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 1vze_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSQ LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK APEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 0.000 176.377 176.300 0.129 0.000 1.140 1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 L N 2.398 123.710 121.223 0.148 0.000 2.179 2 L HA -0.081 nan 4.340 nan 0.000 0.208 2 L C 0.249 177.310 176.870 0.318 0.000 1.096 2 L CA 2.075 57.042 54.840 0.212 0.000 0.779 2 L CB 0.322 42.486 42.059 0.177 0.000 0.922 2 L HN 0.603 8.911 8.230 0.130 0.000 0.443 3 E N -3.494 116.857 120.200 0.252 0.000 2.502 3 E HA -0.214 nan 4.350 nan 0.000 0.194 3 E C 1.192 177.998 176.600 0.344 0.000 1.062 3 E CA 0.732 57.322 56.400 0.316 0.000 0.867 3 E CB -0.276 29.525 29.700 0.169 0.000 0.888 3 E HN -0.108 8.362 8.360 0.183 0.000 0.510 4 Q N 1.700 121.646 119.800 0.243 0.000 2.062 4 Q HA -0.276 nan 4.340 nan 0.000 0.209 4 Q C -0.874 175.225 176.000 0.164 0.000 0.996 4 Q CA 4.646 60.556 55.803 0.178 0.000 0.859 4 Q CB -2.292 26.515 28.738 0.115 0.000 0.920 4 Q HN -0.592 7.750 8.270 0.211 0.054 0.415 5 P HA -0.433 nan 4.420 nan 0.000 0.230 5 P C 1.252 178.660 177.300 0.181 0.000 1.124 5 P CA 3.270 66.420 63.100 0.084 0.000 0.985 5 P CB -0.540 31.075 31.700 -0.142 0.000 0.774 6 Y N -3.149 117.291 120.300 0.234 0.000 2.181 6 Y HA -0.332 nan 4.550 nan 0.000 0.288 6 Y C 1.782 177.720 175.900 0.064 0.000 1.146 6 Y CA 3.744 61.937 58.100 0.156 0.000 1.164 6 Y CB 0.086 38.657 38.460 0.185 0.000 0.982 6 Y HN -0.369 8.175 8.280 0.590 0.091 0.515 7 L N -2.759 118.523 121.223 0.099 0.000 2.217 7 L HA -0.395 nan 4.340 nan 0.000 0.211 7 L C 2.329 179.147 176.870 -0.086 0.000 1.107 7 L CA 2.534 57.376 54.840 0.003 0.000 0.783 7 L CB -0.786 41.337 42.059 0.108 0.000 0.919 7 L HN -0.243 8.032 8.230 0.236 0.097 0.442 8 D N 0.090 120.451 120.400 -0.065 0.000 2.162 8 D HA -0.152 nan 4.640 nan 0.000 0.203 8 D C 2.651 178.859 176.300 -0.153 0.000 0.967 8 D CA 3.293 57.249 54.000 -0.073 0.000 0.840 8 D CB -0.176 40.612 40.800 -0.021 0.000 0.972 8 D HN -0.202 8.124 8.370 -0.015 0.035 0.482 9 L N 0.343 121.419 121.223 -0.245 0.000 2.007 9 L HA -0.118 nan 4.340 nan 0.000 0.205 9 L C 1.341 177.977 176.870 -0.391 0.000 1.073 9 L CA 3.259 57.841 54.840 -0.429 0.000 0.744 9 L CB -0.761 40.964 42.059 -0.557 0.000 0.898 9 L HN -0.326 7.780 8.230 -0.208 0.000 0.435 10 A N -1.105 121.458 122.820 -0.428 0.000 1.940 10 A HA -0.524 nan 4.320 nan 0.000 0.221 10 A C 1.815 179.280 177.584 -0.200 0.000 1.190 10 A CA 3.388 55.237 52.037 -0.314 0.000 0.647 10 A CB -0.968 17.848 19.000 -0.308 0.000 0.821 10 A HN -0.078 7.736 8.150 -0.560 0.000 0.457 11 K N -2.675 117.627 120.400 -0.162 0.000 2.009 11 K HA -0.422 nan 4.320 nan 0.000 0.210 11 K C 2.462 178.982 176.600 -0.133 0.000 1.049 11 K CA 3.272 59.488 56.287 -0.118 0.000 0.929 11 K CB -0.318 32.134 32.500 -0.080 0.000 0.714 11 K HN -0.251 7.792 8.250 -0.163 0.109 0.440 12 K N -0.762 119.544 120.400 -0.157 0.000 2.015 12 K HA -0.391 nan 4.320 nan 0.000 0.216 12 K C 2.437 178.941 176.600 -0.160 0.000 1.052 12 K CA 3.524 59.719 56.287 -0.153 0.000 0.937 12 K CB -0.077 32.294 32.500 -0.215 0.000 0.719 12 K HN -0.503 7.559 8.250 -0.181 0.079 0.446 13 V N -1.741 118.055 119.914 -0.198 0.000 2.307 13 V HA -0.277 nan 4.120 nan 0.000 0.245 13 V C 2.650 178.615 176.094 -0.215 0.000 1.045 13 V CA 4.071 66.262 62.300 -0.181 0.000 1.024 13 V CB -0.533 31.182 31.823 -0.181 0.000 0.651 13 V HN -0.348 7.700 8.190 -0.228 0.005 0.449 14 L N -5.608 115.477 121.223 -0.230 0.000 2.551 14 L HA -0.236 nan 4.340 nan 0.000 0.228 14 L C 0.463 177.149 176.870 -0.307 0.000 1.153 14 L CA 2.797 57.431 54.840 -0.343 0.000 0.851 14 L CB -0.879 41.042 42.059 -0.230 0.000 0.959 14 L HN -0.531 7.588 8.230 -0.186 0.000 0.451 15 D N 0.717 121.001 120.400 -0.194 0.000 2.628 15 D HA -0.008 nan 4.640 nan 0.000 0.258 15 D C 1.575 177.818 176.300 -0.094 0.000 1.165 15 D CA 2.032 55.955 54.000 -0.129 0.000 0.991 15 D CB 0.879 41.625 40.800 -0.090 0.000 1.104 15 D HN -0.385 7.841 8.370 -0.172 0.041 0.438 16 E N -1.742 118.419 120.200 -0.065 0.000 2.418 16 E HA -0.010 nan 4.350 nan 0.000 0.197 16 E C 0.607 177.225 176.600 0.029 0.000 1.026 16 E CA 0.227 56.623 56.400 -0.006 0.000 0.862 16 E CB 0.145 29.849 29.700 0.007 0.000 0.799 16 E HN -0.152 8.160 8.360 -0.080 0.000 0.518 17 G N -1.667 107.109 108.800 -0.040 0.000 2.406 17 G HA2 -0.058 nan 3.960 nan 0.000 0.251 17 G HA3 -0.058 nan 3.960 nan 0.000 0.251 17 G C -1.190 173.836 174.900 0.210 0.000 1.271 17 G CA -0.341 44.759 45.100 -0.001 0.000 0.859 17 G HN -0.774 7.308 8.290 -0.108 0.144 0.540 18 H N 3.087 122.287 119.070 0.216 0.000 2.519 18 H HA 0.261 nan 4.556 nan 0.000 0.316 18 H C -0.547 174.955 175.328 0.291 0.000 1.065 18 H CA -2.885 53.315 56.048 0.253 0.000 1.264 18 H CB 0.797 30.643 29.762 0.140 0.000 1.413 18 H HN -0.426 7.800 8.280 -0.089 0.000 0.465 19 F N 4.447 124.534 119.950 0.230 0.000 2.637 19 F HA -0.308 nan 4.527 nan 0.000 0.372 19 F C -0.382 175.377 175.800 -0.067 0.000 1.107 19 F CA 1.668 59.578 58.000 -0.150 0.000 1.325 19 F CB 0.596 39.482 39.000 -0.190 0.000 1.016 19 F HN 0.473 9.137 8.300 0.608 0.000 0.593 20 K N 6.349 126.701 120.400 -0.081 0.000 2.601 20 K HA 0.362 nan 4.320 nan 0.000 0.249 20 K C -2.526 174.052 176.600 -0.037 0.000 0.966 20 K CA -3.290 53.038 56.287 0.068 0.000 0.827 20 K CB 2.766 35.237 32.500 -0.049 0.000 1.178 20 K HN 0.087 7.848 8.250 -0.603 0.127 0.437 21 P HA -0.263 nan 4.420 nan 0.000 0.273 21 P C -1.467 175.815 177.300 -0.029 0.000 1.193 21 P CA 0.620 63.808 63.100 0.148 0.000 0.777 21 P CB 0.311 32.104 31.700 0.155 0.000 0.803 22 D N -0.161 120.210 120.400 -0.049 0.000 2.609 22 D HA 0.062 nan 4.640 nan 0.000 0.239 22 D C -0.329 175.765 176.300 -0.343 0.000 1.229 22 D CA -1.950 51.955 54.000 -0.158 0.000 0.808 22 D CB 2.972 43.681 40.800 -0.151 0.000 1.448 22 D HN -0.089 8.304 8.370 0.039 0.000 0.433 23 R N 0.918 121.269 120.500 -0.249 0.000 2.171 23 R HA -0.283 nan 4.340 nan 0.000 0.232 23 R C 0.216 176.343 176.300 -0.288 0.000 1.116 23 R CA 2.376 58.336 56.100 -0.233 0.000 0.901 23 R CB -0.048 30.207 30.300 -0.074 0.000 0.850 23 R HN 0.424 8.595 8.270 -0.165 0.000 0.431 24 T N -2.616 111.866 114.554 -0.120 0.000 3.005 24 T HA 0.231 nan 4.350 nan 0.000 0.323 24 T C -0.320 174.374 174.700 -0.011 0.000 1.131 24 T CA -1.965 60.095 62.100 -0.067 0.000 0.977 24 T CB -1.378 67.475 68.868 -0.026 0.000 1.055 24 T HN -0.195 8.073 8.240 -0.034 -0.049 0.562 25 H N 5.710 124.790 119.070 0.018 0.000 5.525 25 H HA -0.384 nan 4.556 nan 0.000 0.134 25 H C -0.624 174.717 175.328 0.020 0.000 0.400 25 H CA 1.122 57.184 56.048 0.024 0.000 1.270 25 H CB -2.149 27.631 29.762 0.030 0.000 1.399 25 H HN 0.101 8.294 8.280 -0.096 0.029 1.025 26 T N -0.438 114.177 114.554 0.100 0.000 3.011 26 T HA 0.088 nan 4.350 nan 0.000 