305 31.700 -0.041 0.000 0.883 29 L N 2.163 123.358 121.223 -0.048 0.000 2.333 29 L HA 0.525 4.866 4.340 0.002 0.000 0.263 29 L C 0.150 177.032 176.870 0.020 0.000 1.014 29 L CA -0.951 53.864 54.840 -0.043 0.000 0.820 29 L CB 2.062 44.099 42.059 -0.038 0.000 1.352 29 L HN 0.206 nan 8.230 nan 0.000 0.421 30 D N 1.187 121.590 120.400 0.004 0.000 2.359 30 D HA 0.268 4.909 4.640 0.002 0.000 0.230 30 D C -0.746 175.651 176.300 0.162 0.000 1.118 30 D CA -0.151 53.888 54.000 0.064 0.000 0.844 30 D CB 0.414 41.228 40.800 0.025 0.000 1.059 30 D HN 0.159 nan 8.370 nan 0.000 0.493 31 F N 2.518 122.358 119.950 -0.183 0.000 2.506 31 F HA 0.101 4.629 4.527 0.001 0.000 0.371 31 F C 0.937 176.602 175.800 -0.224 0.000 1.078 31 F CA -0.414 57.380 58.000 -0.343 0.000 1.195 31 F CB 0.795 39.329 39.000 -0.775 0.000 1.099 31 F HN 0.251 nan 8.300 nan 0.000 0.548 32 D N 2.895 123.268 120.400 -0.045 0.000 2.440 32 D HA 0.086 4.727 4.640 0.002 0.000 0.252 32 D C 0.691 177.038 176.300 0.078 0.000 1.180 32 D CA -0.526 53.505 54.000 0.052 0.000 0.894 32 D CB 1.155 42.011 40.800 0.093 0.000 1.111 32 D HN 0.513 nan 8.370 nan 0.000 0.544 33 T N -0.094 114.508 114.554 0.081 0.000 3.160 33 T HA 0.149 4.500 4.350 0.002 0.000 0.257 33 T C 1.492 176.477 174.700 0.474 0.000 1.147 33 T CA 0.304 62.519 62.100 0.192 0.000 1.064 33 T CB 0.173 69.005 68.868 -0.060 0.000 0.949 33 T HN 0.302 nan 8.240 nan 0.000 0.526 34 G N 0.814 109.865 108.800 0.417 0.000 3.088 34 G HA2 0.417 4.378 3.960 0.002 0.000 0.217 34 G HA3 0.417 4.378 3.960 0.002 0.000 0.217 34 G C 0.376 175.615 174.900 0.564 0.000 1.159 34 G CA 0.142 45.573 45.100 0.552 0.000 0.760 34 G HN 0.750 nan 8.290 nan 0.000 0.550 35 S N -1.854 114.097 115.700 0.418 0.000 2.720 35 S HA 0.655 5.126 4.470 0.002 0.000 0.287 35 S C -0.040 174.706 174.600 0.244 0.000 1.168 35 S CA -0.287 58.135 58.200 0.369 0.000 0.832 35 S CB 1.851 65.359 63.200 0.515 0.000 1.166 35 S HN -0.080 nan 8.310 nan 0.000 0.493 36 S N -0.057 115.754 115.700 0.185 0.000 2.900 36 S HA 0.384 4.855 4.470 0.002 0.000 0.253 36 S C -1.353 173.288 174.600 0.069 0.000 1.029 36 S CA -0.378 57.887 58.200 0.109 0.000 1.096 36 S CB -0.083 63.163 63.200 0.076 0.000 1.067 36 S HN 0.703 nan 8.310 nan 0.000 0.610 37 D N 1.528 121.986 120.400 0.097 0.000 2.278 37 D HA 0.382 5.023 4.640 0.002 0.000 0.245 37 D C -0.917 175.379 176.300 -0.007 0.000 1.052 37 D CA -0.306 53.709 54.000 0.025 0.000 0.834 37 D CB 1.442 42.254 40.800 0.021 0.000 1.194 37 D HN 0.088 nan 8.370 nan 0.000 0.481 38 L N 4.849 126.011 121.223 -0.103 0.000 2.259 38 L HA 0.464 4.805 4.340 0.002 0.000 0.288 38 L C -1.063 175.699 176.870 -0.181 0.000 1.051 38 L CA -0.552 54.190 54.840 -0.164 0.000 0.824 38 L CB 0.096 42.065 42.059 -0.150 0.000 1.206 38 L HN 0.491 nan 8.230 nan 0.000 0.429 39 W N 6.199 127.305 121.300 -0.325 0.000 2.936 39 W HA 0.709 5.370 4.660 0.001 0.000 0.338 39 W C -1.892 174.539 176.519 -0.148 0.000 1.121 39 W CA -1.009 56.099 57.345 -0.395 0.000 1.209 39 W CB 1.115 30.111 29.460 -0.773 0.000 1.420 39 W HN 0.281 nan 8.180 nan 0.000 0.516 40 V N -0.252 119.821 119.914 0.265 0.000 3.007 40 V HA 0.584 4.705 4.120 0.002 0.000 0.311 40 V C -0.928 175.429 176.094 0.439 0.000 1.120 40 V CA -1.454 60.949 62.300 0.173 0.000 0.980 40 V CB 1.962 33.846 31.823 0.101 0.000 1.033 40 V HN 0.559 nan 8.190 nan 0.000 0.429 41 F N 2.773 122.837 119.950 0.191 0.000 2.529 41 F HA 0.583 5.111 4.527 0.002 0.000 0.365 41 F C 1.186 177.092 175.800 0.177 0.000 1.102 41 F CA 1.272 59.389 58.000 0.195 0.000 1.271 41 F CB 1.337 40.382 39.000 0.075 0.000 1.120 41 F HN 0.971 nan 8.300 nan 0.000 0.579 42 S N -0.172 115.701 115.700 0.289 0.000 2.794 42 S HA 0.298 4.769 4.470 0.002 0.000 0.299 42 S C 0.555 175.215 174.600 0.101 0.000 1.179 42 S CA -0.175 58.136 58.200 0.185 0.000 0.838 42 S CB 1.123 64.414 63.200 0.152 0.000 1.206 42 S HN 0.559 nan 8.310 nan 0.000 0.523 43 S N -0.310 115.391 115.700 0.001 0.000 2.507 43 S HA -0.022 4.449 4.470 0.002 0.000 0.235 43 S C 0.821 175.429 174.600 0.015 0.000 0.988 43 S CA 0.926 59.122 58.200 -0.007 0.000 0.944 43 S CB -0.747 62.409 63.200 -0.073 0.000 0.762 43 S HN 0.751 nan 8.310 nan 0.000 0.526 44 E N 0.881 121.100 120.200 0.032 0.000 2.472 44 E HA 0.098 4.449 4.350 0.002 0.000 0.196 44 E C -0.226 176.399 176.600 0.041 0.000 1.033 44 E CA 0.021 56.450 56.400 0.048 0.000 0.886 44 E CB 0.212 29.964 29.700 0.087 0.000 0.944 44 E HN 0.378 nan 8.360 nan 0.000 0.492 45 T N 3.320 117.904 114.554 0.050 0.000 2.884 45 T HA 0.139 4.489 4.350 0.002 0.000 0.298 45 T C -2.364 172.354 174.700 0.030 0.000 0.998 45 T CA -1.311 60.797 62.100 0.014 0.000 1.124 45 T CB 0.804 69.681 68.868 0.016 0.000 0.931 45 T HN -0.112 nan 8.240 nan 0.000 0.531 46 P HA 0.056 nan 4.420 nan 0.000 0.263 46 P C 0.544 177.880 177.300 0.061 0.000 1.175 46 P CA 0.061 63.176 63.100 0.025 0.000 0.761 46 P CB 0.501 32.207 31.700 0.009 0.000 0.794 47 K N 1.317 121.754 120.400 0.061 0.000 2.209 47 K HA -0.108 4.213 4.320 0.002 0.000 0.204 47 K C 1.847 178.505 176.600 0.097 0.000 1.048 47 K CA 1.716 58.051 56.287 0.081 0.000 0.940 47 K CB -0.225 32.312 32.500 0.061 0.000 0.729 47 K HN 0.520 nan 8.250 nan 0.000 0.451 48 S N 0.168 115.916 115.700 0.081 0.000 2.423 48 S HA -0.055 4.416 4.470 0.002 0.000 0.231 48 S C 1.967 176.641 174.600 0.122 0.000 1.014 48 S CA 1.121 59.373 58.200 0.087 0.000 0.965 48 S CB 0.037 63.274 63.200 0.063 0.000 0.785 48 S HN 0.054 nan 8.310 nan 0.000 0.495 49 S N 1.666 117.443 115.700 0.128 0.000 2.439 49 S HA 0.373 4.844 4.470 0.002 0.000 0.224 49 S C 2.032 176.806 174.600 0.291 0.000 1.029 49 S CA 0.556 58.865 58.200 0.181 0.000 0.946 49 S CB -0.252 63.009 63.200 0.102 0.000 0.797 49 S HN 0.705 nan 8.310 nan 0.000 0.504 50 A N 0.990 123.974 122.820 0.274 0.000 2.195 50 A HA 0.221 4.542 4.320 0.002 0.000 0.210 50 A C 1.219 178.996 177.584 0.321 0.000 1.165 50 A CA 0.204 52.454 52.037 0.354 0.000 0.806 50 A CB -0.438 18.768 19.000 0.342 0.000 0.847 50 A HN 0.348 nan 8.150 nan 0.000 0.482 51 T N -0.343 114.363 114.554 0.253 0.000 2.933 51 T HA 0.357 4.708 4.350 0.002 0.000 0.306 51 T C 1.432 176.251 174.700 0.200 0.000 1.045 51 T CA 1.527 63.739 62.100 0.187 0.000 1.143 51 T CB 0.062 69.005 68.868 0.126 0.000 1.003 51 T HN 1.621 nan 8.240 nan 0.000 0.540 52 G N 3.606 112.466 108.800 0.099 0.000 2.205 52 G HA2 -0.191 3.770 3.960 0.002 0.000 0.261 52 G HA3 -0.191 3.770 3.960 0.002 0.000 0.261 52 G C 0.174 175.017 174.900 -0.094 0.000 0.980 52 G CA 0.437 45.533 45.100 -0.006 0.000 0.632 52 G HN 0.908 nan 8.290 nan 0.000 0.533 53 H N 0.601 119.618 119.070 -0.088 0.000 2.463 53 H HA 0.606 5.163 4.556 0.002 0.000 0.332 53 H C 0.747 176.014 175.328 -0.102 0.000 1.127 53 H CA -0.246 55.683 56.048 -0.198 0.000 1.238 53 H CB 1.680 31.138 29.762 -0.508 0.000 1.478 53 H HN 0.481 nan 8.280 nan 0.000 0.499 54 A N 3.497 126.327 122.820 0.018 0.000 2.498 54 A HA 0.325 4.646 4.320 0.002 0.000 0.239 54 A C 0.474 178.112 177.584 0.091 0.000 1.068 54 A CA -0.013 52.048 52.037 0.040 0.000 0.766 54 A CB -0.447 18.562 19.000 0.014 0.000 1.003 54 A HN 0.693 nan 8.150 nan 0.000 0.497 55 I N -1.130 119.511 120.570 0.117 0.000 2.934 55 I HA 0.631 4.802 4.170 0.002 0.000 0.306 55 I C -0.865 175.361 176.117 0.181 0.000 1.110 55 I CA -1.125 60.281 61.300 0.176 0.000 1.019 55 I CB 1.952 40.051 38.000 0.166 0.000 1.227 55 I HN 0.588 nan 8.210 nan 0.000 0.434 56 Y N 2.676 123.009 120.300 0.055 0.000 2.327 56 Y HA 0.530 5.080 4.550 0.002 0.000 0.336 56 Y C -0.608 175.275 175.900 -0.028 0.000 1.035 56 Y CA -0.592 57.509 58.100 0.002 0.000 1.165 56 Y CB 1.324 39.779 38.460 -0.009 0.000 1.181 56 Y HN 0.626 nan 8.280 nan 0.000 0.494 57 T N 10.087 124.390 114.554 -0.418 0.000 2.947 57 T HA 0.207 4.558 4.350 0.002 0.000 0.337 57 T C -1.930 172.305 174.700 -0.775 0.000 1.139 57 T CA -1.260 60.539 62.100 -0.501 0.000 0.992 57 T CB 1.132 69.878 68.868 -0.204 0.000 1.043 57 T HN 0.520 nan 8.240 nan 0.000 0.498 58 P HA -0.116 nan 4.420 nan 0.000 0.220 58 P C 1.689 178.790 177.300 -0.332 0.000 1.148 58 P CA 0.822 63.404 63.100 -0.864 0.000 0.803 58 P CB 0.083 31.112 31.700 -1.119 0.000 0.782 59 S N -0.183 115.371 115.700 -0.244 0.000 2.500 59 S HA -0.064 4.406 4.470 0.002 0.000 0.239 59 S C 1.620 176.175 174.600 -0.075 0.000 0.989 59 S CA 0.767 58.906 58.200 -0.101 0.000 0.951 59 S CB -0.853 62.307 63.200 -0.066 0.000 0.759 59 S HN 0.225 nan 8.310 nan 0.000 0.523 60 K N 1.090 121.428 120.400 -0.102 0.000 2.374 60 K HA 0.247 4.568 4.320 0.002 0.000 0.196 60 K C 0.261 176.850 176.600 -0.018 0.000 1.023 60 K CA 0.003 56.259 56.287 -0.050 0.000 1.103 60 K CB 0.449 32.920 32.500 -0.048 0.000 0.848 60 K HN 0.288 nan 8.250 nan 0.000 0.528 61 S N 1.119 116.809 115.700 -0.016 0.000 2.456 61 S HA 0.090 4.561 4.470 0.002 0.000 0.316 61 S C 0.506 175.130 174.600 0.041 0.000 1.089 61 S CA -0.868 57.355 58.200 0.040 0.000 1.101 61 S CB 1.091 64.359 63.200 0.112 0.000 0.995 61 S HN 0.236 nan 8.310 nan 0.000 0.468 62 S N 3.881 119.604 115.700 0.039 0.000 3.048 62 S HA 0.248 4.719 4.470 0.002 0.000 0.254 62 S C 0.460 175.087 174.600 0.046 0.000 1.084 62 S CA 0.017 58.239 58.200 0.035 0.000 1.195 62 S CB -1.845 61.370 63.200 0.026 0.000 0.870 62 S HN 1.970 nan 8.310 nan 0.000 0.483 63 S N -0.408 115.368 115.700 0.128 0.000 3.535 63 S HA -0.184 4.287 4.470 0.002 0.000 0.851 63 S C -0.780 173.939 174.600 0.199 0.000 1.248 63 S CA 0.125 58.444 58.200 0.199 0.000 0.856 63 S CB -1.029 62.292 63.200 0.201 0.000 0.517 63 S HN 0.827 nan 8.310 nan 0.000 0.312 64 K N 0.865 121.419 120.400 0.258 0.000 2.581 64 K HA 0.431 4.752 4.320 0.002 0.000 0.249 64 K C -0.614 176.080 176.600 0.157 0.000 0.966 64 K CA -0.819 55.575 56.287 0.179 0.000 0.811 64 K CB 2.198 34.754 32.500 0.093 0.000 1.223 64 K HN 0.716 nan 8.250 nan 0.000 0.438 65 K N 1.844 122.251 120.400 0.013 0.000 2.382 65 K HA 0.121 4.442 4.320 0.002 0.000 0.275 65 K C -0.478 176.001 176.600 -0.201 0.000 1.009 65 K CA -0.273 55.782 56.287 -0.387 0.000 0.970 65 K CB 0.657 32.896 32.500 -0.436 0.000 0.934 65 K HN 0.288 nan 8.250 nan 0.000 0.479 66 V N 4.137 123.921 119.914 -0.216 0.000 2.339 66 V HA 0.036 4.157 4.120 0.002 0.000 0.261 66 V C 0.290 176.327 176.094 -0.095 0.000 1.058 66 V CA -0.507 61.733 62.300 -0.099 0.000 0.897 66 V CB 0.769 32.563 31.823 -0.048 0.000 1.052 66 V HN 0.831 nan 8.190 nan 0.000 0.480 67 S N 4.441 120.099 115.700 -0.070 0.000 2.546 67 S HA 0.363 4.834 4.470 0.002 0.000 0.290 67 S C 1.458 176.035 174.600 -0.038 0.000 1.290 67 S CA 0.867 59.034 58.200 -0.056 0.000 1.069 67 S CB 0.096 63.273 63.200 -0.039 0.000 0.846 67 S HN 1.816 nan 8.310 nan 0.000 0.495 68 G N 2.787 111.565 108.800 -0.036 0.000 2.179 68 G HA2 -0.148 3.813 3.960 0.002 0.000 0.260 68 G HA3 -0.148 3.813 3.960 0.002 0.000 0.260 68 G C 0.209 175.102 174.900 -0.012 0.000 0.977 68 G CA 0.184 45.271 45.100 -0.023 0.000 0.641 68 G HN 1.443 nan 8.290 nan 0.000 0.533 69 A N -0.042 122.773 122.820 -0.007 0.000 2.310 69 A HA 0.893 5.214 4.320 0.002 0.000 0.299 69 A C 0.525 178.142 177.584 0.055 0.000 1.147 69 A CA 0.860 52.913 52.037 0.026 0.000 0.818 69 A CB 1.052 20.072 19.000 0.033 0.000 1.096 69 A HN 1.959 nan 8.150 nan 0.000 0.495 70 S N 1.424 117.171 115.700 0.079 0.000 2.651 70 S HA 0.904 5.375 4.470 0.002 0.000 0.279 70 S C -0.944 173.765 174.600 0.182 0.000 1.148 70 S CA -0.659 57.585 58.200 0.073 0.000 0.837 70 S CB 1.589 64.766 63.200 -0.038 0.000 1.138 70 S HN 1.629 nan 8.310 nan 0.000 0.478 71 W N -0.322 120.948 121.300 -0.051 0.000 3.213 71 W HA 0.786 5.447 4.660 0.001 0.000 0.318 71 W C -1.680 174.776 176.519 -0.105 0.000 1.248 71 W CA -0.752 56.554 57.345 -0.064 0.000 1.187 71 W CB 0.913 30.346 29.460 -0.044 0.000 1.403 71 W HN 0.889 nan 8.180 nan 0.000 0.556 72 S N 2.240 117.935 115.700 -0.007 0.000 2.541 72 S HA 0.800 5.271 4.470 0.002 0.000 0.271 72 S C -1.755 172.830 174.600 -0.025 0.000 1.133 72 S CA -0.600 57.473 58.200 -0.212 0.000 0.876 72 S CB 1.807 64.880 63.200 -0.211 0.000 1.105 72 S HN 0.586 nan 8.310 nan 0.000 0.470 73 I N 2.164 122.674 120.570 -0.100 0.000 2.827 73 I HA 0.607 4.778 4.170 0.002 0.000 0.298 73 I C -1.270 174.713 176.117 -0.223 0.000 1.235 73 I CA -0.109 61.098 61.300 -0.154 0.000 1.021 73 I CB 2.264 40.158 38.000 -0.177 0.000 1.259 73 I HN 0.617 nan 8.210 nan 0.000 0.427 74 S N 4.887 120.448 115.700 -0.232 0.000 2.521 74 S HA 0.607 5.078 4.470 0.002 0.000 0.295 74 S C -1.159 173.347 174.600 -0.157 0.000 1.098 74 S CA -0.386 57.745 58.200 -0.115 0.000 0.999 74 S CB 1.323 64.512 63.200 -0.017 0.000 1.034 74 S HN 0.445 nan 8.310 nan 0.000 0.483 75 Y N 0.422 120.845 120.300 0.205 0.000 2.565 75 Y HA 0.478 5.029 4.550 0.002 0.000 0.325 75 Y C 1.859 177.862 175.900 0.171 0.000 1.221 75 Y CA -0.400 57.837 58.100 0.227 0.000 1.316 75 Y CB 0.385 39.026 38.460 0.300 0.000 1.404 75 Y HN 0.775 nan 8.280 nan 0.000 0.527 76 G N 0.042 109.067 108.800 0.374 0.000 2.469 76 G HA2 -0.306 3.655 3.960 0.002 0.000 0.219 76 G HA3 -0.306 3.655 3.960 0.002 0.000 0.219 76 G C 0.880 175.887 174.900 0.179 0.000 1.150 76 G CA 1.370 46.610 45.100 0.233 0.000 0.763 76 G HN 0.783 nan 8.290 nan 0.000 0.561 77 D N -0.540 119.971 120.400 0.185 0.000 2.336 77 D HA 0.242 4.883 4.640 0.002 0.000 0.229 77 D C 1.718 178.079 176.300 0.101 0.000 1.061 77 D CA 0.752 54.819 54.000 0.113 0.000 0.875 77 D CB -0.539 40.301 40.800 0.067 0.000 0.904 77 D HN 0.569 nan 8.370 nan 0.000 0.525 78 G N -0.013 108.869 108.800 0.137 0.000 2.199 78 G HA2 -0.318 3.643 3.960 0.002 0.000 0.254 78 G HA3 -0.318 3.643 3.960 0.002 0.000 0.254 78 G C 0.566 175.541 174.900 0.126 0.000 0.982 78 G CA 0.555 45.721 45.100 0.110 0.000 0.632 78 G HN 0.815 nan 8.290 nan 0.000 0.529 79 S N -0.218 115.580 115.700 0.163 0.000 2.626 79 S HA 0.816 5.287 4.470 0.002 0.000 0.257 79 S C 0.317 175.160 174.600 0.405 0.000 1.288 79 S CA 0.982 59.298 58.200 0.194 0.000 0.980 79 S CB 1.847 65.011 63.200 -0.059 0.000 0.975 79 S HN 2.288 nan 8.310 nan 0.000 0.577 80 S N -1.421 114.175 115.700 -0.173 0.000 2.688 80 S HA 0.635 5.106 4.470 0.002 0.000 0.269 80 S C -1.026 173.091 174.600 -0.805 0.000 1.060 80 S CA -0.429 57.457 58.200 -0.523 0.000 0.844 80 S CB 0.380 62.956 63.200 -1.040 0.000 1.095 80 S HN 2.192 nan 8.310 nan 0.000 0.466 81 S N -0.505 114.459 115.700 -1.227 0.000 2.595 81 S HA 0.989 5.460 4.470 0.002 0.000 0.270 81 S C -0.063 173.573 174.600 -1.606 0.000 1.145 81 S CA -0.231 56.934 58.200 -1.725 0.000 0.825 81 S CB 0.755 63.448 63.200 -0.846 0.000 1.107 81 S HN 2.597 nan 8.310 nan 0.000 0.461 82 G N 0.677 108.454 108.800 -1.705 0.000 2.392 82 G HA2 0.522 4.483 3.960 0.002 0.000 0.260 82 G HA3 0.522 4.483 3.960 0.002 0.000 0.260 82 G C -2.224 172.482 174.900 -0.324 0.000 1.226 82 G CA 0.091 44.773 45.100 -0.696 0.000 0.913 82 G HN 1.075 nan 8.290 nan 0.000 0.483 83 D N -1.605 118.906 120.400 0.185 0.000 2.650 83 D HA 0.728 5.369 4.640 0.002 0.000 0.255 83 D C -0.513 176.038 176.300 0.417 0.000 1.135 83 D CA -0.915 53.226 54.000 0.235 0.000 1.099 83 D CB 1.542 42.388 40.800 0.077 0.000 1.273 83 D HN 0.628 nan 8.370 nan 0.000 0.628 84 V N -0.522 119.498 119.914 0.177 0.000 2.841 84 V HA 0.476 4.597 4.120 0.002 0.000 0.310 84 V C -1.383 174.689 176.094 -0.037 0.000 1.090 84 V CA -0.726 61.672 62.300 0.164 0.000 0.930 84 V CB 1.375 33.265 31.823 0.111 0.000 1.014 84 V HN 0.543 nan 8.190 nan 0.000 0.425 85 Y N 0.873 121.250 120.300 0.128 0.000 2.602 85 Y HA 0.716 5.267 4.550 0.002 0.000 0.342 85 Y C 0.598 176.549 175.900 0.085 0.000 1.029 85 Y CA -0.705 57.472 58.100 0.128 0.000 1.080 85 Y CB 2.469 41.061 38.460 0.220 0.000 1.284 85 Y HN 0.724 nan 8.280 nan 0.000 0.485 86 T N -1.250 113.444 114.554 0.234 0.000 2.888 86 T HA 0.718 5.069 4.350 0.002 0.000 0.284 86 T C -1.215 173.582 174.700 0.163 0.000 1.017 86 T CA -0.560 61.626 62.100 0.143 0.000 1.022 86 T CB 2.206 71.120 68.868 0.077 0.000 1.013 86 T HN 0.537 nan 8.240 nan 0.000 0.465 87 D N -0.142 120.314 120.400 0.092 0.000 2.671 87 D HA 0.230 4.871 4.640 0.002 0.000 0.273 87 D C -1.301 175.017 176.300 0.029 0.000 1.264 87 D CA -0.713 53.333 54.000 0.077 0.000 0.788 87 D CB 2.353 43.207 40.800 0.089 0.000 1.324 87 D HN 0.738 nan 8.370 nan 0.000 0.424 88 K N 1.083 121.499 120.400 0.027 0.000 2.412 88 K HA 0.390 4.711 4.320 0.002 0.000 0.281 88 K C -1.105 175.506 176.600 0.019 0.000 1.027 88 K CA -0.157 56.141 56.287 0.018 0.000 0.989 88 K CB 0.487 32.995 32.500 0.012 0.000 0.935 88 K HN 0.140 nan 8.250 nan 0.000 0.475 89 V N 4.047 124.012 119.914 0.084 0.000 2.483 89 V HA 0.248 4.369 4.120 0.002 0.000 0.297 89 V C -0.686 175.557 176.094 0.248 0.000 1.027 89 V CA -0.768 61.601 62.300 0.114 0.000 0.855 89 V CB 2.001 33.927 31.823 0.172 0.000 0.995 89 V HN 0.867 nan 8.190 nan 0.000 0.424 90 T N 6.466 121.073 114.554 0.087 0.000 2.792 90 T HA 0.706 5.057 4.350 0.002 0.000 0.280 90 T C -0.451 174.239 174.700 -0.015 0.000 0.990 90 T CA -0.188 61.979 62.100 0.112 0.000 0.960 90 T CB 1.113 70.014 68.868 0.055 0.000 0.939 90 T HN 0.400 nan 8.240 nan 0.000 0.439 91 I N 1.929 122.486 120.570 -0.022 0.000 2.447 91 I HA 0.479 4.650 4.170 0.002 0.000 0.287 91 I C 1.005 177.170 176.117 0.079 0.000 1.023 91 I CA -0.684 60.514 61.300 -0.170 0.000 1.083 91 I CB 1.714 39.256 38.000 -0.764 0.000 1.245 91 I HN 0.897 nan 8.210 nan 0.000 0.434 92 G N 4.256 113.124 108.800 0.113 0.000 2.341 92 G HA2 -0.130 3.831 3.960 0.002 0.000 0.292 92 G HA3 -0.130 3.831 3.960 0.002 0.000 0.292 92 G C 1.002 176.024 174.900 0.203 0.000 1.021 92 G CA 0.721 45.928 45.100 0.177 0.000 0.905 92 G HN 1.548 nan 8.290 nan 0.000 0.508 93 G N -2.002 106.894 108.800 0.160 0.000 2.199 93 G HA2 -0.138 3.822 3.960 0.002 0.000 0.254 93 G HA3 -0.138 3.822 3.960 0.002 0.000 0.254 93 G C 0.333 175.353 174.900 0.200 0.000 0.982 93 G CA 0.595 45.786 45.100 0.152 0.000 0.632 93 G HN 1.784 nan 8.290 nan 0.000 0.529 94 F N 2.520 122.563 119.950 0.156 0.000 2.436 94 F HA 0.708 5.236 4.527 0.002 0.000 0.340 94 F C 0.209 176.148 175.800 0.231 0.000 1.113 94 F CA -0.568 57.540 58.000 0.180 0.000 1.022 94 F CB 1.905 41.047 39.000 0.238 0.000 1.128 94 F HN 0.014 nan 8.300 nan 0.000 0.466 95 S N 4.362 119.781 115.700 -0.469 0.000 2.475 95 S HA 0.598 5.069 4.470 0.002 0.000 0.298 95 S C -0.899 173.519 174.600 -0.302 0.000 1.119 95 S CA -0.728 57.356 58.200 -0.193 0.000 1.085 95 S CB 1.723 64.811 63.200 -0.186 0.000 1.028 95 S HN 0.417 nan 8.310 nan 0.000 0.489 96 V N 4.124 124.000 119.914 -0.064 0.000 2.370 96 V HA 0.253 4.374 4.120 0.002 0.000 0.279 96 V C 0.756 176.800 176.094 -0.082 0.000 1.029 96 V CA -0.619 61.570 62.300 -0.185 0.000 0.870 96 V CB 1.321 32.902 31.823 -0.404 0.000 0.984 96 V HN 0.803 nan 8.190 nan 0.000 0.451 97 N N 2.499 121.141 118.700 -0.097 0.000 2.376 97 N HA -0.011 4.730 4.740 0.002 0.000 0.177 97 N C 0.548 176.042 175.510 -0.027 0.000 1.024 97 N CA 0.731 53.748 53.050 -0.055 0.000 0.893 97 N CB 0.399 38.850 38.487 -0.060 0.000 0.980 97 N HN 0.639 nan 8.380 nan 0.000 0.439 98 T N 0.992 115.524 114.554 -0.036 0.000 3.141 98 T HA 0.194 4.545 4.350 0.002 0.000 0.377 98 T C -0.619 174.069 174.700 -0.020 0.000 1.258 98 T CA -0.523 61.569 62.100 -0.013 0.000 1.263 98 T CB 1.578 70.438 68.868 -0.014 0.000 1.066 98 T HN -0.050 nan 8.240 nan 0.000 0.546 99 Q N 1.820 121.620 119.800 -0.000 0.000 2.282 99 Q HA 0.644 4.985 4.340 0.002 0.000 0.260 99 Q C 0.237 176.247 176.000 0.018 0.000 0.964 99 Q CA -0.374 55.433 55.803 0.007 0.000 0.880 99 Q CB 1.235 30.015 28.738 0.069 0.000 1.286 99 Q HN 0.606 nan 8.270 nan 0.000 0.445 100 G N 2.234 111.038 108.800 0.007 0.000 2.334 100 G HA2 0.421 4.382 3.960 0.002 0.000 0.261 100 G HA3 0.421 4.382 3.960 0.002 0.000 0.261 100 G C -0.945 173.948 174.900 -0.012 0.000 1.257 