0.303 26 T C -0.415 174.285 174.700 -0.001 0.000 0.997 26 T CA -1.522 60.612 62.100 0.055 0.000 1.007 26 T CB 1.656 70.532 68.868 0.014 0.000 1.017 26 T HN -0.304 7.932 8.240 0.073 0.048 0.443 27 G N 3.216 111.947 108.800 -0.115 0.000 2.664 27 G HA2 0.101 nan 3.960 nan 0.000 0.242 27 G HA3 0.101 nan 3.960 nan 0.000 0.242 27 G C -1.009 173.510 174.900 -0.635 0.000 1.225 27 G CA 0.230 45.027 45.100 -0.505 0.000 0.849 27 G HN 0.009 8.278 8.290 -0.034 0.000 0.581 28 T N -3.689 110.339 114.554 -0.876 0.000 2.858 28 T HA 0.831 nan 4.350 nan 0.000 0.285 28 T C -1.075 173.090 174.700 -0.893 0.000 1.052 28 T CA -2.204 59.460 62.100 -0.727 0.000 1.009 28 T CB 3.283 71.751 68.868 -0.667 0.000 1.241 28 T HN -0.070 7.578 8.240 -0.986 0.000 0.542 29 Y N 0.145 120.229 120.300 -0.359 0.000 2.346 29 Y HA 0.355 nan 4.550 nan 0.000 0.332 29 Y C -1.932 173.849 175.900 -0.199 0.000 0.985 29 Y CA -1.705 56.257 58.100 -0.230 0.000 1.112 29 Y CB 3.328 41.694 38.460 -0.157 0.000 1.170 29 Y HN 0.580 8.719 8.280 -0.235 0.000 0.447 30 S N 2.831 118.495 115.700 -0.060 0.000 2.526 30 S HA 0.820 nan 4.470 nan 0.000 0.293 30 S C -1.614 172.797 174.600 -0.315 0.000 1.092 30 S CA -1.440 56.671 58.200 -0.147 0.000 0.980 30 S CB 1.960 65.067 63.200 -0.155 0.000 1.048 30 S HN 0.450 8.735 8.310 -0.041 0.000 0.483 31 I N -4.183 116.288 120.570 -0.164 0.000 2.957 31 I HA 0.593 nan 4.170 nan 0.000 0.310 31 I C -2.338 173.850 176.117 0.118 0.000 1.063 31 I CA -1.686 59.544 61.300 -0.117 0.000 1.033 31 I CB 3.592 41.534 38.000 -0.097 0.000 1.230 31 I HN 0.077 8.240 8.210 -0.078 0.000 0.447 32 F N 3.449 123.398 119.950 -0.002 0.000 2.556 32 F HA 0.278 nan 4.527 nan 0.000 0.314 32 F C -0.235 175.621 175.800 0.094 0.000 1.106 32 F CA -1.128 56.906 58.000 0.057 0.000 0.911 32 F CB 2.424 41.470 39.000 0.077 0.000 1.190 32 F HN 0.003 8.448 8.300 0.241 0.000 0.448 33 G N 8.159 116.696 108.800 -0.438 0.000 3.450 33 G HA2 -0.323 nan 3.960 nan 0.000 0.668 33 G HA3 -0.323 nan 3.960 nan 0.000 0.668 33 G C -1.960 172.938 174.900 -0.004 0.000 0.941 33 G CA 0.139 45.047 45.100 -0.320 0.000 0.766 33 G HN 0.183 8.173 8.290 -0.500 0.000 0.451 34 H N 2.104 121.155 119.070 -0.031 0.000 3.139 34 H HA 0.077 nan 4.556 nan 0.000 0.325 34 H C -2.917 172.513 175.328 0.171 0.000 1.146 34 H CA -0.008 56.074 56.048 0.056 0.000 1.351 34 H CB 3.481 33.260 29.762 0.029 0.000 2.005 34 H HN -0.151 8.141 8.280 0.021 0.000 0.517 35 Q N 5.746 125.326 119.800 -0.367 0.000 2.421 35 Q HA 0.826 nan 4.340 nan 0.000 0.280 35 Q C -2.013 173.870 176.000 -0.194 0.000 1.085 35 Q CA -1.947 53.759 55.803 -0.161 0.000 0.807 35 Q CB 3.640 32.256 28.738 -0.202 0.000 1.405 35 Q HN 0.259 7.964 8.270 -0.942 0.000 0.419 36 M N -0.049 119.493 119.600 -0.096 0.000 2.471 36 M HA 0.481 nan 4.480 nan 0.000 0.284 36 M C -2.730 173.354 176.300 -0.361 0.000 1.203 36 M CA -0.435 54.757 55.300 -0.181 0.000 0.915 36 M CB 4.480 37.039 32.600 -0.069 0.000 1.734 36 M HN 0.241 8.473 8.290 -0.097 0.000 0.485 37 R N -1.331 118.880 120.500 -0.482 0.000 2.795 37 R HA 0.932 nan 4.340 nan 0.000 0.275 37 R C -1.697 174.231 176.300 -0.619 0.000 0.981 37 R CA -1.057 54.745 56.100 -0.497 0.000 0.917 37 R CB 3.604 33.746 30.300 -0.263 0.000 1.202 37 R HN 0.203 8.213 8.270 -0.433 0.000 0.469 38 F N 0.133 120.097 119.950 0.023 0.000 2.518 38 F HA 0.186 nan 4.527 nan 0.000 0.323 38 F C -1.454 174.403 175.800 0.095 0.000 1.129 38 F CA -1.011 57.047 58.000 0.098 0.000 0.920 38 F CB 2.963 42.075 39.000 0.186 0.000 1.160 38 F HN 0.771 9.082 8.300 0.018 0.000 0.440 39 D N 4.798 125.321 120.400 0.205 0.000 2.422 39 D HA 0.166 nan 4.640 nan 0.000 0.227 39 D C 0.788 177.191 176.300 0.172 0.000 1.190 39 D CA -1.445 52.645 54.000 0.150 0.000 0.905 39 D CB -0.445 40.413 40.800 0.095 0.000 1.034 39 D HN 0.405 8.885 8.370 0.184 0.000 0.507 40 L N 3.422 124.755 121.223 0.183 0.000 2.784 40 L HA -0.229 nan 4.340 nan 0.000 0.247 40 L C 0.083 177.043 176.870 0.151 0.000 1.162 40 L CA 0.932 55.885 54.840 0.189 0.000 0.881 40 L CB -2.078 40.086 42.059 0.176 0.000 1.032 40 L HN 0.149 8.486 8.230 0.178 0.000 0.446 41 S N -1.666 114.105 115.700 0.118 0.000 2.470 41 S HA -0.082 nan 4.470 nan 0.000 0.222 41 S C 1.598 176.262 174.600 0.106 0.000 1.024 41 S CA 1.786 60.047 58.200 0.101 0.000 0.931 41 S CB 0.295 63.541 63.200 0.077 0.000 0.791 41 S HN -0.117 8.350 8.310 0.115 -0.088 0.513 42 K N 1.068 121.534 120.400 0.110 0.000 2.365 42 K HA -0.048 nan 4.320 nan 0.000 0.199 42 K C -0.369 176.297 176.600 0.109 0.000 1.045 42 K CA -0.631 55.717 56.287 0.101 0.000 0.962 42 K CB 0.254 32.814 32.500 0.100 0.000 0.759 42 K HN -0.489 7.829 8.250 0.115 0.000 0.469 43 G N -4.546 104.337 108.800 0.138 0.000 2.362 43 G HA2 -0.093 nan 3.960 nan 0.000 0.288 43 G HA3 -0.093 nan 3.960 nan 0.000 0.288 43 G C -2.209 172.803 174.900 0.186 0.000 1.305 43 G CA -0.513 44.677 45.100 0.150 0.000 0.910 43 G HN -0.994 7.352 8.290 0.156 0.037 0.518 44 F N 0.909 120.854 119.950 -0.009 0.000 2.421 44 F HA 0.492 nan 4.527 nan 0.000 0.337 44 F C -1.395 174.337 175.800 -0.113 0.000 1.105 44 F CA -3.270 54.694 58.000 -0.060 0.000 1.049 44 F CB 2.446 41.325 39.000 -0.202 0.000 1.139 44 F HN 0.007 8.424 8.300 0.195 0.000 0.479 45 P HA 0.037 nan 4.420 nan 0.000 0.249 45 P C -1.874 175.074 177.300 -0.587 0.000 1.686 45 P CA 0.078 62.772 63.100 -0.677 0.000 0.873 45 P CB -1.303 29.867 31.700 -0.884 0.000 1.828 46 L N -0.019 120.983 121.223 -0.368 0.000 2.387 46 L HA 0.221 nan 4.340 nan 0.000 0.266 46 L C -1.532 175.233 176.870 -0.176 0.000 1.059 46 L CA -1.611 53.062 54.840 -0.278 0.000 0.801 46 L CB 2.696 44.554 42.059 -0.335 0.000 1.223 46 L HN -0.348 7.680 8.230 -0.242 0.057 0.456 47 L N -0.778 120.378 121.223 -0.112 0.000 2.289 47 L HA 0.272 nan 4.340 nan 0.000 0.285 47 L C 0.534 177.504 176.870 0.167 0.000 1.049 47 L CA -0.643 54.181 54.840 -0.025 0.000 0.804 47 L CB 0.703 42.664 42.059 -0.163 0.000 1.195 47 L HN 0.332 8.486 8.230 -0.128 0.000 0.428 48 T N -0.109 114.555 114.554 0.182 0.000 3.051 48 T HA 0.017 nan 4.350 nan 0.000 0.255 48 T C 1.624 176.472 174.700 0.246 0.000 1.085 48 T CA 2.508 64.724 62.100 0.194 0.000 1.109 48 T CB -0.163 68.794 68.868 0.147 0.000 0.921 48 T HN 0.648 9.298 8.240 0.141 -0.326 0.488 49 T N -1.214 113.481 114.554 0.236 0.000 3.308 49 T HA -0.056 nan 4.350 nan 0.000 0.255 49 T C -0.579 174.207 174.700 0.143 0.000 1.162 49 T CA 0.709 62.948 62.100 0.232 0.000 1.031 49 T CB -1.160 67.776 68.868 0.112 0.000 0.973 49 T HN 0.095 8.779 8.240 0.163 -0.346 0.544 50 K N -0.585 119.885 120.400 0.116 0.000 2.600 50 K HA 0.047 nan 4.320 nan 0.000 0.262 50 K C -1.951 174.681 176.600 0.054 0.000 0.935 50 K CA -0.191 56.139 56.287 0.072 0.000 0.866 50 K CB 2.871 35.370 32.500 -0.003 0.000 1.354 50 K HN -0.898 7.367 8.250 0.115 0.055 0.419 51 K N 4.095 124.524 120.400 0.049 0.000 2.379 51 K HA -0.054 nan 4.320 nan 0.000 0.284 51 K C -0.683 