100 G CA -0.305 44.800 45.100 0.009 0.000 0.935 100 G HN 0.474 nan 8.290 nan 0.000 0.480 101 V N 3.883 123.811 119.914 0.022 0.000 2.326 101 V HA 0.217 4.337 4.120 0.002 0.000 0.281 101 V C -0.025 176.113 176.094 0.073 0.000 1.015 101 V CA -0.711 61.581 62.300 -0.013 0.000 0.823 101 V CB 1.323 33.096 31.823 -0.083 0.000 1.009 101 V HN 0.820 nan 8.190 nan 0.000 0.436 102 E N 2.645 122.794 120.200 -0.084 0.000 2.089 102 E HA 0.305 4.656 4.350 0.002 0.000 0.284 102 E C -0.062 176.641 176.600 0.171 0.000 1.023 102 E CA -0.083 56.180 56.400 -0.228 0.000 0.819 102 E CB 1.383 30.371 29.700 -1.186 0.000 1.076 102 E HN 0.590 nan 8.360 nan 0.000 0.396 103 S N 2.699 118.722 115.700 0.537 0.000 2.452 103 S HA 0.444 4.915 4.470 0.002 0.000 0.284 103 S C -0.200 174.768 174.600 0.615 0.000 1.171 103 S CA -0.733 57.792 58.200 0.542 0.000 1.064 103 S CB 0.655 64.159 63.200 0.507 0.000 0.967 103 S HN 0.538 nan 8.310 nan 0.000 0.484 104 A N 4.231 127.353 122.820 0.503 0.000 2.354 104 A HA 0.455 4.776 4.320 0.002 0.000 0.281 104 A C 1.321 178.911 177.584 0.010 0.000 1.174 104 A CA -0.112 52.073 52.037 0.247 0.000 0.828 104 A CB -0.052 18.980 19.000 0.053 0.000 1.099 104 A HN 1.067 nan 8.150 nan 0.000 0.516 105 T N -0.105 114.383 114.554 -0.111 0.000 3.081 105 T HA 0.247 4.598 4.350 0.002 0.000 0.250 105 T C 0.650 175.252 174.700 -0.164 0.000 1.100 105 T CA 0.234 62.268 62.100 -0.109 0.000 1.038 105 T CB -0.075 68.734 68.868 -0.098 0.000 0.962 105 T HN 0.661 nan 8.240 nan 0.000 0.516 106 R N 0.745 121.090 120.500 -0.258 0.000 2.584 106 R HA 0.573 4.914 4.340 0.002 0.000 0.276 106 R C -1.922 174.200 176.300 -0.297 0.000 1.046 106 R CA -0.710 55.250 56.100 -0.234 0.000 0.906 106 R CB 2.354 32.519 30.300 -0.225 0.000 1.215 106 R HN 0.208 nan 8.270 nan 0.000 0.449 107 V N 0.342 120.133 119.914 -0.205 0.000 2.925 107 V HA 0.683 4.804 4.120 0.002 0.000 0.311 107 V C -0.091 176.032 176.094 0.047 0.000 1.104 107 V CA -0.833 61.374 62.300 -0.155 0.000 0.954 107 V CB 1.759 33.425 31.823 -0.262 0.000 1.022 107 V HN 0.893 nan 8.190 nan 0.000 0.427 108 S N 0.992 116.814 115.700 0.204 0.000 2.645 108 S HA 0.254 4.725 4.470 0.002 0.000 0.266 108 S C 1.247 175.968 174.600 0.203 0.000 1.258 108 S CA 0.575 58.884 58.200 0.181 0.000 0.990 108 S CB 1.168 64.478 63.200 0.184 0.000 0.967 108 S HN 1.257 nan 8.310 nan 0.000 0.556 109 T N 0.637 115.266 114.554 0.124 0.000 2.699 109 T HA -0.155 4.196 4.350 0.002 0.000 0.268 109 T C 1.440 176.208 174.700 0.114 0.000 1.036 109 T CA 2.231 64.400 62.100 0.116 0.000 1.147 109 T CB -0.876 68.035 68.868 0.072 0.000 0.862 109 T HN 0.759 nan 8.240 nan 0.000 0.446 110 E N 0.303 120.522 120.200 0.031 0.000 2.070 110 E HA -0.095 4.256 4.350 0.002 0.000 0.197 110 E C 1.787 178.368 176.600 -0.031 0.000 1.004 110 E CA 1.668 58.019 56.400 -0.083 0.000 0.805 110 E CB -0.501 29.037 29.700 -0.271 0.000 0.744 110 E HN 0.665 nan 8.360 nan 0.000 0.451 111 F N -0.332 119.787 119.950 0.282 0.000 2.206 111 F HA -0.145 4.383 4.527 0.001 0.000 0.298 111 F C 2.271 178.387 175.800 0.526 0.000 1.090 111 F CA 0.439 58.704 58.000 0.441 0.000 1.323 111 F CB -0.379 38.976 39.000 0.592 0.000 1.028 111 F HN -0.110 nan 8.300 nan 0.000 0.492 112 V N 0.117 120.372 119.914 0.569 0.000 2.282 112 V HA -0.356 3.765 4.120 0.002 0.000 0.249 112 V C 2.131 178.497 176.094 0.453 0.000 1.057 112 V CA 2.093 64.696 62.300 0.505 0.000 1.032 112 V CB -0.806 31.205 31.823 0.312 0.000 0.645 112 V HN 0.401 nan 8.190 nan 0.000 0.447 113 Q N -0.666 119.298 119.800 0.272 0.000 2.224 113 Q HA -0.126 4.215 4.340 0.002 0.000 0.203 113 Q C 0.930 176.995 176.000 0.107 0.000 0.970 113 Q CA 0.923 56.819 55.803 0.155 0.000 0.865 113 Q CB -0.102 28.686 28.738 0.083 0.000 0.922 113 Q HN 0.504 nan 8.270 nan 0.000 0.445 114 D N 0.310 120.812 120.400 0.169 0.000 2.558 114 D HA 0.005 4.646 4.640 0.002 0.000 0.221 114 D C 0.609 176.881 176.300 -0.048 0.000 1.143 114 D CA 0.188 54.235 54.000 0.080 0.000 1.010 114 D CB 0.479 41.357 40.800 0.131 0.000 1.068 114 D HN -0.067 nan 8.370 nan 0.000 0.511 115 T N 1.096 115.489 114.554 -0.269 0.000 2.881 115 T HA -0.130 4.221 4.350 0.002 0.000 0.270 115 T C 1.754 176.138 174.700 -0.527 0.000 1.068 115 T CA 1.585 63.247 62.100 -0.730 0.000 1.131 115 T CB 0.034 68.633 68.868 -0.447 0.000 0.871 115 T HN 0.322 nan 8.240 nan 0.000 0.479 116 V N -0.716 119.051 119.914 -0.245 0.000 3.510 116 V HA 0.332 4.453 4.120 0.002 0.000 0.270 116 V C 0.562 176.588 176.094 -0.113 0.000 1.201 116 V CA -0.034 62.175 62.300 -0.151 0.000 1.166 116 V CB -0.774 30.999 31.823 -0.083 0.000 0.825 116 V HN 0.250 nan 8.190 nan 0.000 0.484 117 I N 0.584 121.095 120.570 -0.098 0.000 2.474 117 I HA 0.449 4.620 4.170 0.002 0.000 0.294 117 I C 0.443 176.518 176.117 -0.070 0.000 1.005 117 I CA 0.007 61.281 61.300 -0.044 0.000 1.113 117 I CB 1.866 39.894 38.000 0.047 0.000 1.289 117 I HN 0.096 nan 8.210 nan 0.000 0.436 118 S N 3.446 119.085 115.700 -0.103 0.000 2.664 118 S HA 0.607 5.078 4.470 0.002 0.000 0.245 118 S C 0.440 175.031 174.600 -0.015 0.000 1.019 118 S CA -0.059 58.073 58.200 -0.112 0.000 0.996 118 S CB 0.683 63.855 63.200 -0.046 0.000 0.878 118 S HN 1.038 nan 8.310 nan 0.000 0.493 119 G N 0.925 109.556 108.800 -0.282 0.000 2.325 119 G HA2 0.259 4.220 3.960 0.002 0.000 0.285 119 G HA3 0.259 4.220 3.960 0.002 0.000 0.285 119 G C -2.424 172.014 174.900 -0.771 0.000 1.303 119 G CA -0.994 43.526 45.100 -0.968 0.000 0.970 119 G HN 0.121 nan 8.290 nan 0.000 0.490 120 L N -0.584 120.038 121.223 -1.001 0.000 2.370 120 L HA 0.770 5.111 4.340 0.002 0.000 0.266 120 L C 0.030 176.662 176.870 -0.397 0.000 1.002 120 L CA -0.904 53.619 54.840 -0.529 0.000 0.818 120 L CB 2.234 44.047 42.059 -0.410 0.000 1.325 120 L HN 0.571 nan 8.230 nan 0.000 0.418 121 V N 1.801 121.530 119.914 -0.307 0.000 2.313 121 V HA 0.557 4.678 4.120 0.002 0.000 0.278 121 V C 0.583 176.494 176.094 -0.305 0.000 1.017 121 V CA -0.793 61.257 62.300 -0.417 0.000 0.823 121 V CB 1.114 32.423 31.823 -0.858 0.000 1.010 121 V HN 0.835 nan 8.190 nan 0.000 0.443 122 G N 4.158 112.869 108.800 -0.149 0.000 2.378 122 G HA2 0.465 4.426 3.960 0.002 0.000 0.255 122 G HA3 0.465 4.426 3.960 0.002 0.000 0.255 122 G C 0.142 175.011 174.900 -0.051 0.000 1.270 122 G CA -0.194 44.893 45.100 -0.021 0.000 0.876 122 G HN 0.742 nan 8.290 nan 0.000 0.521 123 L N 1.815 123.040 121.223 0.004 0.000 3.229 123 L HA 0.325 4.666 4.340 0.002 0.000 0.286 123 L C 1.477 178.571 176.870 0.374 0.000 1.239 123 L CA -0.329 54.548 54.840 0.063 0.000 1.035 123 L CB 0.131 42.031 42.059 -0.264 0.000 1.408 123 L HN 0.614 nan 8.230 nan 0.000 0.593 124 A N -0.107 122.913 122.820 0.333 0.000 2.336 124 A HA 0.572 4.893 4.320 0.002 0.000 0.278 124 A C -0.326 177.270 177.584 0.020 0.000 1.371 124 A CA -0.162 52.076 52.037 0.335 0.000 0.842 124 A CB 0.080 19.293 19.000 0.355 0.000 1.363 124 A HN 0.044 nan 8.150 nan 0.000 0.517 125 F N -0.504 119.430 119.950 -0.027 0.000 2.410 125 F HA 0.177 4.705 4.527 0.002 0.000 0.334 125 F C 1.312 177.077 175.800 -0.059 0.000 1.134 125 F CA 0.216 58.155 58.000 -0.103 0.000 1.227 125 F CB 0.546 39.417 39.000 -0.215 0.000 1.194 125 F HN 0.566 nan 8.300 nan 0.000 0.571 126 D N 0.031 120.499 120.400 0.114 0.000 2.218 126 D HA -0.157 4.484 4.640 0.002 0.000 0.204 126 D C 2.266 178.590 176.300 0.039 0.000 0.976 126 D CA 1.642 55.671 54.000 0.049 0.000 0.853 126 D CB -0.322 40.494 40.800 0.025 0.000 0.939 126 D HN 0.504 nan 8.370 nan 0.000 0.481 127 S N -0.302 115.427 115.700 0.047 0.000 2.440 127 S HA -0.088 4.383 4.470 0.002 0.000 0.238 127 S C 2.067 176.658 174.600 -0.015 0.000 1.010 127 S CA 1.203 59.403 58.200 0.001 0.000 0.972 127 S CB -0.612 62.570 63.200 -0.030 0.000 0.774 127 S HN 0.241 nan 8.310 nan 0.000 0.501 128 G N 1.179 109.972 108.800 -0.011 0.000 2.920 128 G HA2 0.057 4.018 3.960 0.002 0.000 0.208 128 G HA3 0.057 4.018 3.960 0.002 0.000 0.208 128 G C 0.365 175.269 174.900 0.006 0.000 1.159 128 G CA -0.345 44.736 45.100 -0.031 0.000 0.784 128 G HN 0.602 nan 8.290 nan 0.000 0.535 129 N N 0.253 118.964 118.700 0.017 0.000 2.513 129 N HA 0.089 4.830 4.740 0.002 0.000 0.268 129 N C 1.113 176.643 175.510 0.032 0.000 1.180 129 N CA -0.052 53.013 53.050 0.025 0.000 0.948 129 N CB 0.613 39.109 38.487 0.015 0.000 1.083 129 N HN -0.116 nan 8.380 nan 0.000 0.455 130 Q N 1.726 121.559 119.800 0.054 0.000 2.246 130 Q HA 0.160 4.501 4.340 0.002 0.000 0.202 130 Q C -0.397 175.676 176.000 0.122 0.000 0.883 130 Q CA -0.064 55.789 55.803 0.083 0.000 0.952 130 Q CB 0.271 29.075 28.738 0.110 0.000 1.078 130 Q HN 0.406 nan 8.270 nan 0.000 0.493 131 V N 2.101 122.075 119.914 0.100 0.000 2.555 131 V HA 0.154 4.275 4.120 0.002 0.000 0.286 131 V C 0.489 176.628 176.094 0.076 0.000 1.044 131 V CA 0.168 62.541 62.300 0.122 0.000 1.026 131 V CB 0.760 32.631 31.823 0.080 0.000 0.981 131 V HN 0.134 nan 8.190 nan 0.000 0.480 132 R N 5.781 126.327 120.500 0.075 0.000 2.740 132 R HA 0.429 4.770 4.340 0.002 0.000 0.282 132 R C -2.510 173.808 176.300 0.030 0.000 0.969 132 R CA -1.839 54.284 56.100 0.038 0.000 0.918 132 R CB 2.132 32.447 30.300 0.026 0.000 1.175 132 R HN 0.429 nan 8.270 nan 0.000 0.464 133 P HA 0.223 nan 4.420 nan 0.000 0.220 133 P C -2.437 174.869 177.300 0.010 0.000 1.778 133 P CA -0.930 62.176 63.100 0.009 0.000 0.912 133 P CB -0.051 31.651 31.700 0.002 0.000 1.861 134 P HA 0.369 nan 4.420 nan 0.000 0.318 134 P C -0.680 176.623 177.300 0.004 0.000 1.443 134 P CA -0.608 62.499 63.100 0.012 0.000 1.190 134 P CB 1.685 33.390 31.700 0.008 0.000 1.641 135 Q N 1.237 121.038 119.800 0.002 0.000 2.235 135 Q HA 0.319 4.660 4.340 0.002 0.000 0.250 135 Q C -0.191 175.801 176.000 -0.013 0.000 0.909 135 Q CA -0.349 55.448 55.803 -0.009 0.000 0.910 135 Q CB 1.782 30.509 28.738 -0.018 0.000 1.223 135 Q HN 0.323 nan 8.270 nan 0.000 0.432 136 K N 1.080 121.468 120.400 -0.021 0.000 2.237 136 K HA 0.148 4.469 4.320 0.002 0.000 0.270 136 K C 0.533 177.120 176.600 -0.022 0.000 1.015 136 K CA -0.173 56.097 56.287 -0.027 0.000 0.949 136 K CB 0.399 32.871 32.500 -0.047 0.000 0.976 136 K HN 0.652 nan 8.250 nan 0.000 0.472 137 T N -1.544 113.003 114.554 -0.012 0.000 2.856 137 T HA -0.060 4.290 4.350 0.002 0.000 0.306 137 T C 1.032 175.754 174.700 0.038 0.000 1.062 137 T CA -0.447 61.666 62.100 0.021 0.000 1.083 137 T CB 0.450 69.348 68.868 0.049 0.000 0.984 137 T HN 0.800 nan 8.240 nan 0.000 0.542 138 W N 2.018 123.241 121.300 -0.128 0.000 2.321 138 W HA -0.145 4.516 4.660 0.001 0.000 0.306 138 W C 1.756 178.232 176.519 -0.072 0.000 1.217 138 W CA 1.232 58.488 57.345 -0.149 0.000 1.257 138 W CB -0.440 28.857 29.460 -0.271 0.000 1.145 138 W HN 0.754 nan 8.180 nan 0.000 0.509 139 F N 0.684 120.669 119.950 0.060 0.000 2.163 139 F HA -0.094 4.434 4.527 0.001 0.000 0.297 139 F C 2.580 178.327 175.800 -0.088 0.000 1.094 139 F CA 1.920 59.919 58.000 -0.002 0.000 1.290 139 F CB -1.329 37.716 39.000 0.074 0.000 1.017 139 F HN -0.112 nan 8.300 nan 0.000 0.483 140 S N 0.297 115.902 115.700 -0.159 0.000 2.356 140 S HA -0.251 4.220 4.470 0.002 0.000 0.223 140 S C 1.883 176.353 174.600 -0.217 0.000 1.032 140 S CA 1.975 60.022 58.200 -0.256 0.000 1.005 140 S CB -0.714 62.394 63.200 -0.155 0.000 0.867 140 S HN 0.638 nan 8.310 nan 0.000 0.449 141 N N 0.741 119.313 118.700 -0.215 0.000 2.166 141 N HA -0.001 4.740 4.740 0.002 0.000 0.186 141 N C 1.901 177.243 175.510 -0.280 0.000 1.019 141 N CA 1.091 54.000 53.050 -0.234 0.000 0.856 141 N CB -0.278 38.056 38.487 -0.256 0.000 0.993 141 N HN 0.515 nan 8.380 nan 0.000 0.426 142 A N 0.780 123.344 122.820 -0.428 0.000 2.016 142 A HA 0.180 4.501 4.320 0.002 0.000 0.217 142 A C 2.254 179.730 177.584 -0.180 0.000 1.162 142 A CA 1.159 52.961 52.037 -0.392 0.000 0.662 142 A CB -0.564 17.913 19.000 -0.873 0.000 0.812 142 A HN 0.312 nan 8.150 nan 0.000 0.450 143 A N 0.652 123.380 122.820 -0.154 0.000 1.940 143 A HA -0.133 4.188 4.320 0.002 0.000 0.219 143 A C 2.419 179.978 177.584 -0.042 0.000 1.176 143 A CA 2.271 54.260 52.037 -0.081 0.000 0.631 143 A CB -0.875 17.982 19.000 -0.239 0.000 0.814 143 A HN 0.999 nan 8.150 nan 0.000 0.446 144 S N -1.745 113.925 115.700 -0.051 0.000 2.522 144 S HA 0.037 4.508 4.470 0.002 0.000 0.227 144 S C 1.665 176.279 174.600 0.023 0.000 0.986 144 S CA 1.172 59.363 58.200 -0.015 0.000 0.929 144 S CB -0.125 63.059 63.200 -0.026 0.000 0.769 144 S HN 0.412 nan 8.310 nan 0.000 0.529 145 S N -0.052 115.680 115.700 0.054 0.000 2.511 145 S HA 0.441 4.912 4.470 0.002 0.000 0.214 145 S C 0.457 175.171 174.600 0.190 0.000 0.997 145 S CA -0.574 57.719 58.200 0.155 0.000 0.908 145 S CB -0.339 63.016 63.200 0.257 0.000 0.803 145 S HN 0.457 nan 8.310 nan 0.000 0.504 146 L N 0.692 121.920 121.223 0.008 0.000 2.468 146 L HA 0.438 4.779 4.340 0.002 0.000 0.254 146 L C 1.797 178.690 176.870 0.039 0.000 1.171 146 L CA -0.115 54.666 54.840 -0.098 0.000 0.809 146 L CB 0.344 42.299 42.059 -0.174 0.000 1.155 146 L HN 0.167 nan 8.230 nan 0.000 0.473 147 A N 0.439 123.295 122.820 0.061 0.000 1.883 147 A HA -0.076 4.245 4.320 0.002 0.000 0.217 147 A C 0.628 178.262 177.584 0.084 0.000 1.186 147 A CA 1.451 53.536 52.037 0.080 0.000 0.624 147 A CB -0.178 18.875 19.000 0.088 0.000 0.822 147 A HN 0.704 nan 8.150 nan 0.000 0.444 148 E N -1.635 118.629 120.200 0.106 0.000 2.340 148 E HA 0.343 4.694 4.350 0.002 0.000 0.273 148 E C -2.923 173.776 176.600 0.165 0.000 0.891 148 E CA -2.203 54.267 56.400 0.117 0.000 0.757 148 E CB 1.647 31.420 29.700 0.122 0.000 1.231 148 E HN 0.025 nan 8.360 nan 0.000 0.439 149 P HA 0.188 nan 4.420 nan 0.000 0.219 149 P C -0.742 176.821 177.300 0.437 0.000 1.832 149 P CA -0.235 63.004 63.100 0.231 0.000 1.014 149 P CB -0.371 31.380 31.700 0.085 0.000 1.939 150 L N -0.024 121.528 121.223 0.549 0.000 2.469 150 L HA 0.864 5.205 4.340 0.002 0.000 0.256 150 L C -0.908 176.115 176.870 0.254 0.000 1.006 150 L CA -1.533 53.610 54.840 0.505 0.000 0.832 150 L CB 1.475 43.658 42.059 0.207 0.000 1.421 150 L HN 0.003 nan 8.230 nan 0.000 0.410 151 F N -1.712 118.078 119.950 -0.267 0.000 2.626 151 F HA 0.977 5.505 4.527 0.001 0.000 0.311 151 F C -0.562 174.977 175.800 -0.436 0.000 1.088 151 F CA -0.245 57.373 58.000 -0.637 0.000 0.949 151 F CB 1.785 39.973 39.000 -1.353 0.000 1.322 151 F HN 0.813 nan 8.300 nan 0.000 0.461 152 T N -0.070 114.277 114.554 -0.344 0.000 2.887 152 T HA 0.861 5.212 4.350 0.002 0.000 0.288 152 T C -0.910 173.741 174.700 -0.081 0.000 1.021 152 T CA -0.595 61.338 62.100 -0.279 0.000 1.000 152 T CB 1.533 70.214 68.868 -0.311 0.000 1.034 152 T HN 1.285 nan 8.240 nan 0.000 0.467 153 A N 1.830 124.632 122.820 -0.030 0.000 2.287 153 A HA 0.642 4.963 4.320 0.002 0.000 0.317 153 A C -0.631 176.830 177.584 -0.205 0.000 1.220 153 A CA -0.645 51.398 52.037 0.009 0.000 0.835 153 A CB 0.795 19.913 19.000 0.196 0.000 1.180 153 A HN 0.845 nan 8.150 nan 0.000 0.500 154 D N 3.343 123.543 120.400 -0.332 0.000 2.438 154 D HA 0.449 5.089 4.640 0.002 0.000 0.257 154 D C -0.784 175.287 176.300 -0.382 0.000 1.148 154 D CA -0.018 53.805 54.000 -0.294 0.000 0.902 154 D CB 0.221 40.877 40.800 -0.241 0.000 1.062 154 D HN 0.429 nan 8.370 nan 0.000 0.518 155 L N 3.072 124.068 121.223 -0.380 0.000 2.322 155 L HA 0.638 4.979 4.340 0.002 0.000 0.279 155 L C 0.710 177.456 176.870 -0.207 0.000 1.036 155 L CA -0.957 53.576 54.840 -0.512 0.000 0.807 155 L CB 1.447 42.994 42.059 -0.852 0.000 1.226 155 L HN 0.064 nan 8.230 nan 0.000 0.433 156 R N -0.081 120.396 120.500 -0.038 0.000 2.807 156 R HA 0.349 4.690 4.340 0.002 0.000 0.276 156 R C -1.023 175.418 176.300 0.236 0.000 0.979 156 R CA -1.149 55.004 56.100 0.088 0.000 0.928 156 R CB 1.913 32.242 30.300 0.047 0.000 1.191 156 R HN 0.525 nan 8.270 nan 0.000 0.471 157 H N -0.007 119.135 119.070 0.120 0.000 2.800 157 H HA 0.235 4.792 4.556 0.002 0.000 0.291 157 H C 1.134 176.512 175.328 0.083 0.000 1.076 157 H CA 1.315 57.437 56.048 0.122 0.000 1.452 157 H CB 0.382 30.201 29.762 0.095 0.000 1.461 157 H HN 0.920 nan 8.280 nan 0.000 0.488 158 G N 3.970 112.506 108.800 -0.441 0.000 2.166 158 G HA2 -0.231 3.730 3.960 0.002 0.000 0.260 158 G HA3 -0.231 3.730 3.960 0.002 0.000 0.260 158 G C -0.005 174.799 174.900 -0.160 0.000 0.986 158 G CA 0.656 45.520 45.100 -0.394 0.000 0.683 158 G HN 0.703 nan 8.290 nan 0.000 0.527 163 G N -0.770 107.998 108.800 -0.054 0.000 3.247 163 G HA2 0.770 4.731 3.960 0.002 0.000 0.226 163 G HA3 0.770 4.731 3.960 0.002 0.000 0.226 163 G C -1.272 173.512 174.900 -0.195 0.000 1.220 163 G CA -0.378 44.639 45.100 -0.139 0.000 0.875 163 G HN 0.484 nan 8.290 nan 0.000 0.606 164 S N -1.861 113.653 115.700 -0.311 0.000 2.537 164 S HA 0.591 5.061 4.470 0.002 0.000 0.271 164 S C -2.163 172.188 174.600 -0.414 0.000 1.148 164 S CA -0.553 57.481 58.200 -0.277 0.000 0.868 164 S CB 1.081 64.195 63.200 -0.143 0.000 1.115 164 S HN 0.419 nan 8.310 nan 0.000 0.461 165 Y N 2.898 123.096 120.300 -0.170 0.000 2.356 165 Y HA 0.480 5.031 4.550 0.001 0.000 0.334 165 Y C 0.281 176.056 175.900 -0.209 0.000 0.958 165 Y CA -0.932 57.040 58.100 -0.212 0.000 1.196 165 Y CB 1.319 39.680 38.460 -0.164 0.000 1.137 165 Y HN 0.548 nan 8.280 nan 0.000 0.485 166 N N 3.209 121.788 118.700 -0.201 0.000 2.370 166 N HA 0.477 5.217 4.740 0.002 0.000 0.303 166 N C -1.502 173.735 175.510 -0.456 0.000 1.103 166 N CA -0.680 52.259 53.050 -0.184 0.000 0.848 166 N CB 1.518 39.797 38.487 -0.347 0.000 1.235 166 N HN 0.354 nan 8.380 nan 0.000 0.496 167 F N -0.487 119.555 119.950 0.153 0.000 2.518 167 F HA 0.506 5.034 4.527 0.001 0.000 0.323 167 F C 1.175 177.089 175.800 0.189 0.000 1.129 167 F CA -0.488 57.589 58.000 0.129 0.000 0.920 167 F CB 2.017 41.094 39.000 0.127 0.000 1.160 167 F HN 0.647 nan 8.300 nan 0.000 0.440 168 G N 2.218 111.198 108.800 0.299 0.000 2.175 168 G HA2 -0.241 3.720 3.960 0.002 0.000 0.244 168 G HA3 -0.241 3.720 3.960 0.002 0.000 0.244 168 G C -0.667 174.429 174.900 0.327 0.000 0.982 168 G CA 0.285 45.542 45.100 0.261 0.000 0.641 168 G HN 1.175 nan 8.290 nan 0.000 0.527 169 Y N -1.808 118.527 120.300 0.058 0.000 2.656 169 Y HA 0.751 5.302 4.550 0.002 0.000 0.334 169 Y C -1.029 174.878 175.900 0.011 0.000 1.179 169 Y CA -2.829 55.294 58.100 0.039 0.000 1.050 169 Y CB 0.792 39.277 38.460 0.042 0.000 1.308 169 Y HN 0.184 nan 8.280 nan 0.000 0.456 170 I N 2.572 123.103 120.570 -0.064 0.000 2.390 170 I HA 0.218 4.389 4.170 0.002 0.000 0.283 170 I C -0.849 175.185 176.117 -0.138 0.000 1.016 170 I CA -0.424 60.769 61.300 -0.178 0.000 1.151 170 I CB 1.289 39.251 38.000 -0.063 0.000 1.293 170 I HN 0.591 nan 8.210 nan 0.000 0.458 171 D N 5.008 125.244 120.400 -0.274 0.000 2.558 171 D HA 0.080 4.721 4.640 0.002 0.000 0.221 171 D C 1.203 177.452 176.300 -0.084 0.000 1.143 171 D CA -0.160 53.778 54.000 -0.105 0.000 1.010 171 D CB 0.604 41.335 40.800 -0.115 0.000 1.068 171 D HN 0.506 nan 8.370 nan 0.000 0.511 172 T N -1.259 113.264 114.554 -0.053 0.000 3.163 172 T HA -0.126 4.225 4.350 0.002 0.000 0.260 172 T C 1.888 176.567 174.700 -0.036 0.000 1.156 172 T CA 0.619 62.685 62.100 -0.057 0.000 1.072 172 T CB -0.185 68.655 68.868 -0.046 0.000 0.937 172 T HN 0.304 nan 8.240 nan 0.000 0.528 173 S N 1.775 117.465 115.700 -0.016 0.000 2.507 173 S HA -0.076 4.395 4.470 0.002 0.000 0.235 173 S C 2.006 176.594 174.600 -0.020 0.000 0.988 173 S CA 0.632 58.827 58.200 -0.008 0.000 0.944 173 S CB -0.851 62.355 63.200 0.010 0.000 0.762 173 S HN 0.609 nan 8.310 nan 0.000 0.526 174 V N -2.033 117.859 119.914 -0.037 0.000 3.461 174 V HA 0.618 4.739 4.120 0.002 0.000 0.267 174 V C 0.782 176.850 176.094 -0.044 0.000 1.186 174 V CA 0.037 62.311 62.300 -0.043 0.000 1.154 174 V CB -1.259 30.526 31.823 -0.063 0.000 0.802 174 V HN 0.675 nan 8.190 nan 0.000 0.474 175 A N 1.076 123.869 