175.925 176.600 0.013 0.000 1.044 51 K CA 0.491 56.805 56.287 0.044 0.000 0.974 51 K CB 0.511 33.027 32.500 0.026 0.000 0.962 51 K HN -0.024 8.262 8.250 0.060 0.000 0.474 52 V N 5.957 125.873 119.914 0.003 0.000 2.378 52 V HA 0.344 nan 4.120 nan 0.000 0.288 52 V C -1.994 173.997 176.094 -0.172 0.000 1.016 52 V CA -3.735 58.453 62.300 -0.186 0.000 0.840 52 V CB 2.097 33.762 31.823 -0.264 0.000 0.994 52 V HN -0.144 8.120 8.190 0.123 0.000 0.431 53 P HA 0.190 nan 4.420 nan 0.000 0.271 53 P C -0.175 177.056 177.300 -0.115 0.000 1.380 53 P CA -0.454 62.582 63.100 -0.106 0.000 0.992 53 P CB -0.186 31.493 31.700 -0.036 0.000 1.230 54 F N 7.596 127.409 119.950 -0.228 0.000 2.333 54 F HA -0.347 nan 4.527 nan 0.000 0.300 54 F C 1.040 176.722 175.800 -0.197 0.000 1.083 54 F CA 2.549 60.400 58.000 -0.249 0.000 1.395 54 F CB -0.017 38.820 39.000 -0.271 0.000 1.056 54 F HN 0.008 8.374 8.300 0.110 0.000 0.529 55 G N -1.671 107.107 108.800 -0.036 0.000 2.440 55 G HA2 -0.290 nan 3.960 nan 0.000 0.218 55 G HA3 -0.290 nan 3.960 nan 0.000 0.218 55 G C 0.873 175.667 174.900 -0.177 0.000 1.154 55 G CA 2.019 47.041 45.100 -0.131 0.000 0.767 55 G HN 0.344 8.656 8.290 0.037 0.000 0.552 56 L N 1.057 122.215 121.223 -0.109 0.000 2.131 56 L HA -0.226 nan 4.340 nan 0.000 0.206 56 L C 1.992 178.812 176.870 -0.083 0.000 1.087 56 L CA 2.224 57.029 54.840 -0.058 0.000 0.767 56 L CB -0.341 41.774 42.059 0.093 0.000 0.917 56 L HN -0.719 7.461 8.230 -0.084 0.000 0.441 57 I N -0.240 120.252 120.570 -0.130 0.000 2.118 57 I HA -0.665 nan 4.170 nan 0.000 0.241 57 I C 1.788 177.718 176.117 -0.311 0.000 1.070 57 I CA 4.502 65.686 61.300 -0.194 0.000 1.327 57 I CB -0.578 37.228 38.000 -0.324 0.000 1.034 57 I HN -0.726 7.392 8.210 -0.153 0.000 0.405 58 K N -0.629 119.496 120.400 -0.458 0.000 1.973 58 K HA -0.427 nan 4.320 nan 0.000 0.212 58 K C 2.383 178.809 176.600 -0.289 0.000 1.047 58 K CA 3.893 59.899 56.287 -0.467 0.000 0.937 58 K CB -0.018 32.132 32.500 -0.585 0.000 0.721 58 K HN -0.155 7.799 8.250 -0.479 0.008 0.440 59 S N -1.052 114.481 115.700 -0.279 0.000 2.374 59 S HA -0.457 nan 4.470 nan 0.000 0.227 59 S C 2.124 176.649 174.600 -0.125 0.000 1.037 59 S CA 3.701 61.762 58.200 -0.231 0.000 1.024 59 S CB -0.753 62.248 63.200 -0.332 0.000 0.861 59 S HN -0.245 7.886 8.310 -0.299 0.000 0.456 60 Q N 2.631 122.293 119.800 -0.229 0.000 2.061 60 Q HA -0.299 nan 4.340 nan 0.000 0.204 60 Q C 2.488 178.029 176.000 -0.765 0.000 0.984 60 Q CA 2.983 58.557 55.803 -0.381 0.000 0.846 60 Q CB -0.051 28.537 28.738 -0.249 0.000 0.902 60 Q HN -0.409 7.723 8.270 -0.217 0.008 0.421 61 L N -0.209 120.709 121.223 -0.508 0.000 2.093 61 L HA -0.254 nan 4.340 nan 0.000 0.208 61 L C 1.723 178.550 176.870 -0.072 0.000 1.085 61 L CA 2.943 57.590 54.840 -0.323 0.000 0.755 61 L CB -0.119 41.885 42.059 -0.092 0.000 0.904 61 L HN -0.455 7.568 8.230 -0.344 0.000 0.435 62 L N -3.043 118.168 121.223 -0.020 0.000 2.093 62 L HA -0.387 nan 4.340 nan 0.000 0.208 62 L C 1.729 178.578 176.870 -0.036 0.000 1.085 62 L CA 2.789 57.691 54.840 0.103 0.000 0.755 62 L CB -0.394 41.760 42.059 0.159 0.000 0.904 62 L HN -0.095 8.086 8.230 -0.081 0.000 0.435 63 W N -1.835 119.292 121.300 -0.289 0.000 2.363 63 W HA -0.315 nan 4.660 nan 0.000 0.296 63 W C 1.681 178.128 176.519 -0.121 0.000 1.212 63 W CA 3.402 60.478 57.345 -0.449 0.000 1.260 63 W CB 0.404 29.756 29.460 -0.180 0.000 1.131 63 W HN -0.287 8.008 8.180 0.191 0.000 0.530 64 F N -0.888 119.049 119.950 -0.022 0.000 2.095 64 F HA -0.370 nan 4.527 nan 0.000 0.298 64 F C 2.374 178.152 175.800 -0.036 0.000 1.104 64 F CA 1.837 59.676 58.000 -0.268 0.000 1.232 64 F CB -0.944 37.775 39.000 -0.468 0.000 0.987 64 F HN -0.502 7.640 8.300 -0.107 0.093 0.475 65 L N -4.519 116.979 121.223 0.459 0.000 2.622 65 L HA -0.319 nan 4.340 nan 0.000 0.233 65 L C 0.369 177.496 176.870 0.428 0.000 1.156 65 L CA 1.170 56.344 54.840 0.556 0.000 0.866 65 L CB -1.510 40.923 42.059 0.623 0.000 0.980 65 L HN -0.396 8.101 8.230 0.445 0.000 0.448 66 H N -4.134 114.929 119.070 -0.011 0.000 2.622 66 H HA 0.082 nan 4.556 nan 0.000 0.269 66 H C 0.927 176.153 175.328 -0.171 0.000 0.977 66 H CA -0.134 55.847 56.048 -0.112 0.000 1.179 66 H CB 0.703 30.331 29.762 -0.224 0.000 1.458 66 H HN -0.565 7.678 8.280 0.231 0.175 0.531 67 G N -0.351 108.415 108.800 -0.056 0.000 2.176 67 G HA2 -0.477 nan 3.960 nan 0.000 0.253 67 G HA3 -0.477 nan 3.960 nan 0.000 0.253 67 G C -0.508 174.239 174.900 -0.255 0.000 0.979 67 G CA 0.370 45.391 45.100 -0.132 0.000 0.641 67 G HN -0.440 7.794 8.290 0.004 0.059 0.530 68 D N 1.534 121.716 120.400 -0.363 0.000 2.443 68 D HA -0.032 nan 4.640 nan 0.000 0.239 68 D C -0.767 175.042 176.300 -0.819 0.000 1.136 68 D CA 1.615 55.313 54.000 -0.503 0.000 0.879 68 D CB 1.636 42.098 40.800 -0.562 0.000 1.195 68 D HN -0.684 7.440 8.370 -0.315 0.057 0.443 69 T N -4.644 109.620 114.554 -0.483 0.000 3.516 69 T HA 0.174 nan 4.350 nan 0.000 0.300 69 T C -1.623 173.079 174.700 0.003 0.000 0.995 69 T CA -1.785 60.048 62.100 -0.445 0.000 0.982 69 T CB 0.022 68.726 68.868 -0.273 0.000 1.199 69 T HN 0.078 8.166 8.240 -0.253 0.000 0.481 70 N N 0.142 119.001 118.700 0.265 0.000 2.346 70 N HA 0.553 nan 4.740 nan 0.000 0.289 70 N C 0.893 176.701 175.510 0.497 0.000 1.027 70 N CA -1.435 51.819 53.050 0.340 0.000 0.864 70 N CB 2.810 41.390 38.487 0.156 0.000 1.370 70 N HN -0.831 7.627 8.380 0.228 0.059 0.481 71 I N 2.038 122.763 120.570 0.258 0.000 3.241 71 I HA -0.245 nan 4.170 nan 0.000 0.280 71 I C 0.456 176.539 176.117 -0.056 0.000 1.320 71 I CA 2.027 63.334 61.300 0.011 0.000 1.413 71 I CB -0.717 37.286 38.000 0.007 0.000 1.060 71 I HN 0.764 9.097 8.210 0.205 0.000 0.500 72 R N 1.308 121.817 120.500 0.016 0.000 2.120 72 R HA -0.393 nan 4.340 nan 0.000 0.234 72 R C 1.682 177.968 176.300 -0.024 0.000 1.123 72 R CA 3.664 59.739 56.100 -0.042 0.000 0.975 72 R CB -0.211 30.078 30.300 -0.019 0.000 0.866 72 R HN -0.042 8.559 8.270 0.066 -0.292 0.446 73 F N -0.694 119.202 119.950 -0.090 0.000 2.206 73 F HA -0.217 nan 4.527 nan 0.000 0.298 73 F C 0.328 176.007 175.800 -0.201 0.000 1.090 73 F CA 2.970 60.906 58.000 -0.107 0.000 1.323 73 F CB 0.209 39.257 39.000 0.081 0.000 1.028 73 F HN -0.713 7.741 8.300 0.294 0.022 0.492 74 L N -2.982 118.094 121.223 -0.246 0.000 2.072 74 L HA -0.257 nan 4.340 nan 0.000 0.205 74 L C 1.917 178.550 176.870 -0.394 0.000 1.079 74 L CA 2.538 57.117 54.840 -0.435 0.000 0.752 74 L CB 0.175 41.865 42.059 -0.615 0.000 0.906 74 L HN -0.607 7.399 8.230 -0.182 0.114 0.436 75 L N -2.034 118.969 121.223 -0.367 0.000 2.093 75 L HA -0.340 nan 4.340 nan 0.000 0.208 75 L C 2.477 179.174 176.870 -0.287 0.000 1.085 75 L CA 3.020 57.625 54.840 -0.392 0.000 0.755 75 L CB -0.671 41.203 42.059 -0.308 0.000 0.904 75 L HN 0.424 8.467 8.230 -0.313 0.000 0.435 76 Q N -3.266 116.363 119.800 -0.286 0.000 2.515 76 Q HA -0.258 nan 4.340 nan 0.000 