122.820 -0.046 0.000 2.346 175 A HA 0.788 5.109 4.320 0.002 0.000 0.313 175 A C 0.698 178.262 177.584 -0.034 0.000 1.140 175 A CA -0.311 51.699 52.037 -0.045 0.000 0.826 175 A CB 1.467 20.429 19.000 -0.062 0.000 1.332 175 A HN 0.446 nan 8.150 nan 0.000 0.457 176 K N 0.077 120.458 120.400 -0.032 0.000 2.402 176 K HA 0.415 4.736 4.320 0.002 0.000 0.204 176 K C 0.486 177.067 176.600 -0.033 0.000 1.056 176 K CA 0.450 56.721 56.287 -0.027 0.000 1.069 176 K CB 0.711 33.199 32.500 -0.022 0.000 0.888 176 K HN 0.722 nan 8.250 nan 0.000 0.546 177 G N 1.907 110.682 108.800 -0.042 0.000 2.733 177 G HA2 0.513 4.474 3.960 0.002 0.000 0.288 177 G HA3 0.513 4.474 3.960 0.002 0.000 0.288 177 G C -3.080 171.786 174.900 -0.057 0.000 1.373 177 G CA -1.489 43.582 45.100 -0.048 0.000 0.895 177 G HN -0.101 nan 8.290 nan 0.000 0.479 178 P HA 0.354 nan 4.420 nan 0.000 0.276 178 P C -0.077 177.157 177.300 -0.111 0.000 1.252 178 P CA -0.413 62.647 63.100 -0.068 0.000 0.802 178 P CB 1.393 33.064 31.700 -0.048 0.000 1.035 179 V N 0.946 120.767 119.914 -0.155 0.000 2.529 179 V HA 0.269 4.390 4.120 0.002 0.000 0.292 179 V C 0.888 176.779 176.094 -0.337 0.000 1.028 179 V CA 0.151 62.268 62.300 -0.305 0.000 1.074 179 V CB -0.289 31.277 31.823 -0.427 0.000 0.958 179 V HN 0.737 nan 8.190 nan 0.000 0.481 180 A N 5.654 128.281 122.820 -0.321 0.000 2.304 180 A HA 0.778 5.098 4.320 0.002 0.000 0.323 180 A C -1.014 176.400 177.584 -0.285 0.000 1.195 180 A CA -0.482 51.426 52.037 -0.215 0.000 0.826 180 A CB 0.506 19.444 19.000 -0.105 0.000 1.184 180 A HN 0.723 nan 8.150 nan 0.000 0.496 181 Y N 0.306 120.623 120.300 0.028 0.000 2.457 181 Y HA 0.700 5.251 4.550 0.001 0.000 0.333 181 Y C 0.920 176.857 175.900 0.062 0.000 1.119 181 Y CA -0.049 58.072 58.100 0.036 0.000 1.143 181 Y CB 2.486 40.959 38.460 0.022 0.000 1.230 181 Y HN 0.663 nan 8.280 nan 0.000 0.469 182 T N 2.694 117.412 114.554 0.274 0.000 2.900 182 T HA 0.505 4.856 4.350 0.002 0.000 0.303 182 T C -2.705 172.131 174.700 0.226 0.000 1.142 182 T CA -2.140 60.094 62.100 0.223 0.000 1.007 182 T CB 1.530 70.537 68.868 0.231 0.000 1.156 182 T HN 0.280 nan 8.240 nan 0.000 0.490 183 P HA 0.427 nan 4.420 nan 0.000 0.323 183 P C -1.192 176.240 177.300 0.221 0.000 1.319 183 P CA 0.025 63.229 63.100 0.172 0.000 0.741 183 P CB 0.377 32.148 31.700 0.118 0.000 1.545 184 D N -1.428 119.021 120.400 0.080 0.000 2.419 184 D HA 0.054 4.695 4.640 0.002 0.000 0.219 184 D C -0.617 175.600 176.300 -0.138 0.000 1.349 184 D CA -0.390 53.596 54.000 -0.023 0.000 0.964 184 D CB -0.504 40.320 40.800 0.040 0.000 1.463 184 D HN 0.393 nan 8.370 nan 0.000 0.573 185 N N 1.496 119.960 118.700 -0.393 0.000 2.276 185 N HA 0.008 4.749 4.740 0.002 0.000 0.212 185 N C 0.441 175.707 175.510 -0.407 0.000 1.127 185 N CA -0.471 52.154 53.050 -0.709 0.000 0.834 185 N CB 0.482 37.889 38.487 -1.801 0.000 1.014 185 N HN 0.003 nan 8.380 nan 0.000 0.491 186 S N 1.042 116.619 115.700 -0.205 0.000 2.400 186 S HA -0.148 4.323 4.470 0.002 0.000 0.232 186 S C 1.525 176.072 174.600 -0.090 0.000 1.025 186 S CA 1.156 59.283 58.200 -0.121 0.000 0.993 186 S CB -0.081 63.087 63.200 -0.053 0.000 0.808 186 S HN 0.563 nan 8.310 nan 0.000 0.478 187 Q N -0.613 119.158 119.800 -0.049 0.000 2.247 187 Q HA 0.307 4.648 4.340 0.002 0.000 0.204 187 Q C 1.172 177.000 176.000 -0.286 0.000 0.872 187 Q CA 0.315 56.093 55.803 -0.042 0.000 0.951 187 Q CB 0.776 29.630 28.738 0.193 0.000 1.099 187 Q HN 0.591 nan 8.270 nan 0.000 0.501 188 G N 0.632 109.272 108.800 -0.268 0.000 2.176 188 G HA2 -0.260 3.701 3.960 0.002 0.000 0.253 188 G HA3 -0.260 3.701 3.960 0.002 0.000 0.253 188 G C -0.158 174.654 174.900 -0.147 0.000 0.979 188 G CA -0.130 44.809 45.100 -0.267 0.000 0.641 188 G HN 0.248 nan 8.290 nan 0.000 0.530 189 F N -1.346 118.717 119.950 0.187 0.000 2.509 189 F HA 0.717 5.245 4.527 0.001 0.000 0.334 189 F C 0.406 176.423 175.800 0.363 0.000 1.060 189 F CA -1.639 56.557 58.000 0.328 0.000 0.997 189 F CB 0.594 39.781 39.000 0.311 0.000 1.271 189 F HN -0.002 nan 8.300 nan 0.000 0.488 190 W N 1.661 123.430 121.300 0.782 0.000 1.438 190 W HA 0.279 4.940 4.660 0.002 0.000 0.455 190 W C 0.115 176.974 176.519 0.566 0.000 0.656 190 W CA -0.265 57.484 57.345 0.674 0.000 2.049 190 W CB -0.431 29.412 29.460 0.638 0.000 1.683 190 W HN 0.346 nan 8.180 nan 0.000 0.228 191 E N 2.366 122.921 120.200 0.593 0.000 2.259 191 E HA 0.376 4.727 4.350 0.002 0.000 0.281 191 E C -0.442 176.446 176.600 0.480 0.000 1.027 191 E CA -0.544 56.133 56.400 0.461 0.000 0.838 191 E CB 0.613 30.494 29.700 0.301 0.000 1.066 191 E HN 0.169 nan 8.360 nan 0.000 0.401 192 F N 0.238 120.295 119.950 0.178 0.000 2.692 192 F HA 0.593 5.121 4.527 0.002 0.000 0.320 192 F C -1.098 174.750 175.800 0.079 0.000 1.123 192 F CA -1.127 56.950 58.000 0.129 0.000 0.961 192 F CB 1.268 40.350 39.000 0.138 0.000 1.383 192 F HN 0.094 nan 8.300 nan 0.000 0.483 193 T N 1.778 116.365 114.554 0.055 0.000 2.779 193 T HA 0.746 5.097 4.350 0.002 0.000 0.280 193 T C -0.308 174.410 174.700 0.029 0.000 0.987 193 T CA -0.364 61.689 62.100 -0.079 0.000 0.966 193 T CB 1.173 70.057 68.868 0.027 0.000 0.933 193 T HN 0.924 nan 8.240 nan 0.000 0.442 194 A N 2.069 124.843 122.820 -0.077 0.000 2.327 194 A HA 0.528 4.849 4.320 0.002 0.000 0.283 194 A C 1.399 179.060 177.584 0.128 0.000 1.127 194 A CA -0.479 51.635 52.037 0.129 0.000 0.810 194 A CB 0.329 19.438 19.000 0.182 0.000 1.066 194 A HN 0.911 nan 8.150 nan 0.000 0.492 195 S N 1.448 117.226 115.700 0.130 0.000 2.527 195 S HA 0.441 4.912 4.470 0.002 0.000 0.222 195 S C 0.860 175.505 174.600 0.074 0.000 0.985 195 S CA 0.611 58.861 58.200 0.083 0.000 0.921 195 S CB -0.345 62.887 63.200 0.054 0.000 0.772 195 S HN 2.179 nan 8.310 nan 0.000 0.529 196 G N -0.093 108.776 108.800 0.115 0.000 2.317 196 G HA2 0.455 4.416 3.960 0.002 0.000 0.293 196 G HA3 0.455 4.416 3.960 0.002 0.000 0.293 196 G C -1.663 173.337 174.900 0.167 0.000 1.287 196 G CA -0.436 44.721 45.100 0.095 0.000 0.850 196 G HN 0.724 nan 8.290 nan 0.000 0.515 197 Y N -1.892 118.396 120.300 -0.020 0.000 2.689 197 Y HA 0.891 5.442 4.550 0.001 0.000 0.333 197 Y C -0.333 175.457 175.900 -0.184 0.000 1.190 197 Y CA -0.926 57.081 58.100 -0.154 0.000 1.063 197 Y CB 1.607 39.961 38.460 -0.176 0.000 1.294 197 Y HN 1.349 nan 8.280 nan 0.000 0.466 198 S N 0.565 116.183 115.700 -0.137 0.000 2.541 198 S HA 0.755 5.226 4.470 0.002 0.000 0.271 198 S C -2.246 172.346 174.600 -0.012 0.000 1.133 198 S CA -0.592 57.547 58.200 -0.102 0.000 0.876 198 S CB 1.580 64.699 63.200 -0.135 0.000 1.105 198 S HN 0.838 nan 8.310 nan 0.000 0.470 199 V N 3.293 123.261 119.914 0.089 0.000 2.384 199 V HA 0.707 4.828 4.120 0.002 0.000 0.287 199 V C 1.220 177.333 176.094 0.032 0.000 1.020 199 V CA 0.319 62.703 62.300 0.140 0.000 0.850 199 V CB 0.446 32.371 31.823 0.169 0.000 0.987 199 V HN 1.676 nan 8.190 nan 0.000 0.436 200 G N 3.690 112.509 108.800 0.032 0.000 2.221 200 G HA2 0.061 4.022 3.960 0.002 0.000 0.265 200 G HA3 0.061 4.022 3.960 0.002 0.000 0.265 200 G C 1.044 175.932 174.900 -0.020 0.000 1.041 200 G CA 0.369 45.465 45.100 -0.007 0.000 0.807 200 G HN 2.314 nan 8.290 nan 0.000 0.502 201 G N -2.017 106.767 108.800 -0.026 0.000 2.153 201 G HA2 0.076 4.037 3.960 0.002 0.000 0.252 201 G HA3 0.076 4.037 3.960 0.002 0.000 0.252 201 G C 1.844 176.715 174.900 -0.048 0.000 0.994 201 G CA 1.061 46.136 45.100 -0.041 0.000 0.698 201 G HN 1.960 nan 8.290 nan 0.000 0.521 202 G N -0.437 108.333 108.800 -0.051 0.000 2.630 202 G HA2 0.431 4.392 3.960 0.002 0.000 0.195 202 G HA3 0.431 4.392 3.960 0.002 0.000 0.195 202 G C 0.968 175.824 174.900 -0.073 0.000 1.493 202 G CA 0.697 45.763 45.100 -0.057 0.000 0.890 202 G HN 0.606 nan 8.290 nan 0.000 0.475 203 L N -1.266 119.889 121.223 -0.112 0.000 2.751 203 L HA 0.537 4.878 4.340 0.002 0.000 0.241 203 L C 1.069 177.850 176.870 -0.148 0.000 1.146 203 L CA -0.688 54.071 54.840 -0.135 0.000 0.879 203 L CB 1.018 43.013 42.059 -0.106 0.000 1.687 203 L HN 0.221 nan 8.230 nan 0.000 0.527 204 R N -0.196 120.240 120.500 -0.107 0.000 2.668 204 R HA 0.216 4.557 4.340 0.002 0.000 0.435 204 R C -0.726 175.562 176.300 -0.021 0.000 1.059 204 R CA -0.257 55.814 56.100 -0.048 0.000 1.073 204 R CB 0.146 30.428 30.300 -0.031 0.000 1.401 204 R HN 0.433 nan 8.270 nan 0.000 0.590 205 N N 2.239 120.918 118.700 -0.036 0.000 2.555 205 N HA 0.030 4.771 4.740 0.002 0.000 0.244 205 N C -0.116 175.476 175.510 0.136 0.000 1.114 205 N CA 0.167 53.248 53.050 0.052 0.000 0.963 205 N CB 1.340 39.870 38.487 0.070 0.000 1.276 205 N HN 0.219 nan 8.380 nan 0.000 0.510 206 S N 1.733 117.492 115.700 0.098 0.000 2.593 206 S HA 0.550 5.020 4.470 0.002 0.000 0.269 206 S C 0.451 175.117 174.600 0.110 0.000 1.334 206 S CA -0.379 57.883 58.200 0.103 0.000 1.015 206 S CB 1.288 64.526 63.200 0.064 0.000 0.912 206 S HN 0.355 nan 8.310 nan 0.000 0.541 212 G N -0.140 108.531 108.800 -0.214 0.000 2.600 212 G HA2 0.678 4.639 3.960 0.002 0.000 0.293 212 G HA3 0.678 4.639 3.960 0.002 0.000 0.293 212 G C -1.305 173.631 174.900 0.061 0.000 1.408 212 G CA -0.833 44.259 45.100 -0.014 0.000 0.782 212 G HN 0.571 nan 8.290 nan 0.000 0.482 213 I N -2.020 118.715 120.570 0.276 0.000 2.530 213 I HA 0.845 5.016 4.170 0.002 0.000 0.297 213 I C 0.241 176.736 176.117 0.630 0.000 1.011 213 I CA -1.285 60.272 61.300 0.429 0.000 1.107 213 I CB 2.354 40.458 38.000 0.174 0.000 1.285 213 I HN 0.671 nan 8.210 nan 0.000 0.436 214 A N 3.678 126.932 122.820 0.722 0.000 2.310 214 A HA 0.426 4.747 4.320 0.002 0.000 0.300 214 A C -0.718 177.200 177.584 0.556 0.000 1.269 214 A CA -0.070 52.328 52.037 0.601 0.000 0.909 214 A CB -0.045 19.130 19.000 0.291 0.000 1.144 214 A HN 0.756 nan 8.150 nan 0.000 0.540 215 D N 2.507 123.170 120.400 0.438 0.000 2.421 215 D HA 0.240 4.881 4.640 0.002 0.000 0.254 215 D C 1.305 177.765 176.300 0.267 0.000 1.238 