0.212 76 Q C 0.731 176.550 176.000 -0.301 0.000 0.970 76 Q CA 1.590 57.222 55.803 -0.286 0.000 0.941 76 Q CB -0.494 28.044 28.738 -0.334 0.000 0.998 76 Q HN -0.263 7.837 8.270 -0.284 0.000 0.518 77 H N -0.779 118.061 119.070 -0.382 0.000 2.492 77 H HA 0.222 nan 4.556 nan 0.000 0.264 77 H C -1.121 174.037 175.328 -0.284 0.000 1.150 77 H CA -1.484 54.328 56.048 -0.393 0.000 0.962 77 H CB 0.362 29.731 29.762 -0.656 0.000 1.766 77 H HN -0.376 7.528 8.280 -0.271 0.213 0.589 78 R N -4.054 116.384 120.500 -0.103 0.000 3.913 78 R HA -0.414 nan 4.340 nan 0.000 0.308 78 R C -1.167 175.113 176.300 -0.032 0.000 1.225 78 R CA 1.510 57.582 56.100 -0.046 0.000 0.869 78 R CB -1.928 28.363 30.300 -0.014 0.000 1.266 78 R HN -0.399 7.728 8.270 -0.116 0.073 0.534 79 N N -1.187 117.410 118.700 -0.171 0.000 2.472 79 N HA 0.000 nan 4.740 nan 0.000 0.277 79 N C -0.637 174.723 175.510 -0.249 0.000 1.081 79 N CA 0.158 53.116 53.050 -0.154 0.000 0.973 79 N CB 0.859 39.213 38.487 -0.222 0.000 1.105 79 N HN -0.625 7.528 8.380 -0.241 0.082 0.470 80 H N 2.917 121.948 119.070 -0.065 0.000 2.767 80 H HA 0.244 nan 4.556 nan 0.000 0.260 80 H C 0.957 176.261 175.328 -0.039 0.000 1.172 80 H CA -0.487 55.531 56.048 -0.050 0.000 1.048 80 H CB 1.036 30.763 29.762 -0.058 0.000 1.697 80 H HN 0.411 8.771 8.280 0.135 0.000 0.606 81 I N 1.420 121.998 120.570 0.014 0.000 2.151 81 I HA -0.415 nan 4.170 nan 0.000 0.243 81 I C 0.333 176.288 176.117 -0.270 0.000 1.080 81 I CA 4.757 65.961 61.300 -0.160 0.000 1.339 81 I CB 0.056 37.905 38.000 -0.252 0.000 1.039 81 I HN 0.030 8.606 8.210 0.008 -0.361 0.409 82 W N -4.375 116.881 121.300 -0.074 0.000 3.405 82 W HA 0.057 nan 4.660 nan 0.000 0.300 82 W C 0.116 176.734 176.519 0.166 0.000 1.286 82 W CA -0.336 57.005 57.345 -0.006 0.000 1.762 82 W CB -0.865 28.613 29.460 0.030 0.000 1.087 82 W HN -0.288 8.022 8.180 0.230 0.008 0.703 83 D N 0.980 121.554 120.400 0.290 0.000 2.077 83 D HA -0.374 nan 4.640 nan 0.000 0.193 83 D C 1.988 178.542 176.300 0.423 0.000 0.989 83 D CA 4.484 58.687 54.000 0.338 0.000 0.831 83 D CB -0.153 40.783 40.800 0.226 0.000 0.979 83 D HN -0.086 8.232 8.370 0.182 0.161 0.449 84 E N -0.115 120.274 120.200 0.315 0.000 2.164 84 E HA -0.404 nan 4.350 nan 0.000 0.206 84 E C 2.217 179.231 176.600 0.690 0.000 1.032 84 E CA 3.053 59.702 56.400 0.414 0.000 0.832 84 E CB -0.262 29.720 29.700 0.469 0.000 0.742 84 E HN 0.367 8.849 8.360 0.203 0.000 0.460 85 W N -1.652 119.866 121.300 0.363 0.000 2.311 85 W HA -0.362 nan 4.660 nan 0.000 0.326 85 W C 1.708 178.438 176.519 0.351 0.000 1.239 85 W CA 2.132 59.698 57.345 0.368 0.000 1.258 85 W CB -0.043 29.679 29.460 0.437 0.000 1.165 85 W HN -0.742 7.886 8.180 0.803 0.034 0.466 86 A N -3.216 119.966 122.820 0.603 0.000 1.969 86 A HA -0.270 nan 4.320 nan 0.000 0.218 86 A C 1.857 179.555 177.584 0.190 0.000 1.169 86 A CA 2.636 54.967 52.037 0.491 0.000 0.635 86 A CB -0.980 18.464 19.000 0.739 0.000 0.810 86 A HN -0.419 8.169 8.150 0.730 0.000 0.445 87 F N -0.347 119.500 119.950 -0.172 0.000 2.333 87 F HA -0.339 nan 4.527 nan 0.000 0.300 87 F C 0.969 176.694 175.800 -0.126 0.000 1.083 87 F CA 3.125 60.712 58.000 -0.689 0.000 1.395 87 F CB 0.622 39.315 39.000 -0.513 0.000 1.056 87 F HN -0.025 8.460 8.300 0.420 0.066 0.529 88 E N -0.686 119.697 120.200 0.305 0.000 2.216 88 E HA -0.256 nan 4.350 nan 0.000 0.192 88 E C 1.201 177.852 176.600 0.085 0.000 0.988 88 E CA 3.164 59.767 56.400 0.339 0.000 0.834 88 E CB -0.332 29.591 29.700 0.372 0.000 0.772 88 E HN -0.007 8.472 8.360 0.413 0.128 0.479 89 K N -1.636 118.804 120.400 0.066 0.000 2.167 89 K HA -0.153 nan 4.320 nan 0.000 0.203 89 K C 2.304 178.938 176.600 0.058 0.000 1.052 89 K CA 1.268 57.594 56.287 0.066 0.000 0.956 89 K CB -0.459 32.124 32.500 0.138 0.000 0.735 89 K HN -0.811 7.391 8.250 0.109 0.113 0.451 90 W N 1.442 122.596 121.300 -0.243 0.000 2.322 90 W HA -0.395 nan 4.660 nan 0.000 0.326 90 W C 1.270 177.513 176.519 -0.460 0.000 1.224 90 W CA 3.170 60.238 57.345 -0.463 0.000 1.257 90 W CB 0.451 29.340 29.460 -0.951 0.000 1.174 90 W HN -0.299 7.885 8.180 0.006 0.000 0.460 91 V N -8.261 111.112 119.914 -0.902 0.000 2.794 91 V HA -0.265 nan 4.120 nan 0.000 0.260 91 V C 0.500 176.452 176.094 -0.235 0.000 1.103 91 V CA 2.127 63.921 62.300 -0.843 0.000 1.125 91 V CB -1.162 30.370 31.823 -0.485 0.000 0.702 91 V HN -0.528 7.223 8.190 -0.731 0.000 0.494 92 K N 0.988 121.273 120.400 -0.190 0.000 2.602 92 K HA 0.161 nan 4.320 nan 0.000 0.201 92 K C -1.554 174.996 176.600 -0.083 0.000 1.070 92 K CA -0.810 55.429 56.287 -0.080 0.000 1.026 92 K CB -0.823 31.650 32.500 -0.044 0.000 1.534 92 K HN -0.611 7.453 8.250 -0.217 0.055 0.560 93 S N 0.596 116.225 115.700 -0.119 0.000 2.688 93 S HA 0.062 nan 4.470 nan 0.000 0.266 93 S C -0.800 173.731 174.600 -0.116 0.000 1.061 93 S CA -0.235 57.916 58.200 -0.082 0.000 0.844 93 S CB 1.965 65.160 63.200 -0.009 0.000 1.103 93 S HN -0.459 7.764 8.310 -0.144 0.000 0.471 94 D N 3.048 123.434 120.400 -0.025 0.000 2.347 94 D HA -0.408 nan 4.640 nan 0.000 0.189 94 D C 0.910 177.201 176.300 -0.015 0.000 1.020 94 D CA 3.476 57.497 54.000 0.036 0.000 0.875 94 D CB 0.195 41.046 40.800 0.085 0.000 0.928 94 D HN 0.340 8.712 8.370 0.004 0.000 0.454 95 E N -1.256 118.857 120.200 -0.146 0.000 2.016 95 E HA -0.216 nan 4.350 nan 0.000 0.190 95 E C 0.993 177.040 176.600 -0.921 0.000 0.985 95 E CA 1.043 57.200 56.400 -0.405 0.000 0.802 95 E CB 0.159 29.710 29.700 -0.249 0.000 0.762 95 E HN -0.062 8.263 8.360 -0.064 -0.003 0.448 96 Y N 0.434 120.112 120.300 -1.036 0.000 2.829 96 Y HA -0.272 nan 4.550 nan 0.000 0.383 96 Y C -0.162 175.427 175.900 -0.519 0.000 1.382 96 Y CA 0.524 58.097 58.100 -0.878 0.000 1.858 96 Y CB -1.416 36.551 38.460 -0.822 0.000 1.331 96 Y HN -0.273 7.548 8.280 -0.765 0.000 0.475 97 H N 6.978 125.903 119.070 -0.242 0.000 2.482 97 H HA 0.171 nan 4.556 nan 0.000 0.231 97 H C -0.788 174.342 175.328 -0.331 0.000 1.612 97 H CA -1.098 54.784 56.048 -0.276 0.000 1.279 97 H CB -1.180 28.520 29.762 -0.104 0.000 1.562 97 H HN -0.132 7.771 8.280 -0.627 0.000 0.553 98 G N 1.433 109.820 108.800 -0.688 0.000 3.058 98 G HA2 0.282 nan 3.960 nan 0.000 0.282 98 G HA3 0.282 nan 3.960 nan 0.000 0.282 98 G C -2.380 172.353 174.900 -0.279 0.000 1.248 98 G CA -0.819 44.100 45.100 -0.300 0.000 0.822 98 G HN -0.298 7.198 8.290 -1.323 0.000 0.579 99 P HA 0.069 nan 4.420 nan 0.000 0.218 99 P C -1.279 176.166 177.300 0.240 0.000 1.793 99 P CA -1.059 62.113 63.100 0.119 0.000 0.941 99 P CB -1.126 30.676 31.700 0.170 0.000 1.919 100 D N 0.595 121.070 120.400 0.125 0.000 3.061 100 D HA -0.322 nan 4.640 nan 0.000 0.203 100 D C 0.502 177.134 176.300 0.554 0.000 1.245 100 D CA 1.404 55.588 54.000 0.306 0.000 0.812 100 D CB 0.084 40.991 40.800 0.177 0.000 0.857 100 D HN -0.260 7.939 8.370 -0.159 0.075 0.387 101 M N 2.387 122.435 119.600 0.746 0.000 3.690 101 M HA 0.078 nan 4.480 nan 0.000 0.209 101 M C -0.493 176.243 176.300 0.728 0.000 1.403 101 M CA -1.514 54.276 55.300 0.816 0.000 1.621 101 M CB -1.741 31.398 32.600 0.898 0.000 1.056 101 M HN -0.533 8.343 8.290 0.977 0.000 0.593 102 T N 4.281 119.113 114.554 0.463 0.000 2.767 102 T HA 0.210 nan 4.350 nan 0.000 0.284 102 T C -0.442 174.313 174.700 0.093 0.000 0.973 102 T CA 0.713 62.965 62.100 0.254 0.000 0.996 102 T CB 1.165 70.145 68.868 0.186 0.000 0.927 102 T HN -0.305 8.131 8.240 0.414 0.053 0.456 103 D N 5.913 126.252 120.400 -0.102 0.000 3.028 103 D HA -0.390 nan 4.640 nan 0.000 0.207 103 D C 0.737 176.867 176.300 -0.284 0.000 1.100 103 D CA 1.798 55.637 54.000 -0.269 0.000 0.995 103 D CB -0.390 40.329 40.800 -0.135 0.000 1.108 103 D HN 0.523 8.810 8.370 -0.139 0.000 0.421 104 F N -4.095 115.896 119.950 0.069 0.000 2.131 104 F HA -0.498 nan 4.527 nan 0.000 0.295 104 F C 1.128 176.836 175.800 -0.154 0.000 1.046 104 F CA 1.600 59.596 58.000 -0.006 0.000 1.290 104 F CB -1.543 37.479 39.000 0.036 0.000 1.042 104 F HN -0.600 7.737 8.300 0.212 0.090 0.498 105 G N -0.251 108.578 108.800 0.049 0.000 3.084 105 G HA2 -0.569 nan 3.960 nan 0.000 0.202 105 G HA3 -0.569 nan 3.960 nan 0.000 0.202 105 G C 1.028 175.997 174.900 0.116 0.000 1.239 105 G CA 1.799 46.954 45.100 0.093 0.000 0.779 105 G HN -0.392 7.570 8.290 -0.445 0.062 0.908 106 H N 3.952 123.019 119.070 -0.006 0.000 2.421 106 H HA -0.250 nan 4.556 nan 0.000 0.298 106 H C 2.255 177.582 175.328 -0.001 0.000 1.087 106 H CA 1.943 57.993 56.048 0.003 0.000 1.330 106 H CB -0.072 29.688 29.762 -0.003 0.000 1.388 106 H HN 0.204 8.568 8.280 0.141 0.000 0.526 107 R N -2.177 118.348 120.500 0.041 0.000 2.174 107 R HA -0.323 nan 4.340 nan 0.000 0.253 107 R C 1.489 177.811 176.300 0.035 0.000 1.165 107 R CA 2.566 58.614 56.100 -0.085 0.000 0.984 107 R CB -0.703 29.490 30.300 -0.178 0.000 0.873 107 R HN 0.344 8.647 8.270 0.052 -0.002 0.456 108 S N -2.106 113.671 115.700 0.130 0.000 2.371 108 S HA -0.155 nan 4.470 nan 0.000 0.224 108 S C 1.670 176.430 174.600 0.267 0.000 1.029 108 S CA 2.516 60.857 58.200 0.236 0.000 0.978 108 S CB 0.355 63.516 63.200 -0.065 0.000 0.833 108 S HN -0.363 7.864 8.310 0.081 0.130 0.466 109 Q N 2.759 122.680 119.800 0.202 0.000 1.822 109 Q HA -0.108 nan 4.340 nan 0.000 0.251 109 Q C 1.715 177.775 176.000 0.099 0.000 0.969 109 Q CA 2.412 58.328 55.803 0.189 0.000 0.875 109 Q CB 0.506 29.415 28.738 0.285 0.000 0.917 109 Q HN -0.700 7.606 8.270 0.189 0.077 0.428 110 K N 0.147 120.537 120.400 -0.017 0.000 3.001 110 K HA -0.014 nan 4.320 nan 0.000 0.257 110 K C -1.742 174.795 176.600 -0.105 0.000 1.290 110 K CA -0.854 55.381 56.287 -0.087 0.000 1.252 110 K CB -0.884 31.494 32.500 -0.204 0.000 1.656 110 K HN -0.535 7.662 8.250 -0.088 0.000 0.351 111 A N 1.073 123.885 122.820 -0.014 0.000 2.594 111 A HA 0.468 nan 4.320 nan 0.000 0.307 111 A C -2.638 175.000 177.584 0.091 0.000 1.203 111 A CA -1.226 50.807 52.037 -0.006 0.000 0.644 111 A CB 0.087 19.043 19.000 -0.074 0.000 1.349 111 A HN -0.277 7.835 8.150 0.043 0.064 0.510 112 P HA 0.153 nan 4.420 nan 0.000 0.258 112 P C -0.394 177.054 177.300 0.246 0.000 1.251 112 P CA 0.388 63.588 63.100 0.167 0.000 0.694 112 P CB -0.037 31.746 31.700 0.139 0.000 1.439 113 E N -0.366 120.015 120.200 0.302 0.000 2.773 113 E HA 0.043 nan 4.350 nan 0.000 0.302 113 E C -0.994 175.620 176.600 0.024 0.000 1.574 113 E CA -0.387 56.120 56.400 0.178 0.000 1.775 113 E CB -2.840 26.935 29.700 0.126 0.000 1.413 113 E HN 0.603 9.146 8.360 0.304 0.000 0.471 114 F N -0.598 119.429 119.950 0.129 0.000 2.791 114 F HA 0.063 nan 4.527 nan 0.000 0.308 114 F C -0.769 175.196 175.800 0.275 0.000 1.138 114 F CA -0.050 58.081 58.000 0.218 0.000 1.294 114 F CB 0.581 39.657 39.000 0.126 0.000 0.975 114 F HN -0.252 8.157 8.300 0.342 0.096 0.512 115 A N -0.019 122.836 122.820 0.059 0.000 2.759 115 A HA 0.066 nan 4.320 nan 0.000 0.214 115 A C -1.312 176.147 177.584 -0.210 0.000 2.342 115 A CA -0.403 51.491 52.037 -0.239 0.000 1.364 115 A CB 0.941 19.861 19.000 -0.133 0.000 1.221 115 A HN -0.448 7.599 8.150 0.029 0.120 0.468 116 A N -3.752 118.983 122.820 -0.142 0.000 2.364 116 A HA -0.032 nan 4.320 nan 0.000 0.258 116 A C 1.419 178.931 177.584 -0.120 0.000 1.131 116 A CA 0.665 52.641 52.037 -0.101 0.000 0.800 116 A CB 0.393 19.351 19.000 -0.069 0.000 1.086 116 A HN -0.161 7.921 8.150 -0.114 0.000 0.508 117 V N -3.915 115.939 119.914 -0.100 0.000 0.516 117 V HA -0.554 nan 4.120 nan 0.000 0.092 117 V C 1.193 177.211 176.094 -0.125 0.000 2.243 117 V CA 3.221 65.448 62.300 -0.120 0.000 3.573 117 V CB -1.897 29.786 31.823 -0.233 0.000 0.862 117 V HN 0.362 8.615 8.190 -0.066 -0.102 0.902 118 Y N 2.281 122.354 120.300 -0.380 0.000 2.114 118 Y HA -0.300 nan 4.550 nan 0.000 0.284 118 Y C 1.043 176.848 175.900 -0.158 0.000 1.119 118 Y CA 3.459 61.398 58.100 -0.267 0.000 1.108 118 Y CB 0.263 38.603 38.460 -0.200 0.000 0.995 118 Y HN -0.258 7.767 8.280 -0.346 0.047 0.491 119 H N -3.479 115.374 119.070 -0.361 0.000 2.545 119 H HA -0.211 nan 4.556 nan 0.000 0.282 119 H C 1.993 177.120 175.328 -0.335 0.000 1.020 119 H CA 3.402 59.170 56.048 -0.465 0.000 1.243 119 H CB -0.447 29.199 29.762 -0.193 0.000 1.377 119 H HN 0.012 8.497 8.280 0.341 0.000 0.581 120 E N -1.428 118.704 120.200 -0.115 0.000 2.140 120 E HA -0.187 nan 4.350 nan 0.000 0.191 120 E C 1.755 178.311 176.600 -0.073 0.000 0.973 120 E CA 1.924 58.278 56.400 -0.077 0.000 0.829 120 E CB -0.111 29.566 29.700 -0.039 0.000 0.781 120 E HN 0.070 8.258 8.360 -0.102 0.111 0.466 121 E N 0.871 121.032 120.200 -0.064 0.000 2.110 121 E HA -0.271 nan 4.350 nan 0.000 0.193 121 E C 2.288 178.902 176.600 0.022 0.000 0.988 121 E CA 2.441 58.886 56.400 0.075 0.000 0.804 121 E CB -0.415 29.453 29.700 0.281 0.000 0.745 121 E HN -0.221 7.884 8.360 -0.092 0.200 0.458 122 M N -2.070 117.334 119.600 -0.327 0.000 2.195 122 M HA -0.296 nan 4.480 nan 0.000 0.260 122 M C 2.000 178.261 176.300 -0.065 0.000 1.066 122 M CA 2.020 57.126 55.300 -0.324 0.000 1.089 122 M CB -1.373 30.907 32.600 -0.533 0.000 1.377 122 M HN -0.370 7.580 8.290 -0.566 0.000 0.411 123 A N -1.131 121.648 122.820 -0.068 0.000 1.908 123 A HA -0.385 nan 4.320 nan 0.000 0.218 123 A C 1.936 179.531 177.584 0.017 0.000 1.181 123 A CA 3.506 55.532 52.037 -0.020 0.000 0.627 123 A CB -1.082 17.902 19.000 -0.026 0.000 0.818 123 A HN -0.201 7.863 8.150 -0.111 0.019 0.445 124 K N -1.442 118.983 120.400 0.041 0.000 2.057 124 K HA -0.294 nan 4.320 nan 0.000 0.206 124 K C 2.316 178.941 176.600 0.041 0.000 1.050 124 K CA 2.877 59.184 56.287 0.033 0.000 0.935 124 K CB -0.201 32.344 32.500 0.075 0.000 0.715 124 K HN -0.409 7.769 8.250 0.044 0.098 0.439 125 F N 1.547 121.454 119.950 -0.071 0.000 2.098 125 F HA -0.258 nan 4.527 nan 0.000 0.294 125 F C 0.892 176.695 175.800 0.006 0.000 1.107 125 F CA 2.497 60.442 58.000 -0.092 0.000 1.234 125 F CB 0.194 