215 D CA 0.266 54.472 54.000 0.344 0.000 0.919 215 D CB 1.058 42.028 40.800 0.284 0.000 1.152 215 D HN 0.441 nan 8.370 nan 0.000 0.552 216 T N -0.120 114.563 114.554 0.215 0.000 2.962 216 T HA 0.004 4.355 4.350 0.002 0.000 0.270 216 T C 1.692 176.507 174.700 0.192 0.000 1.088 216 T CA 0.787 62.995 62.100 0.180 0.000 1.127 216 T CB -0.013 68.935 68.868 0.134 0.000 0.883 216 T HN 0.325 nan 8.240 nan 0.000 0.493 217 G N 0.446 109.357 108.800 0.185 0.000 3.088 217 G HA2 0.283 4.243 3.960 0.002 0.000 0.212 217 G HA3 0.283 4.243 3.960 0.002 0.000 0.212 217 G C 0.189 175.185 174.900 0.160 0.000 1.173 217 G CA -0.190 45.010 45.100 0.167 0.000 0.779 217 G HN 0.490 nan 8.290 nan 0.000 0.540 218 T N 0.009 114.666 114.554 0.172 0.000 2.797 218 T HA 0.358 4.709 4.350 0.002 0.000 0.279 218 T C 1.375 176.166 174.700 0.151 0.000 0.991 218 T CA -0.370 61.818 62.100 0.147 0.000 0.979 218 T CB 1.920 70.872 68.868 0.141 0.000 0.943 218 T HN -0.015 nan 8.240 nan 0.000 0.444 219 T N 3.017 117.647 114.554 0.126 0.000 2.737 219 T HA 0.104 4.455 4.350 0.002 0.000 0.265 219 T C 0.964 175.745 174.700 0.136 0.000 1.038 219 T CA 0.960 63.142 62.100 0.136 0.000 1.144 219 T CB -0.077 68.847 68.868 0.094 0.000 0.866 219 T HN 0.314 nan 8.240 nan 0.000 0.434 220 L N 0.595 121.884 121.223 0.109 0.000 2.416 220 L HA 0.546 4.887 4.340 0.002 0.000 0.263 220 L C -0.431 176.455 176.870 0.026 0.000 1.065 220 L CA -1.253 53.639 54.840 0.086 0.000 0.798 220 L CB 0.760 42.879 42.059 0.101 0.000 1.267 220 L HN 0.121 nan 8.230 nan 0.000 0.467 221 L N 2.020 123.209 121.223 -0.058 0.000 2.264 221 L HA 0.425 4.766 4.340 0.002 0.000 0.289 221 L C -0.976 175.743 176.870 -0.253 0.000 1.044 221 L CA 0.198 54.917 54.840 -0.201 0.000 0.807 221 L CB 0.493 42.366 42.059 -0.309 0.000 1.192 221 L HN 0.304 nan 8.230 nan 0.000 0.425 222 L N 7.159 128.228 121.223 -0.256 0.000 2.318 222 L HA 0.533 4.874 4.340 0.002 0.000 0.277 222 L C -0.641 176.061 176.870 -0.279 0.000 1.008 222 L CA -0.259 54.461 54.840 -0.200 0.000 0.846 222 L CB 1.096 43.101 42.059 -0.089 0.000 1.220 222 L HN 0.596 nan 8.230 nan 0.000 0.423 223 L N 1.158 122.207 121.223 -0.290 0.000 2.283 223 L HA 0.512 4.853 4.340 0.002 0.000 0.259 223 L C -0.408 176.352 176.870 -0.183 0.000 1.027 223 L CA -1.121 53.536 54.840 -0.306 0.000 0.828 223 L CB 2.234 44.014 42.059 -0.464 0.000 1.380 223 L HN 0.522 nan 8.230 nan 0.000 0.425 224 D N -1.609 118.703 120.400 -0.147 0.000 2.363 224 D HA -0.026 4.615 4.640 0.002 0.000 0.240 224 D C 0.359 176.625 176.300 -0.057 0.000 1.236 224 D CA -0.244 53.710 54.000 -0.077 0.000 0.927 224 D CB 0.625 41.398 40.800 -0.045 0.000 1.150 224 D HN 0.402 nan 8.370 nan 0.000 0.458 225 D N 0.087 120.473 120.400 -0.023 0.000 2.182 225 D HA -0.164 4.477 4.640 0.002 0.000 0.201 225 D C 1.335 177.644 176.300 0.016 0.000 0.986 225 D CA 1.101 55.101 54.000 -0.001 0.000 0.847 225 D CB -0.330 40.469 40.800 -0.002 0.000 0.942 225 D HN 0.544 nan 8.370 nan 0.000 0.467 226 N N -0.083 118.627 118.700 0.017 0.000 2.120 226 N HA -0.112 4.629 4.740 0.002 0.000 0.188 226 N C 1.918 177.458 175.510 0.051 0.000 1.024 226 N CA 0.749 53.829 53.050 0.049 0.000 0.852 226 N CB 0.178 38.705 38.487 0.068 0.000 1.003 226 N HN -0.015 nan 8.380 nan 0.000 0.424 227 V N 0.440 120.331 119.914 -0.037 0.000 2.453 227 V HA -0.134 3.987 4.120 0.002 0.000 0.247 227 V C 2.186 178.226 176.094 -0.090 0.000 1.048 227 V CA 1.113 63.307 62.300 -0.176 0.000 1.049 227 V CB -0.390 31.190 31.823 -0.406 0.000 0.672 227 V HN 0.139 nan 8.190 nan 0.000 0.457 228 V N 0.274 120.161 119.914 -0.046 0.000 2.307 228 V HA -0.241 3.880 4.120 0.002 0.000 0.245 228 V C 2.349 178.565 176.094 0.203 0.000 1.045 228 V CA 2.177 64.519 62.300 0.069 0.000 1.024 228 V CB -0.692 31.198 31.823 0.111 0.000 0.651 228 V HN 0.515 nan 8.190 nan 0.000 0.449 229 D N 0.559 121.046 120.400 0.145 0.000 2.116 229 D HA -0.173 4.468 4.640 0.002 0.000 0.193 229 D C 2.221 178.603 176.300 0.137 0.000 0.998 229 D CA 1.809 55.897 54.000 0.147 0.000 0.836 229 D CB -0.407 40.450 40.800 0.095 0.000 0.951 229 D HN 0.439 nan 8.370 nan 0.000 0.449 230 A N -0.051 122.849 122.820 0.133 0.000 1.933 230 A HA -0.225 4.096 4.320 0.002 0.000 0.218 230 A C 2.206 179.855 177.584 0.108 0.000 1.175 230 A CA 1.347 53.475 52.037 0.151 0.000 0.628 230 A CB -1.028 18.137 19.000 0.276 0.000 0.814 230 A HN 0.348 nan 8.150 nan 0.000 0.444 231 Y N -1.016 119.266 120.300 -0.030 0.000 2.145 231 Y HA -0.222 4.328 4.550 0.001 0.000 0.286 231 Y C 1.780 177.525 175.900 -0.258 0.000 1.145 231 Y CA 1.899 59.888 58.100 -0.186 0.000 1.148 231 Y CB -0.351 37.833 38.460 -0.460 0.000 0.981 231 Y HN 0.394 nan 8.280 nan 0.000 0.507 232 Y N -0.629 119.627 120.300 -0.074 0.000 2.466 232 Y HA 0.232 4.783 4.550 0.001 0.000 0.272 232 Y C 2.224 178.058 175.900 -0.110 0.000 1.169 232 Y CA 0.017 58.042 58.100 -0.126 0.000 1.285 232 Y CB -0.251 38.229 38.460 0.033 0.000 1.078 232 Y HN 0.226 nan 8.280 nan 0.000 0.523 233 A N 0.700 123.528 122.820 0.014 0.000 1.940 233 A HA -0.240 4.081 4.320 0.002 0.000 0.219 233 A C 1.475 179.053 177.584 -0.010 0.000 1.176 233 A CA 2.117 54.166 52.037 0.021 0.000 0.631 233 A CB -0.529 18.481 19.000 0.016 0.000 0.814 233 A HN 0.545 nan 8.150 nan 0.000 0.446 234 N N -1.310 117.352 118.700 -0.063 0.000 2.204 234 N HA 0.250 4.990 4.740 0.002 0.000 0.219 234 N C -0.902 174.563 175.510 -0.075 0.000 1.151 234 N CA -0.152 52.861 53.050 -0.061 0.000 0.867 234 N CB 1.343 39.788 38.487 -0.071 0.000 1.043 234 N HN 0.132 nan 8.380 nan 0.000 0.516 235 V N 2.031 121.899 119.914 -0.076 0.000 2.356 235 V HA 0.056 4.177 4.120 0.002 0.000 0.258 235 V C 1.195 177.296 176.094 0.012 0.000 1.065 235 V CA -0.006 62.260 62.300 -0.057 0.000 0.935 235 V CB 0.938 32.728 31.823 -0.056 0.000 1.061 235 V HN 0.324 nan 8.190 nan 0.000 0.484 236 Q N 2.401 122.204 119.800 0.006 0.000 2.119 236 Q HA -0.084 4.257 4.340 0.002 0.000 0.201 236 Q C 1.357 177.382 176.000 0.042 0.000 0.972 236 Q CA 1.426 57.242 55.803 0.021 0.000 0.847 236 Q CB 0.079 28.824 28.738 0.012 0.000 0.903 236 Q HN 0.832 nan 8.270 nan 0.000 0.433 237 S N 1.505 117.245 115.700 0.066 0.000 2.494 237 S HA 0.279 4.750 4.470 0.002 0.000 0.312 237 S C -0.400 174.264 174.600 0.108 0.000 1.121 237 S CA -0.505 57.747 58.200 0.086 0.000 1.068 237 S CB 0.065 63.330 63.200 0.108 0.000 1.141 237 S HN 0.300 nan 8.310 nan 0.000 0.527 238 Q N 1.045 120.814 119.800 -0.052 0.000 3.025 238 Q HA 0.003 4.344 4.340 0.002 0.000 0.212 238 Q C -1.856 174.106 176.000 -0.064 0.000 1.000 238 Q CA -0.971 54.812 55.803 -0.032 0.000 0.942 238 Q CB -0.621 28.116 28.738 -0.002 0.000 2.232 238 Q HN 0.522 nan 8.270 nan 0.000 0.577 239 Y N 2.369 122.605 120.300 -0.107 0.000 2.465 239 Y HA 0.218 4.770 4.550 0.002 0.000 0.331 239 Y C -0.362 175.502 175.900 -0.061 0.000 1.102 239 Y CA 0.798 58.839 58.100 -0.099 0.000 1.358 239 Y CB 0.889 39.307 38.460 -0.070 0.000 1.213 239 Y HN 0.637 nan 8.280 nan 0.000 0.525 240 D N 4.905 125.046 120.400 -0.431 0.000 2.392 240 D HA 0.106 4.747 4.640 0.002 0.000 0.228 240 D C 0.014 176.185 176.300 -0.216 0.000 1.074 240 D CA -0.236 53.638 54.000 -0.211 0.000 0.838 240 D CB 0.764 41.452 40.800 -0.187 0.000 1.067 240 D HN 0.761 nan 8.370 nan 0.000 0.511 241 N N 2.063 120.794 118.700 0.050 0.000 2.381 241 N HA -0.153 4.588 4.740 0.002 0.000 0.182 241 N C 1.360 176.910 175.510 0.067 0.000 1.025 241 N CA 1.214 54.361 53.050 0.161 0.000 0.888 241 N CB 0.298 38.890 38.487 0.175 0.000 0.965 241 N HN 0.492 nan 8.380 nan 0.000 0.438 242 Q N -0.272 119.534 119.800 0.011 0.000 2.123 242 Q HA 0.007 4.348 4.340 0.002 0.000 0.199 242 Q C 1.470 177.458 176.000 -0.020 0.000 0.966 242 Q CA 0.804 56.606 55.803 -0.002 0.000 0.845 242 Q CB 0.121 28.852 28.738 -0.012 0.000 0.907 242 Q HN 0.293 nan 8.270 nan 0.000 0.439 243 Q N 0.663 120.438 119.800 -0.041 0.000 2.331 243 Q HA -0.033 4.308 4.340 0.002 0.000 0.203 243 Q C -0.263 175.749 176.000 0.020 0.000 0.944 243 Q CA 0.464 56.257 55.803 -0.017 0.000 0.892 243 Q CB 0.327 29.107 28.738 0.070 0.000 0.983 243 Q HN 0.450 nan 8.270 nan 0.000 0.482 244 E N -0.277 119.893 120.200 -0.050 0.000 2.252 244 E HA -0.172 4.179 4.350 0.002 0.000 0.218 244 E C 0.085 176.634 176.600 -0.084 0.000 1.253 244 E CA 0.391 56.793 56.400 0.004 0.000 0.705 244 E CB -1.485 28.288 29.700 0.123 0.000 1.172 244 E HN 0.436 nan 8.360 nan 0.000 0.369 245 G N -1.535 106.922 108.800 -0.572 0.000 2.451 245 G HA2 0.425 4.386 3.960 0.002 0.000 0.292 245 G HA3 0.425 4.386 3.960 0.002 0.000 0.292 245 G C -0.846 173.577 174.900 -0.795 0.000 1.427 245 G CA -0.602 44.189 45.100 -0.514 0.000 0.792 245 G HN 0.157 nan 8.290 nan 0.000 0.498 246 V N 0.570 120.083 119.914 -0.668 0.000 2.530 246 V HA 0.548 4.669 4.120 0.002 0.000 0.282 246 V C 0.869 176.592 176.094 -0.619 0.000 1.048 246 V CA -0.101 61.840 62.300 -0.598 0.000 0.997 246 V CB 0.707 32.072 31.823 -0.763 0.000 0.987 246 V HN 1.218 nan 8.190 nan 0.000 0.477 247 V N 3.397 123.047 119.914 -0.440 0.000 3.113 247 V HA 0.969 5.090 4.120 0.002 0.000 0.316 247 V C -0.848 175.072 176.094 -0.290 0.000 1.125 247 V CA -0.866 61.134 62.300 -0.499 0.000 1.026 247 V CB 2.055 33.676 31.823 -0.337 0.000 1.080 247 V HN 0.830 nan 8.190 nan 0.000 0.444 248 F N -1.446 118.462 119.950 -0.071 0.000 2.773 248 F HA 0.676 5.203 4.527 0.001 0.000 0.314 248 F C -0.892 174.911 175.800 0.004 0.000 1.160 248 F CA -1.176 56.809 58.000 -0.026 0.000 0.920 248 F CB 0.397 39.406 39.000 0.015 0.000 1.323 248 F HN 0.465 nan 8.300 nan 0.000 0.457 249 D N 0.522 121.071 120.400 0.249 0.000 2.488 249 D HA 0.063 4.704 4.640 0.002 0.000 0.238 249 D C 0.846 177.303 176.300 0.261 0.000 1.138 249 D CA -0.056 54.044 54.000 0.167 0.000 0.873 249 D CB 1.238 42.115 40.800 0.129 0.000 1.183 249 D HN 0.750 nan 8.370 nan 0.000 0.458 250 c N 1.238 119.923 118.600 0.142 0.000 2.409 250 c HA -0.158 4.413 