39.220 39.000 0.043 0.000 1.002 125 F HN -0.578 7.803 8.300 0.274 0.083 0.472 126 D N -1.000 119.423 120.400 0.039 0.000 2.218 126 D HA -0.319 nan 4.640 nan 0.000 0.204 126 D C 2.714 178.982 176.300 -0.053 0.000 0.976 126 D CA 4.216 58.179 54.000 -0.062 0.000 0.853 126 D CB -0.405 40.428 40.800 0.055 0.000 0.939 126 D HN 0.148 8.627 8.370 0.182 0.000 0.481 127 D N 0.122 120.522 120.400 -0.001 0.000 2.075 127 D HA -0.214 nan 4.640 nan 0.000 0.196 127 D C 2.059 178.418 176.300 0.098 0.000 0.985 127 D CA 3.497 57.540 54.000 0.072 0.000 0.834 127 D CB 0.110 40.937 40.800 0.045 0.000 0.987 127 D HN 0.170 8.441 8.370 0.006 0.103 0.452 128 R N -0.189 120.289 120.500 -0.037 0.000 2.139 128 R HA -0.318 nan 4.340 nan 0.000 0.243 128 R C 2.867 179.208 176.300 0.067 0.000 1.145 128 R CA 3.192 59.215 56.100 -0.129 0.000 0.976 128 R CB -0.022 29.869 30.300 -0.682 0.000 0.866 128 R HN -0.585 7.636 8.270 -0.082 0.000 0.449 129 V N 0.143 120.077 119.914 0.033 0.000 2.427 129 V HA -0.280 nan 4.120 nan 0.000 0.248 129 V C 1.508 177.523 176.094 -0.131 0.000 1.051 129 V CA 3.665 65.919 62.300 -0.077 0.000 1.048 129 V CB -0.578 31.030 31.823 -0.359 0.000 0.666 129 V HN -0.263 7.889 8.190 -0.049 0.009 0.456 130 L N -3.849 117.250 121.223 -0.206 0.000 2.179 130 L HA -0.179 nan 4.340 nan 0.000 0.208 130 L C 1.948 178.418 176.870 -0.668 0.000 1.096 130 L CA 2.485 57.083 54.840 -0.403 0.000 0.779 130 L CB 0.089 41.868 42.059 -0.465 0.000 0.922 130 L HN -0.795 7.260 8.230 -0.160 0.079 0.443 131 H N -2.702 116.347 119.070 -0.034 0.000 2.422 131 H HA 0.041 nan 4.556 nan 0.000 0.303 131 H C 0.084 175.410 175.328 -0.003 0.000 1.033 131 H CA 2.004 58.037 56.048 -0.026 0.000 1.335 131 H CB 1.391 31.127 29.762 -0.044 0.000 1.458 131 H HN -0.010 8.082 8.280 -0.134 0.107 0.556 132 D N 0.143 120.604 120.400 0.101 0.000 2.365 132 D HA 0.039 nan 4.640 nan 0.000 0.237 132 D C 0.055 176.432 176.300 0.129 0.000 1.190 132 D CA -0.680 53.380 54.000 0.100 0.000 0.867 132 D CB 0.294 41.123 40.800 0.050 0.000 1.050 132 D HN -0.106 8.197 8.370 0.089 0.121 0.491 133 D N 7.781 128.234 120.400 0.088 0.000 2.221 133 D HA -0.298 nan 4.640 nan 0.000 0.204 133 D C 0.762 177.123 176.300 0.101 0.000 0.982 133 D CA 3.138 57.182 54.000 0.074 0.000 0.857 133 D CB -0.079 40.753 40.800 0.054 0.000 0.934 133 D HN -0.039 8.345 8.370 0.073 0.030 0.475 134 A N -3.605 119.300 122.820 0.142 0.000 2.238 134 A HA 0.009 nan 4.320 nan 0.000 0.210 134 A C -0.039 177.721 177.584 0.293 0.000 1.179 134 A CA 1.133 53.272 52.037 0.169 0.000 0.827 134 A CB -0.227 18.866 19.000 0.155 0.000 0.856 134 A HN -0.024 8.165 8.150 0.140 0.046 0.488 135 F N -0.618 119.379 119.950 0.078 0.000 2.315 135 F HA 0.021 nan 4.527 nan 0.000 0.284 135 F C 0.349 176.207 175.800 0.096 0.000 1.049 135 F CA 0.982 59.056 58.000 0.123 0.000 1.323 135 F CB 1.769 40.782 39.000 0.020 0.000 1.113 135 F HN -0.413 7.847 8.300 0.312 0.228 0.544 136 A N -1.181 121.711 122.820 0.119 0.000 1.865 136 A HA -0.411 nan 4.320 nan 0.000 0.217 136 A C 1.917 179.479 177.584 -0.037 0.000 1.191 136 A CA 3.208 55.220 52.037 -0.041 0.000 0.623 136 A CB -1.066 17.925 19.000 -0.015 0.000 0.826 136 A HN 0.416 8.690 8.150 0.207 0.000 0.444 137 A N -2.087 120.739 122.820 0.011 0.000 1.925 137 A HA -0.383 nan 4.320 nan 0.000 0.244 137 A C 0.689 178.246 177.584 -0.045 0.000 1.963 137 A CA 3.041 55.077 52.037 -0.002 0.000 0.753 137 A CB -0.972 18.045 19.000 0.028 0.000 0.842 137 A HN -0.283 7.893 8.150 0.043 0.000 0.530 138 K N -3.784 116.566 120.400 -0.084 0.000 2.313 138 K HA 0.048 nan 4.320 nan 0.000 0.215 138 K C 2.662 179.134 176.600 -0.214 0.000 1.109 138 K CA 1.022 57.192 56.287 -0.195 0.000 0.895 138 K CB 1.176 33.515 32.500 -0.268 0.000 1.234 138 K HN -0.734 7.326 8.250 -0.057 0.155 0.463 139 Y N -2.408 117.756 120.300 -0.228 0.000 2.365 139 Y HA -0.131 nan 4.550 nan 0.000 0.293 139 Y C 1.174 177.013 175.900 -0.102 0.000 1.119 139 Y CA 2.429 60.434 58.100 -0.160 0.000 1.203 139 Y CB 0.446 38.691 38.460 -0.358 0.000 1.026 139 Y HN 0.253 8.416 8.280 -0.195 0.000 0.549 140 G N -3.217 105.516 108.800 -0.112 0.000 2.920 140 G HA2 -0.072 nan 3.960 nan 0.000 0.208 140 G HA3 -0.072 nan 3.960 nan 0.000 0.208 140 G C -1.662 173.269 174.900 0.052 0.000 1.159 140 G CA -0.403 44.654 45.100 -0.073 0.000 0.784 140 G HN -0.263 7.800 8.290 -0.208 0.103 0.535 141 D N -0.162 120.261 120.400 0.038 0.000 2.304 141 D HA 0.249 nan 4.640 nan 0.000 0.250 141 D C -0.867 175.481 176.300 0.079 0.000 1.107 141 D CA 1.254 55.279 54.000 0.041 0.000 0.885 141 D CB 1.223 42.018 40.800 -0.009 0.000 1.192 141 D HN -0.856 7.437 8.370 0.014 0.086 0.436 142 L N 6.209 127.488 121.223 0.093 0.000 2.965 142 L HA 0.333 nan 4.340 nan 0.000 0.254 142 L C -0.480 176.404 176.870 0.023 0.000 1.220 142 L CA -2.140 52.772 54.840 0.120 0.000 1.023 142 L CB 0.362 42.565 42.059 0.240 0.000 1.355 142 L HN 0.570 8.742 8.230 0.070 0.100 0.545 143 G N 0.625 109.406 108.800 -0.031 0.000 2.675 143 G HA2 -0.416 nan 3.960 nan 0.000 0.312 143 G HA3 -0.416 nan 3.960 nan 0.000 0.312 143 G C -0.427 174.408 174.900 -0.108 0.000 1.186 143 G CA 1.218 46.274 45.100 -0.074 0.000 0.965 143 G HN -0.662 7.727 8.290 -0.026 -0.114 0.548 144 L N 4.177 125.333 121.223 -0.111 0.000 2.353 144 L HA 0.196 nan 4.340 nan 0.000 0.269 144 L C -1.033 175.733 176.870 -0.174 0.000 1.085 144 L CA -0.726 54.024 54.840 -0.150 0.000 0.938 144 L CB -0.441 41.520 42.059 -0.163 0.000 1.312 144 L HN -0.114 8.063 8.230 -0.088 0.000 0.429 145 V N 1.114 120.873 119.914 -0.257 0.000 3.096 145 V HA 0.336 nan 4.120 nan 0.000 0.319 145 V C 1.039 176.843 176.094 -0.483 0.000 1.103 145 V CA -1.654 60.410 62.300 -0.395 0.000 1.016 145 V CB 2.975 34.505 31.823 -0.489 0.000 1.090 145 V HN -0.489 7.546 8.190 -0.258 0.000 0.449 146 Y N 2.347 122.351 120.300 -0.493 0.000 2.240 146 Y HA -0.511 nan 4.550 nan 0.000 0.278 146 Y C 1.837 177.249 175.900 -0.813 0.000 1.247 146 Y CA 3.813 61.411 58.100 -0.836 0.000 1.183 146 Y CB -0.905 36.575 38.460 -1.634 0.000 0.956 146 Y HN 0.772 8.447 8.280 -1.007 0.000 0.533 147 G N -2.739 105.740 108.800 -0.536 0.000 2.484 147 G HA2 -0.446 nan 3.960 nan 0.000 0.215 147 G HA3 -0.446 nan 3.960 nan 0.000 0.215 147 G C 1.111 175.921 174.900 -0.151 0.000 1.219 147 G CA 2.114 47.005 45.100 -0.348 0.000 0.791 147 G HN 0.363 8.244 8.290 -0.630 0.031 0.550 148 S N 3.031 118.635 115.700 -0.160 0.000 2.383 148 S HA -0.388 nan 4.470 nan 0.000 0.229 148 S C 2.660 177.298 174.600 0.062 0.000 1.030 148 S CA 3.683 61.851 58.200 -0.053 0.000 1.002 148 S CB -0.502 62.648 63.200 -0.082 0.000 0.829 148 S HN -0.454 7.711 8.310 -0.241 0.000 0.467 149 Q N 2.402 122.246 119.800 0.074 0.000 2.050 149 Q HA -0.234 nan 4.340 nan 0.000 0.202 149 Q C 1.844 178.175 176.000 0.551 0.000 0.980 149 Q CA 3.305 59.305 55.803 0.329 0.000 0.840 149 Q CB -0.163 28.780 28.738 0.343 0.000 0.898 149 Q HN -0.525 7.697 8.270 -0.060 0.012 0.424 150 W N -3.409 118.003 121.300 0.188 0.000 2.443 150 W HA -0.057 nan 4.660 nan 0.000 0.296 150 W C 2.080 178.684 176.519 0.142 0.000 1.202 150 W CA 1.283 58.745 57.345 0.194 0.000 1.312 150 W CB 0.324 29.917 29.460 0.221 0.000 1.120 150 W HN 0.136 8.332 8.180 0.352 0.195 0.536 151 R N -5.904 114.780 120.500 0.306 0.000 2.344 151 R HA 0.187 nan 4.340 nan 0.000 0.209 151 R C 0.112 176.459 176.300 0.079 0.000 0.886 151 R CA 0.283 56.469 56.100 0.143 0.000 1.040 151 R CB 1.721 32.052 30.300 0.052 0.000 1.114 151 R HN 0.144 8.576 8.270 0.270 0.000 0.547 152 A N -1.223 121.649 122.820 0.086 0.000 3.159 152 A HA 0.255 nan 4.320 nan 0.000 0.330 152 A C -1.290 176.342 177.584 0.080 0.000 1.032 152 A CA -0.885 51.174 52.037 0.035 0.000 0.841 152 A CB 0.453 19.445 19.000 -0.013 0.000 1.093 152 A HN -0.219 7.884 8.150 0.118 0.118 0.478 153 W N 3.211 124.477 121.300 -0.057 0.000 2.170 153 W HA -0.093 nan 4.660 nan 0.000 0.336 153 W C -1.778 174.634 176.519 -0.178 0.000 1.283 153 W CA 0.982 58.301 57.345 -0.043 0.000 1.224 153 W CB 1.355 30.808 29.460 -0.011 0.000 1.132 153 W HN -0.237 8.103 8.180 0.266 0.000 0.571 154 H N 5.395 124.372 119.070 -0.155 0.000 2.652 154 H HA 0.350 nan 4.556 nan 0.000 0.298 154 H C -0.109 175.229 175.328 0.017 0.000 1.076 154 H CA 0.383 56.374 56.048 -0.095 0.000 1.360 154 H CB 1.179 30.818 29.762 -0.204 0.000 1.421 154 H HN 0.143 8.060 8.280 -0.605 0.000 0.464 155 T N 4.233 118.797 114.554 0.016 0.000 2.880 155 T HA 0.360 nan 4.350 nan 0.000 0.279 155 T C 1.824 176.593 174.700 0.114 0.000 0.990 155 T CA -1.435 60.740 62.100 0.125 0.000 0.938 155 T CB 1.318 70.242 68.868 0.094 0.000 1.206 155 T HN 0.471 8.610 8.240 -0.170 0.000 0.573 156 S N 0.647 116.402 115.700 0.092 0.000 2.351 156 S HA -0.212 nan 4.470 nan 0.000 0.220 156 S C 1.512 176.149 174.600 0.062 0.000 1.035 156 S CA 2.817 61.058 58.200 0.069 0.000 1.031 156 S CB -0.237 62.995 63.200 0.054 0.000 0.928 156 S HN 0.374 8.741 8.310 0.094 0.000 0.433 157 K N 1.820 122.250 120.400 0.050 0.000 3.165 157 K HA 0.038 nan 4.320 nan 0.000 0.270 157 K C 0.697 177.320 176.600 0.040 0.000 1.111 157 K CA -0.945 55.365 56.287 0.038 0.000 1.216 157 K CB -2.040 30.476 32.500 0.027 0.000 1.229 157 K HN -0.008 8.272 8.250 0.050 0.000 0.435 158 G N 1.244 110.083 108.800 0.065 0.000 2.990 158 G HA2 -0.481 nan 3.960 nan 0.000 0.225 158 G HA3 -0.481 nan 3.960 nan 0.000 0.225 158 G C -0.206 174.712 174.900 0.029 0.000 1.304 158 G CA 0.573 45.721 45.100 0.081 0.000 0.816 158 G HN 0.178 8.424 8.290 0.087 0.096 0.528 159 D N 3.424 123.817 120.400 -0.012 0.000 2.474 159 D HA -0.132 nan 4.640 nan 0.000 0.232 159 D C -0.828 175.374 176.300 -0.163 0.000 1.177 159 D CA 1.757 55.722 54.000 -0.058 0.000 0.876 159 D CB 1.358 42.143 40.800 -0.025 0.000 1.208 159 D HN -0.274 8.017 8.370 0.007 0.083 0.464 160 T N 0.764 115.235 114.554 -0.138 0.000 2.779 160 T HA 0.416 nan 4.350 nan 0.000 0.280 160 T C -0.349 174.324 174.700 -0.045 0.000 0.987 160 T CA -0.950 61.063 62.100 -0.144 0.000 0.966 160 T CB 1.027 69.819 68.868 -0.126 0.000 0.933 160 T HN 0.244 8.434 8.240 -0.084 0.000 0.442 161 I N 7.128 127.703 120.570 0.008 0.000 2.328 161 I HA 0.108 nan 4.170 nan 0.000 0.287 161 I C -1.292 174.853 176.117 0.048 0.000 1.012 161 I CA -0.729 60.588 61.300 0.029 0.000 1.195 161 I CB 1.300 39.322 38.000 0.036 0.000 1.350 161 I HN 0.223 8.452 8.210 0.031 0.000 0.464 162 D N 8.489 128.902 120.400 0.022 0.000 2.508 162 D HA 0.079 nan 4.640 nan 0.000 0.224 162 D C 0.372 176.706 176.300 0.056 0.000 1.171 162 D CA -1.054 52.968 54.000 0.038 0.000 1.006 162 D CB -0.846 39.950 40.800 -0.008 0.000 1.073 162 D HN 0.381 8.753 8.370 0.004 0.000 0.513 163 Q N 5.057 124.896 119.800 0.066 0.000 2.291 163 Q HA -0.297 nan 4.340 nan 0.000 0.205 163 Q C 1.698 177.736 176.000 0.064 0.000 0.970 163 Q CA 2.557 58.370 55.803 0.017 0.000 0.876 163 Q CB -0.258 28.433 28.738 -0.079 0.000 0.935 163 Q HN 0.013 8.344 8.270 0.109 0.004 0.455 164 L N 0.200 121.502 121.223 0.132 0.000 2.109 164 L HA -0.147 nan 4.340 nan 0.000 0.207 164 L C 1.419 178.425 176.870 0.228 0.000 1.086 164 L CA 2.457 57.413 54.840 0.193 0.000 0.760 164 L CB -0.526 41.696 42.059 0.270 0.000 0.910 164 L HN 0.324 8.647 8.230 0.166 0.007 0.437 165 G N -1.169 107.751 108.800 0.200 0.000 2.404 165 G HA2 -0.357 nan 3.960 nan 0.000 0.214 165 G HA3 -0.357 nan 3.960 nan 0.000 0.214 165 G C 0.969 175.949 174.900 0.134 0.000 1.189 165 G CA 2.168 47.403 45.100 0.225 0.000 0.789 165 G HN -0.277 8.158 8.290 0.141 -0.060 0.533 166 D N 2.129 122.576 120.400 0.078 0.000 2.149 166 D HA -0.341 nan 4.640 nan 0.000 0.194 166 D C 2.526 178.851 176.300 0.041 0.000 1.001 166 D CA 4.031 58.056 54.000 0.042 0.000 0.849 166 D CB -0.151 40.661 40.800 0.020 0.000 0.939 166 D HN -0.094 8.319 8.370 0.073 0.000 0.449 167 V N 0.687 120.641 119.914 0.068 0.000 2.237 167 V HA -0.408 nan 4.120 nan 0.000 0.245 167 V C 1.950 178.044 176.094 0.001 0.000 1.046 167 V CA 4.147 66.491 62.300 0.074 0.000 1.007 167 V CB -0.347 31.584 31.823 0.181 0.000 0.638 167 V HN -0.518 7.638 8.190 0.086 0.086 0.445 168 I N -1.681 118.885 120.570 -0.007 0.000 2.185 168 I HA -0.688 nan 4.170 nan 0.000 0.246 168 I C 1.973 178.027 176.117 -0.105 0.000 1.088 168 I CA 4.358 65.585 61.300 -0.122 0.000 1.347 168 I CB -0.326 37.639 38.000 -0.058 0.000 1.041 168 I HN -0.089 8.170 8.210 0.082 0.000 0.415 169 E N -1.081 119.095 120.200 -0.040 0.000 2.152 169 E HA -0.382 nan 4.350 nan 0.000 0.192 169 E C 2.348 178.902 176.600 -0.076 0.000 0.983 169 E CA 2.994 59.362 56.400 -0.054 0.000 0.818 169 E CB -0.158 29.528 29.700 -0.024 0.000 0.758 169 E HN -0.391 7.964 8.360 0.005 0.007 0.467 170 Q N 0.125 119.896 119.800 -0.048 0.000 2.135 170 Q HA -0.278 nan 4.340 nan 0.000 0.204 170 Q C 2.424 178.390 176.000 -0.056 0.000 0.981 170 Q CA 2.426 58.212 55.803 -0.028 0.000 0.856 170 Q CB -0.869 27.881 28.738 0.021 0.000 0.902 170 Q HN -0.061 8.068 8.270 -0.027 0.124 0.425 171 I N -0.806 119.702 120.570 -0.103 0.000 2.179 171 I HA -0.466 nan 4.170 nan 0.000 0.242 171 I C 1.972 177.994 176.117 -0.158 0.000 1.088 171 I CA 3.464 64.674 61.300 -0.150 0.000 1.357 171 I CB -0.169 37.678 38.000 -0.256 0.000 1.051 171 I HN 0.017 8.024 8.210 -0.112 0.136 0.409 172 K N -2.390 117.917 120.400 -0.154 0.000 2.148 172 K HA -0.171 nan 4.320 nan 0.000 0.204 172 K C 1.680 178.183 176.600 -0.163 0.000 1.050 172 K CA 2.704 58.899 56.287 -0.152 0.000 0.942 172 K CB -0.011 32.411 32.500 -0.130 0.000 0.724 172 K HN -0.497 7.594 8.250 -0.146 0.071 0.446 173 T N -1.331 113.114 114.554 -0.182 0.000 2.894 173 T HA -0.059 nan 4.350 nan 0.000 0.258 173 T C 0.360 174.892 174.700 -0.281 0.000 1.043 173 T CA 2.714 64.645 62.100 -0.283 0.000 1.141 173 T CB 0.915 69.568 68.868 -0.359 0.000 0.873 173 T HN -0.526 7.477 8.240 -0.161 0.140 0.449 174 H N -0.197 118.806 119.070 -0.112 0.000 