4.570 0.002 0.000 0.284 250 c C 1.736 175.924 174.090 0.164 0.000 1.354 250 c CA 0.765 57.189 56.329 0.159 0.000 1.787 250 c CB -0.737 41.821 42.510 0.080 0.000 1.900 250 c HN 0.687 nan 8.230 nan 0.000 0.520 251 D N 0.116 120.592 120.400 0.127 0.000 2.328 251 D HA -0.020 4.620 4.640 0.002 0.000 0.226 251 D C 0.464 176.816 176.300 0.086 0.000 1.066 251 D CA 0.154 54.209 54.000 0.092 0.000 0.861 251 D CB -0.641 40.197 40.800 0.063 0.000 0.912 251 D HN 0.362 nan 8.370 nan 0.000 0.521 252 E N 0.895 121.166 120.200 0.119 0.000 2.437 252 E HA -0.020 4.331 4.350 0.002 0.000 0.263 252 E C -0.438 176.166 176.600 0.007 0.000 1.030 252 E CA 0.376 56.804 56.400 0.047 0.000 0.934 252 E CB 0.616 30.316 29.700 -0.001 0.000 0.943 252 E HN 0.163 nan 8.360 nan 0.000 0.444 253 D N 3.250 123.637 120.400 -0.022 0.000 2.499 253 D HA 0.172 4.813 4.640 0.002 0.000 0.225 253 D C -0.333 175.928 176.300 -0.065 0.000 1.124 253 D CA -0.348 53.638 54.000 -0.025 0.000 0.938 253 D CB -0.252 40.538 40.800 -0.016 0.000 1.014 253 D HN 0.224 nan 8.370 nan 0.000 0.517 254 L N 3.936 125.109 121.223 -0.084 0.000 2.461 254 L HA 0.256 4.597 4.340 0.002 0.000 0.272 254 L C -1.414 175.416 176.870 -0.067 0.000 1.197 254 L CA -1.380 53.383 54.840 -0.129 0.000 0.836 254 L CB 0.233 42.225 42.059 -0.112 0.000 1.105 254 L HN 0.291 nan 8.230 nan 0.000 0.477 255 P HA 0.060 nan 4.420 nan 0.000 0.272 255 P C -0.542 176.828 177.300 0.116 0.000 1.230 255 P CA -0.486 62.579 63.100 -0.059 0.000 0.788 255 P CB 0.799 32.382 31.700 -0.195 0.000 0.949 256 S N 1.272 117.037 115.700 0.108 0.000 2.596 256 S HA 0.361 4.832 4.470 0.002 0.000 0.260 256 S C -0.470 174.313 174.600 0.304 0.000 1.336 256 S CA -0.397 57.903 58.200 0.166 0.000 0.993 256 S CB 0.109 63.355 63.200 0.077 0.000 0.923 256 S HN 0.455 nan 8.310 nan 0.000 0.567 257 F N 0.714 120.743 119.950 0.133 0.000 2.507 257 F HA 0.612 5.139 4.527 0.001 0.000 0.328 257 F C -0.528 175.359 175.800 0.144 0.000 1.136 257 F CA -0.337 57.749 58.000 0.143 0.000 0.930 257 F CB 1.636 40.631 39.000 -0.009 0.000 1.166 257 F HN 0.675 nan 8.300 nan 0.000 0.436 258 S N 5.949 121.344 115.700 -0.507 0.000 2.568 258 S HA 0.831 5.302 4.470 0.002 0.000 0.302 258 S C -1.189 173.182 174.600 -0.381 0.000 1.082 258 S CA -0.497 57.498 58.200 -0.342 0.000 1.009 258 S CB 1.539 64.597 63.200 -0.237 0.000 1.069 258 S HN 0.577 nan 8.310 nan 0.000 0.500 259 F N -1.454 118.341 119.950 -0.258 0.000 2.662 259 F HA 0.859 5.387 4.527 0.002 0.000 0.312 259 F C -0.102 175.621 175.800 -0.129 0.000 1.113 259 F CA -1.275 56.638 58.000 -0.146 0.000 0.951 259 F CB 0.796 39.827 39.000 0.053 0.000 1.344 259 F HN 0.614 nan 8.300 nan 0.000 0.462 260 G N 0.989 109.845 108.800 0.093 0.000 2.335 260 G HA2 0.538 4.499 3.960 0.002 0.000 0.314 260 G HA3 0.538 4.499 3.960 0.002 0.000 0.314 260 G C -1.594 173.334 174.900 0.046 0.000 1.129 260 G CA -0.794 44.294 45.100 -0.020 0.000 0.912 260 G HN 0.637 nan 8.290 nan 0.000 0.443 261 V N 3.913 123.779 119.914 -0.081 0.000 2.288 261 V HA 0.599 4.720 4.120 0.002 0.000 0.266 261 V C 1.280 177.382 176.094 0.012 0.000 1.048 261 V CA 0.830 63.117 62.300 -0.022 0.000 0.842 261 V CB -0.167 31.568 31.823 -0.147 0.000 1.064 261 V HN 1.445 nan 8.190 nan 0.000 0.472 262 G N 5.598 114.435 108.800 0.063 0.000 2.574 262 G HA2 -0.304 3.657 3.960 0.002 0.000 0.301 262 G HA3 -0.304 3.657 3.960 0.002 0.000 0.301 262 G C 0.880 175.791 174.900 0.019 0.000 1.166 262 G CA 0.525 45.656 45.100 0.051 0.000 0.971 262 G HN 0.708 nan 8.290 nan 0.000 0.542 263 S N 0.852 116.553 115.700 0.001 0.000 2.554 263 S HA 0.532 5.003 4.470 0.002 0.000 0.226 263 S C 0.570 175.142 174.600 -0.045 0.000 0.980 263 S CA 0.694 58.883 58.200 -0.019 0.000 0.939 263 S CB 0.517 63.710 63.200 -0.013 0.000 0.832 263 S HN 0.727 nan 8.310 nan 0.000 0.486 264 S N 1.983 117.647 115.700 -0.060 0.000 2.585 264 S HA 0.450 4.921 4.470 0.002 0.000 0.277 264 S C 0.118 174.623 174.600 -0.158 0.000 1.241 264 S CA -0.426 57.718 58.200 -0.094 0.000 1.041 264 S CB 1.356 64.503 63.200 -0.088 0.000 0.987 264 S HN 0.185 nan 8.310 nan 0.000 0.512 265 T N 3.305 117.753 114.554 -0.176 0.000 2.795 265 T HA 0.465 4.815 4.350 0.002 0.000 0.282 265 T C -0.397 174.100 174.700 -0.338 0.000 0.980 265 T CA -0.419 61.528 62.100 -0.255 0.000 1.012 265 T CB 0.321 69.075 68.868 -0.190 0.000 0.936 265 T HN 0.298 nan 8.240 nan 0.000 0.457 266 I N 3.142 123.360 120.570 -0.588 0.000 2.378 266 I HA 0.346 4.517 4.170 0.002 0.000 0.291 266 I C 0.295 176.105 176.117 -0.511 0.000 0.992 266 I CA -0.495 60.443 61.300 -0.602 0.000 1.154 266 I CB 1.733 39.130 38.000 -1.006 0.000 1.315 266 I HN 0.569 nan 8.210 nan 0.000 0.448 267 T N 7.218 121.632 114.554 -0.234 0.000 2.786 267 T HA 0.566 4.917 4.350 0.002 0.000 0.283 267 T C 0.207 174.917 174.700 0.017 0.000 0.992 267 T CA -0.332 61.706 62.100 -0.102 0.000 0.954 267 T CB 1.169 69.991 68.868 -0.076 0.000 0.934 267 T HN 0.234 nan 8.240 nan 0.000 0.440 268 I N 6.063 126.704 120.570 0.120 0.000 2.291 268 I HA 0.252 4.422 4.170 0.002 0.000 0.292 268 I C -2.109 174.082 176.117 0.123 0.000 1.064 268 I CA -2.325 59.075 61.300 0.166 0.000 1.269 268 I CB 0.806 38.963 38.000 0.261 0.000 1.418 268 I HN 0.282 nan 8.210 nan 0.000 0.485 269 P HA 0.041 nan 4.420 nan 0.000 0.269 269 P C 1.101 178.445 177.300 0.072 0.000 1.215 269 P CA -0.088 63.051 63.100 0.066 0.000 0.780 269 P CB 0.783 32.511 31.700 0.047 0.000 0.898 270 G N 1.589 110.430 108.800 0.069 0.000 2.469 270 G HA2 -0.280 3.680 3.960 0.002 0.000 0.220 270 G HA3 -0.280 3.680 3.960 0.002 0.000 0.220 270 G C 0.954 175.882 174.900 0.046 0.000 1.136 270 G CA 0.688 45.829 45.100 0.068 0.000 0.759 270 G HN 0.406 nan 8.290 nan 0.000 0.562 271 D N 0.491 120.911 120.400 0.033 0.000 2.158 271 D HA -0.086 4.555 4.640 0.002 0.000 0.197 271 D C 2.371 178.660 176.300 -0.020 0.000 0.995 271 D CA 0.570 54.579 54.000 0.014 0.000 0.846 271 D CB -0.255 40.553 40.800 0.013 0.000 0.941 271 D HN 0.327 nan 8.370 nan 0.000 0.456 272 L N -0.027 121.195 121.223 -0.003 0.000 2.599 272 L HA 0.058 4.399 4.340 0.002 0.000 0.230 272 L C 1.613 178.485 176.870 0.005 0.000 1.141 272 L CA 0.117 54.945 54.840 -0.019 0.000 0.877 272 L CB 0.055 42.136 42.059 0.037 0.000 1.009 272 L HN -0.001 nan 8.230 nan 0.000 0.447 273 L N -0.897 120.340 121.223 0.023 0.000 2.640 273 L HA 0.132 4.473 4.340 0.002 0.000 0.230 273 L C 0.631 177.590 176.870 0.150 0.000 1.123 273 L CA -0.082 54.769 54.840 0.018 0.000 0.900 273 L CB -0.021 42.002 42.059 -0.059 0.000 1.146 273 L HN 0.146 nan 8.230 nan 0.000 0.484 274 N N 0.963 119.761 118.700 0.162 0.000 2.527 274 N HA 0.089 4.830 4.740 0.002 0.000 0.236 274 N C 0.568 176.172 175.510 0.157 0.000 0.999 274 N CA -0.137 53.090 53.050 0.295 0.000 0.935 274 N CB 1.383 40.040 38.487 0.283 0.000 1.132 274 N HN 0.008 nan 8.380 nan 0.000 0.511 275 L N 2.891 124.230 121.223 0.194 0.000 2.005 275 L HA 0.148 4.489 4.340 0.002 0.000 0.207 275 L C 0.624 177.570 176.870 0.127 0.000 1.072 275 L CA 1.414 56.349 54.840 0.158 0.000 0.744 275 L CB -0.193 42.016 42.059 0.250 0.000 0.895 275 L HN 0.643 nan 8.230 nan 0.000 0.433 276 T N -1.892 112.735 114.554 0.122 0.000 3.128 276 T HA 0.296 4.647 4.350 0.002 0.000 0.363 276 T C -2.893 171.831 174.700 0.040 0.000 1.610 276 T CA -1.048 61.098 62.100 0.076 0.000 1.126 276 T CB 1.232 70.126 68.868 0.044 0.000 1.416 276 T HN -0.284 nan 8.240 nan 0.000 0.480 277 P HA 0.218 nan 4.420 nan 0.000 0.267 277 P C 1.241 178.528 177.300 -0.023 0.000 1.200 277 P CA -0.207 62.890 63.100 -0.005 0.000 0.772 277 P CB 0.413 32.115 31.700 0.004 0.000 0.855 278 L N 1.026 122.226 121.223 -0.038 0.000 2.127 278 L HA -0.116 4.225 4.340 0.002 0.000 0.211 278 L C 1.193 178.033 176.870 -0.049 0.000 1.089 278 L CA 1.676 56.488 54.840 -0.047 0.000 0.757 278 L CB -0.544 41.487 42.059 -0.047 0.000 0.899 278 L HN 0.596 nan 8.230 nan 0.000 0.434 279 E N -1.602 118.577 120.200 -0.035 0.000 2.429 279 E HA 0.188 4.539 4.350 0.002 0.000 0.280 279 E C -0.922 175.666 176.600 -0.020 0.000 1.068 279 E CA -0.946 55.435 56.400 -0.032 0.000 0.837 279 E CB 0.834 30.515 29.700 -0.031 0.000 1.357 279 E HN -0.124 nan 8.360 nan 0.000 0.455 280 E N 0.607 120.796 120.200 -0.018 0.000 2.765 280 E HA 0.189 4.540 4.350 0.002 0.000 0.256 280 E C 0.576 177.172 176.600 -0.008 0.000 0.935 280 E CA 2.124 58.517 56.400 -0.011 0.000 0.954 280 E CB -0.099 29.594 29.700 -0.012 0.000 0.908 280 E HN 0.993 nan 8.360 nan 0.000 0.500 281 G N 3.742 112.541 108.800 -0.002 0.000 2.368 281 G HA2 -0.273 3.688 3.960 0.002 0.000 0.290 281 G HA3 -0.273 3.688 3.960 0.002 0.000 0.290 281 G C 0.206 175.105 174.900 -0.001 0.000 1.098 281 G CA 0.057 45.157 45.100 0.000 0.000 1.073 281 G HN 0.998 nan 8.290 nan 0.000 0.511 282 T N -1.947 112.589 114.554 -0.031 0.000 0.543 282 T HA -0.192 4.159 4.350 0.002 0.000 0.774 282 T C 0.816 175.439 174.700 -0.129 0.000 0.992 282 T CA 0.840 62.892 62.100 -0.080 0.000 4.076 282 T CB -0.387 68.432 68.868 -0.081 0.000 2.302 282 T HN 1.344 nan 8.240 nan 0.000 0.398 283 c N 3.343 121.774 118.600 -0.282 0.000 2.667 283 c HA 0.779 5.350 4.570 0.002 0.000 0.323 283 c C -0.025 173.716 174.090 -0.581 0.000 1.214 283 c CA -0.994 55.141 56.329 -0.324 0.000 1.721 283 c CB 1.388 43.762 42.510 -0.227 0.000 2.275 283 c HN 0.862 nan 8.230 nan 0.000 0.491 284 F N 1.409 121.103 119.950 -0.427 0.000 2.420 284 F HA 0.585 5.113 4.527 0.002 0.000 0.342 284 F C 0.695 176.402 175.800 -0.155 0.000 1.113 284 F CA 0.042 57.842 58.000 -0.334 0.000 1.059 284 F CB 0.803 39.697 39.000 -0.177 0.000 1.128 284 F HN 0.709 nan 8.300 nan 0.000 0.475 285 G N 3.093 111.621 108.800 -0.453 0.000 2.442 285 G HA2 0.347 4.308 3.960 0.002 0.000 0.249 285 G HA3 0.347 4.308 3.960 0.002 0.000 0.249 285 G C 0.866 175.792 174.900 0.043 0.000 1.263 285 G CA -0.188 45.021 45.100 0.181 0.000 0.846 285 G HN 1.061 nan 8.290 nan 0.000 0.555 286 G N 0.911 109.793 108.800 0.138 0.000 2.471 286 G HA2 -0.008 3.953 3.960 0.002 0.000 0.219 286 G HA3 -0.008 3.953 3.960 0.002 0.000 0.219 286 G C 0.697 175.573 174.900 -0.039 0.000 1.125 286 G CA 0.061 45.208 45.100 0.079 0.000 0.775 286 G HN 0.511 nan 8.290 nan 0.000 0.548 287 L N 0.867 122.008 121.223 -0.137 0.000 2.272 287 L HA 0.506 4.847 4.340 0.002 0.000 0.289 287 L C -0.763 176.050 176.870 -0.094 0.000 1.032 287 L CA -0.671 53.997 54.840 -0.286 0.000 0.810 287 L CB 1.313 42.945 42.059 -0.712 0.000 1.205 287 L HN 0.035 nan 8.230 nan 0.000 0.422 288 Q N 2.460 122.202 119.800 -0.097 0.000 2.687 288 Q HA 0.382 4.722 4.340 0.002 0.000 0.305 288 Q C -0.908 175.072 176.000 -0.033 0.000 1.006 288 Q CA -0.615 55.175 55.803 -0.020 0.000 0.763 288 Q CB 1.970 30.709 28.738 0.002 0.000 1.506 288 Q HN 0.655 nan 8.270 nan 0.000 0.459 295 S N 1.927 117.624 115.700 -0.004 0.000 2.382 295 S HA 0.048 4.519 4.470 0.002 0.000 0.228 295 S C 2.009 176.615 174.600 0.010 0.000 1.027 295 S CA 1.425 59.624 58.200 -0.001 0.000 0.991 295 S CB -1.351 61.845 63.200 -0.007 0.000 0.823 295 S HN 0.925 nan 8.310 nan 0.000 0.469 296 G N 1.787 110.601 108.800 0.022 0.000 2.509 296 G HA2 0.101 4.062 3.960 0.002 0.000 0.218 296 G HA3 0.101 4.062 3.960 0.002 0.000 0.218 296 G C 1.345 176.266 174.900 0.035 0.000 1.124 296 G CA 0.873 45.992 45.100 0.032 0.000 0.776 296 G HN 0.799 nan 8.290 nan 0.000 0.547 297 I N -4.213 116.375 120.570 0.030 0.000 4.288 297 I HA 0.454 4.625 4.170 0.002 0.000 0.331 297 I C 1.592 177.727 176.117 0.030 0.000 1.322 297 I CA 0.270 61.591 61.300 0.036 0.000 1.149 297 I CB 0.347 38.369 38.000 0.036 0.000 1.112 297 I HN 0.087 nan 8.210 nan 0.000 0.403 298 G N 2.717 111.528 108.800 0.019 0.000 2.153 298 G HA2 -0.293 3.668 3.960 0.002 0.000 0.252 298 G HA3 -0.293 3.668 3.960 0.002 0.000 0.252 298 G C -0.113 174.793 174.900 0.011 0.000 0.994 298 G CA 0.734 45.845 45.100 0.018 0.000 0.698 298 G HN 0.575 nan 8.290 nan 0.000 0.521 299 I N -0.780 119.787 120.570 -0.006 0.000 2.841 299 I HA 0.407 4.578 4.170 0.002 0.000 0.298 299 I C -1.203 174.890 176.117 -0.039 0.000 1.304 299 I CA -1.262 60.025 61.300 -0.021 0.000 1.019 299 I CB 1.441 39.414 38.000 -0.045 0.000 1.282 299 I HN -0.023 nan 8.210 nan 0.000 0.432 300 N N 7.279 125.952 118.700 -0.045 0.000 2.529 300 N HA 0.507 5.248 4.740 0.002 0.000 0.278 300 N C -1.057 174.432 175.510 -0.035 0.000 1.146 300 N CA 0.114 53.115 53.050 -0.082 0.000 0.980 300 N CB 1.532 39.953 38.487 -0.110 0.000 1.124 300 N HN 0.416 nan 8.380 nan 0.000 0.458 301 I N 1.996 122.519 120.570 -0.078 0.000 2.468 301 I HA 0.239 4.410 4.170 0.002 0.000 0.285 301 I C -0.715 175.405 176.117 0.006 0.000 1.039 301 I CA -0.628 60.697 61.300 0.040 0.000 1.074 301 I CB 1.027 39.049 38.000 0.036 0.000 1.228 301 I HN 0.238 nan 8.210 nan 0.000 0.436 302 F N 5.036 125.063 119.950 0.128 0.000 2.515 302 F HA 0.371 4.899 4.527 0.001 0.000 0.353 302 F C 1.234 177.172 175.800 0.228 0.000 1.213 302 F CA -0.204 57.908 58.000 0.187 0.000 1.194 302 F CB 0.416 39.647 39.000 0.385 0.000 1.488 302 F HN 0.460 nan 8.300 nan 0.000 0.619 303 G N 1.209 110.149 108.800 0.235 0.000 2.509 303 G HA2 0.032 3.993 3.960 0.002 0.000 0.269 303 G HA3 0.032 3.993 3.960 0.002 0.000 0.269 303 G C 0.727 175.759 174.900 0.220 0.000 1.416 303 G CA -0.385 44.846 45.100 0.218 0.000 1.052 303 G HN 0.350 nan 8.290 nan 0.000 0.542 304 D N -0.977 119.539 120.400 0.193 0.000 2.149 304 D HA -0.136 4.504 4.640 0.002 0.000 0.198 304 D C 2.695 179.100 176.300 0.175 0.000 0.990 304 D CA 0.712 54.818 54.000 0.176 0.000 0.839 304 D CB -0.395 40.563 40.800 0.264 0.000 0.948 304 D HN 0.046 nan 8.370 nan 0.000 0.460 305 V N 1.389 121.403 119.914 0.166 0.000 2.324 305 V HA -0.296 3.825 4.120 0.002 0.000 0.250 305 V C 2.489 178.684 176.094 0.167 0.000 1.060 305 V CA 2.083 64.465 62.300 0.137 0.000 1.042 305 V CB -0.688 31.178 31.823 0.071 0.000 0.650 305 V HN 0.235 nan 8.190 nan 0.000 0.450 306 A N -0.719 122.234 122.820 0.222 0.000 1.898 306 A HA -0.033 4.288 4.320 0.002 0.000 0.214 306 A C 2.145 180.025 177.584 0.493 0.000 1.183 306 A CA 1.270 53.541 52.037 0.390 0.000 0.622 306 A CB -0.428 18.864 19.000 0.486 0.000 0.824 306 A HN 0.495 nan 8.150 nan 0.000 0.444 307 L N -0.527 120.922 121.223 0.376 0.000 2.079 307 L HA -0.198 4.143 4.340 0.002 0.000 0.210 307 L C 2.407 179.348 176.870 0.119 0.000 1.081 307 L CA 1.562 56.532 54.840 0.216 0.000 0.752 307 L CB -0.467 41.642 42.059 0.082 0.000 0.896 307 L HN 0.324 nan 8.230 nan 0.000 0.433 308 K N 0.157 120.620 120.400 0.105 0.000 2.281 308 K HA -0.147 4.174 4.320 0.002 0.000 0.203 308 K C 1.917 178.575 176.600 0.097 0.000 1.046 308 K CA 1.144 57.471 56.287 0.066 0.000 0.938 308 K CB -0.152 32.415 32.500 0.112 0.000 0.737 308 K HN 0.327 nan 8.250 nan 0.000 0.458 309 A N 0.319 123.242 122.820 0.172 0.000 2.238 309 A HA 0.303 4.624 4.320 0.002 0.000 0.208 309 A C 0.542 178.205 177.584 0.132 0.000 1.177 309 A CA 0.656 52.788 52.037 0.157 0.000 0.804 309 A CB 0.101 19.226 19.000 0.209 0.000 0.823 309 A HN 0.240 nan 8.150 nan 0.000 0.482 310 A N -1.406 121.488 122.820 0.122 0.000 2.602 310 A HA 0.622 4.943 4.320 0.002 0.000 0.290 310 A C -1.301 176.248 177.584 -0.057 0.000 1.114 310 A CA -0.585 51.501 52.037 0.082 0.000 0.683 310 A CB 0.515 19.683 19.000 0.281 0.000 1.281 310 A HN 0.699 nan 8.150 nan 0.000 0.416 311 L N 1.215 122.370 121.223 -0.113 0.000 2.276 311 L HA 0.670 5.011 4.340 0.002 0.000 0.286 311 L C -0.983 175.690 176.870 -0.329 0.000 1.061 311 L CA -0.057 54.663 54.840 -0.200 0.000 0.807 311 L CB 1.187 43.138 42.059 -0.181 0.000 1.177 311 L HN 0.417 nan 8.230 nan 0.000 0.429 312 V N 6.021 125.672 119.914 -0.439 0.000 2.448 312 V HA 0.451 4.572 4.120 0.002 0.000 0.295 312 V C -0.387 175.292 176.094 -0.690 0.000 1.025 312 V CA -0.725 61.105 62.300 -0.783 0.000 0.859 312 V CB 1.762 32.977 31.823 -1.013 0.000 0.988 312 V HN 0.499 nan 8.190 nan 0.000 0.431 313 V N 5.566 125.019 119.914 -0.770 0.000 2.347 313 V HA 0.441 4.561 4.120 0.002 0.000 0.280 313 V C -0.616 175.023 176.094 -0.758 0.000 1.021 313 V CA -0.333 61.631 62.300 -0.561 0.000 0.847 313 V CB 1.058 32.710 31.823 -0.286 0.000 0.990 313 V HN 0.682 nan 8.190 nan 0.000 0.444 314 F N 3.052 122.416 119.950 -0.977 0.000 2.334 314 F HA 0.354 4.882 4.527 0.001 0.000 0.365 314 F C 0.527 176.022 175.800 -0.508 0.000 1.124 314 F CA -0.738 56.507 58.000 -1.259 0.000 1.166 314 F CB 0.744 38.313 39.000 -2.384 0.000 1.355 314 F HN 0.416 nan 8.300 nan 0.000 0.532 315 D N 3.895 124.361 120.400 0.110 0.000 2.456 315 D HA 0.097 4.738 4.640 0.002 0.000 0.219 315 D C 0.774 177.374 176.300 0.500 0.000 1.126 315 D CA -0.127 54.045 54.000 0.288 0.000 0.890 315 D CB 0.929 41.810 40.800 0.136 0.000 1.025 315 D HN 0.400 nan 8.370 nan 0.000 0.511 316 L N 3.728 125.272 121.223 0.536 0.000 2.240 316 L HA 0.210 4.551 4.340 0.002 0.000 0.211 316 L C 2.149 179.111 176.870 0.152 0.000 1.106 316 L CA 1.395 56.425 54.840 0.318 0.000 0.793 316 L CB -0.215 41.760 42.059 -0.140 0.000 0.927 316 L HN 0.551 nan 8.230 nan 0.000 0.446 317 G N -0.979 107.900 108.800 0.132 0.000 2.403 317 G HA2 -0.210 3.751 3.960 0.002 0.000 0.216 317 G HA3 -0.210 3.751 3.960 0.002 0.000 0.216 317 G C 1.295 176.233 174.900 0.062 0.000 1.154 317 G CA 0.515 45.657 45.100 0.070 0.000 0.784 317 G HN 0.422 nan 8.290 nan 0.000 0.538 318 N N 0.456 119.201 118.700 0.074 0.000 2.205 318 N HA 0.066 4.807 4.740 0.002 0.000 0.201 318 N C -0.130 175.430 175.510 0.083 0.000 1.128 318 N CA 0.053 53.124 53.050 0.036 0.000 0.867 318 N CB 0.548 39.006 38.487 -0.049 0.000 0.996 318 N HN 0.407 nan 8.380 nan 0.000 0.503 319 E N 1.150 121.454 120.200 0.174 0.000 2.210 319 E HA -0.254 4.097 4.350 0.002 0.000 0.201 319 E C -0.235 176.506 176.600 0.235 0.000 1.339 319 E CA 0.500 57.038 56.400 0.230 0.000 0.699 319 E CB -1.129 28.637 29.700 0.110 0.000 1.126 319 E HN 0.552 nan 8.360 nan 0.000 0.355 320 R N -0.369 120.304 120.500 0.288 0.000 2.836 320 R HA 0.758 5.099 4.340 0.002 0.000 0.269 320 R C -1.386 175.096 176.300 0.304 0.000 1.010 320 R CA -1.166 55.086 56.100 0.252 0.000 0.930 320 R CB 1.281 31.635 30.300 0.089 0.000 1.218 320 R HN 0.024 nan 8.270 nan 0.000 0.473 321 L N 0.774 122.133 121.223 0.227 0.000 2.381 321 L HA 0.692 5.033 4.340 0.002 0.000 0.274 321 L C -0.762 176.076 176.870 -0.053 0.000 0.988 321 L CA -0.047 54.749 54.840 -0.074 0.000 0.824 321 L CB 2.132 44.062 42.059 -0.217 0.000 1.263 321 L HN 0.912 nan 8.230 nan 0.000 0.410 322 G N 3.055 111.664 108.800 -0.319 0.000 2.420 322 G HA2 0.568 4.529 3.960 0.002 0.000 0.331 322 G HA3 0.568 4.529 3.960 0.002 0.000 0.331 322 G C -2.130 172.411 174.900 -0.598 0.000 1.168 322 G CA -0.365 44.400 45.100 -0.559 0.000 0.936 322 G HN 0.547 nan 8.290 nan 0.000 0.479 323 W N 0.537 121.558 121.300 -0.465 0.000 2.715 323 W HA 0.624 5.285 4.660 0.002 0.000 0.331 323 W C -0.072 176.266 176.519 -0.302 0.000 1.031 323 W CA -0.703 56.438 57.345 -0.339 0.000 1.237 323 W CB 2.361 31.659 29.460 -0.270 0.000 1.378 323 W HN 0.757 nan 8.180 nan 0.000 0.454 324 A N 2.747 125.527 122.820 -0.067 0.000 2.318 324 A HA 0.601 4.922 4.320 0.002 0.000 0.317 324 A C -0.547 177.017 177.584 -0.033 0.000 1.159 324 A CA -0.803 51.186 52.037 -0.080 0.000 0.799 324 A CB 1.307 20.234 19.000 -0.122 0.000 1.194 324 A HN 0.551 nan 8.150 nan 0.000 0.479 325 Q N 1.680 121.457 119.800 -0.038 0.000 2.286 325 Q HA 0.241 4.582 4.340 0.002 0.000 0.290 325 Q C -0.076 175.911 176.000 -0.023 0.000 1.049 325 Q CA 1.154 56.940 55.803 -0.027 0.000 0.923 325 Q CB 0.306 29.013 28.738 -0.052 0.000 1.183 325 Q HN 0.657 nan 8.270 nan 0.000 0.383 326 K N 0.000 120.398 120.400 -0.004 0.000 2.780 326 K HA 0.000 4.321 4.320 0.002 0.000 0.191 326 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 326 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543