2.607 174 H HA 0.497 nan 4.556 nan 0.000 0.248 174 H C -1.813 173.413 175.328 -0.170 0.000 1.355 174 H CA -3.618 52.363 56.048 -0.112 0.000 1.524 174 H CB 0.377 30.106 29.762 -0.054 0.000 1.563 174 H HN 0.184 8.330 8.280 -0.050 0.103 0.509 175 P HA -0.142 nan 4.420 nan 0.000 0.217 175 P C 0.224 177.341 177.300 -0.305 0.000 1.151 175 P CA 1.476 64.382 63.100 -0.323 0.000 0.828 175 P CB 0.463 31.872 31.700 -0.484 0.000 0.788 176 Y N -3.740 116.507 120.300 -0.088 0.000 2.688 176 Y HA -0.071 nan 4.550 nan 0.000 0.311 176 Y C -0.548 175.279 175.900 -0.121 0.000 1.185 176 Y CA -0.593 57.420 58.100 -0.145 0.000 1.336 176 Y CB -1.729 36.664 38.460 -0.111 0.000 1.015 176 Y HN -0.103 7.822 8.280 -0.592 0.000 0.522 177 S N 0.058 115.787 115.700 0.049 0.000 2.655 177 S HA 0.019 nan 4.470 nan 0.000 0.265 177 S C 0.663 175.311 174.600 0.079 0.000 1.240 177 S CA -0.263 57.962 58.200 0.042 0.000 0.986 177 S CB 1.539 64.747 63.200 0.012 0.000 0.985 177 S HN -0.814 7.510 8.310 0.023 0.000 0.562 178 R N -0.347 120.203 120.500 0.083 0.000 2.300 178 R HA 0.083 nan 4.340 nan 0.000 0.199 178 R C 0.992 177.343 176.300 0.085 0.000 0.920 178 R CA 1.445 57.612 56.100 0.111 0.000 1.046 178 R CB 0.122 30.467 30.300 0.076 0.000 0.984 178 R HN 0.454 8.755 8.270 0.051 0.000 0.493 179 R N -1.598 118.940 120.500 0.064 0.000 2.356 179 R HA -0.066 nan 4.340 nan 0.000 0.234 179 R C -0.649 175.690 176.300 0.066 0.000 0.929 179 R CA 0.122 56.249 56.100 0.045 0.000 1.084 179 R CB -0.635 29.678 30.300 0.021 0.000 1.105 179 R HN -0.185 8.047 8.270 0.059 0.073 0.515 180 L N 1.191 122.487 121.223 0.121 0.000 2.423 180 L HA 0.063 nan 4.340 nan 0.000 0.249 180 L C -1.716 175.260 176.870 0.176 0.000 1.276 180 L CA -0.540 54.415 54.840 0.190 0.000 1.199 180 L CB -1.352 40.881 42.059 0.290 0.000 1.407 180 L HN -0.024 8.229 8.230 0.138 0.061 0.410 181 I N 2.545 123.150 120.570 0.058 0.000 2.509 181 I HA 0.432 nan 4.170 nan 0.000 0.293 181 I C -1.233 174.802 176.117 -0.136 0.000 1.020 181 I CA -0.650 60.623 61.300 -0.046 0.000 1.088 181 I CB 3.491 41.454 38.000 -0.062 0.000 1.267 181 I HN -0.568 7.638 8.210 0.039 0.028 0.430 182 V N 7.640 127.351 119.914 -0.338 0.000 2.540 182 V HA 0.489 nan 4.120 nan 0.000 0.302 182 V C -1.937 173.875 176.094 -0.470 0.000 1.035 182 V CA -1.890 60.126 62.300 -0.474 0.000 0.873 182 V CB 2.042 33.395 31.823 -0.784 0.000 0.992 182 V HN 0.546 8.485 8.190 -0.419 0.000 0.428 183 S N 5.806 121.354 115.700 -0.253 0.000 2.472 183 S HA 0.481 nan 4.470 nan 0.000 0.303 183 S C -0.667 174.076 174.600 0.237 0.000 1.099 183 S CA -2.131 56.043 58.200 -0.044 0.000 1.077 183 S CB 1.507 64.671 63.200 -0.061 0.000 1.031 183 S HN -0.078 8.328 8.310 -0.275 -0.261 0.487 184 A N 6.330 129.400 122.820 0.417 0.000 2.343 184 A HA 0.224 nan 4.320 nan 0.000 0.223 184 A C -1.201 176.729 177.584 0.577 0.000 1.214 184 A CA -0.389 52.008 52.037 0.601 0.000 0.900 184 A CB 1.521 20.942 19.000 0.703 0.000 0.942 184 A HN 0.884 9.245 8.150 0.352 0.000 0.507 185 W N 0.654 122.168 121.300 0.356 0.000 2.311 185 W HA 0.034 nan 4.660 nan 0.000 0.317 185 W C -2.268 174.487 176.519 0.393 0.000 1.065 185 W CA -0.336 57.175 57.345 0.277 0.000 1.364 185 W CB 0.358 29.941 29.460 0.205 0.000 1.233 185 W HN -0.804 7.703 8.180 0.629 0.050 0.409 186 N N 8.659 127.412 118.700 0.088 0.000 2.476 186 N HA 0.306 nan 4.740 nan 0.000 0.257 186 N C -1.384 173.975 175.510 -0.251 0.000 0.970 186 N CA -3.736 49.308 53.050 -0.011 0.000 0.938 186 N CB 1.459 39.605 38.487 -0.568 0.000 1.144 186 N HN -0.025 8.244 8.380 -0.185 0.000 0.500 187 P HA -0.171 nan 4.420 nan 0.000 0.218 187 P C -0.106 177.112 177.300 -0.137 0.000 1.148 187 P CA 2.006 65.033 63.100 -0.122 0.000 0.822 187 P CB 0.333 32.072 31.700 0.065 0.000 0.784 188 E N -3.839 116.292 120.200 -0.114 0.000 2.216 188 E HA -0.185 nan 4.350 nan 0.000 0.192 188 E C 1.076 177.585 176.600 -0.153 0.000 0.988 188 E CA 1.754 58.090 56.400 -0.107 0.000 0.834 188 E CB -0.215 29.438 29.700 -0.078 0.000 0.772 188 E HN -0.356 8.174 8.360 -0.096 -0.228 0.479 189 D N -0.916 119.353 120.400 -0.217 0.000 2.183 189 D HA 0.016 nan 4.640 nan 0.000 0.205 189 D C 1.941 178.089 176.300 -0.253 0.000 0.962 189 D CA 1.560 55.420 54.000 -0.234 0.000 0.849 189 D CB 0.695 41.324 40.800 -0.287 0.000 0.978 189 D HN -0.680 7.705 8.370 -0.243 -0.161 0.488 190 V N 1.293 120.995 119.914 -0.353 0.000 2.250 190 V HA -0.331 nan 4.120 nan 0.000 0.250 190 V C -1.368 174.596 176.094 -0.217 0.000 1.060 190 V CA 5.542 67.588 62.300 -0.422 0.000 1.030 190 V CB -2.281 29.126 31.823 -0.694 0.000 0.643 190 V HN -0.512 7.444 8.190 -0.390 0.000 0.445 191 P HA -0.206 nan 4.420 nan 0.000 0.222 191 P C -0.037 177.226 177.300 -0.062 0.000 1.157 191 P CA 2.024 65.082 63.100 -0.071 0.000 0.905 191 P CB -0.213 31.451 31.700 -0.060 0.000 0.792 192 T N -3.409 111.094 114.554 -0.085 0.000 3.209 192 T HA 0.293 nan 4.350 nan 0.000 0.366 192 T C -0.609 174.036 174.700 -0.093 0.000 1.293 192 T CA -0.946 61.109 62.100 -0.076 0.000 1.417 192 T CB 0.402 69.228 68.868 -0.071 0.000 1.013 192 T HN -0.545 7.589 8.240 -0.112 0.039 0.572 193 M N 2.512 122.064 119.600 -0.080 0.000 2.484 193 M HA 0.421 nan 4.480 nan 0.000 0.289 193 M C -0.357 175.916 176.300 -0.044 0.000 1.206 193 M CA -0.084 55.170 55.300 -0.076 0.000 0.892 193 M CB 3.465 36.021 32.600 -0.073 0.000 1.712 193 M HN -0.041 8.213 8.290 -0.060 0.000 0.462 194 A N 2.422 125.191 122.820 -0.084 0.000 1.831 194 A HA 0.039 nan 4.320 nan 0.000 0.213 194 A C -0.495 177.183 177.584 0.157 0.000 1.223 194 A CA 1.681 53.663 52.037 -0.091 0.000 0.604 194 A CB 0.264 18.970 19.000 -0.490 0.000 0.878 194 A HN 0.381 8.452 8.150 -0.132 0.000 0.450 195 L N 0.421 121.891 121.223 0.411 0.000 2.294 195 L HA 0.426 nan 4.340 nan 0.000 0.283 195 L C -2.053 175.010 176.870 0.322 0.000 1.015 195 L CA -3.702 51.426 54.840 0.479 0.000 0.831 195 L CB 0.106 42.563 42.059 0.664 0.000 1.217 195 L HN -0.435 8.066 8.230 0.452 0.000 0.420 196 P HA 0.381 nan 4.420 nan 0.000 0.279 196 P C -2.000 175.464 177.300 0.272 0.000 1.252 196 P CA -2.310 60.866 63.100 0.127 0.000 0.811 196 P CB -0.495 31.189 31.700 -0.025 0.000 1.035 197 P HA -0.033 nan 4.420 nan 0.000 0.261 197 P C 0.220 177.782 177.300 0.437 0.000 1.183 197 P CA 0.136 63.446 63.100 0.350 0.000 0.761 197 P CB 0.371 32.318 31.700 0.412 0.000 0.785 198 C N 2.533 121.998 119.300 0.274 0.000 2.492 198 C HA -0.012 nan 4.460 nan 0.000 0.279 198 C C 0.230 175.174 174.990 -0.078 0.000 1.335 198 C CA 1.634 60.676 59.018 0.041 0.000 1.734 198 C CB -0.034 27.610 27.740 -0.159 0.000 2.027 198 C HN 0.466 8.877 8.230 0.302 0.000 0.496 199 H N -0.886 118.507 119.070 0.538 0.000 2.872 199 H HA 0.109 nan 4.556 nan 0.000 0.273 199 H C 0.279 175.921 175.328 0.522 0.000 1.205 199 H CA -0.189 56.112 56.048 0.422 0.000 1.342 199 H CB -1.392 28.615 29.762 0.409 0.000 1.469 199 H HN 0.031 8.444 8.280 0.221 0.000 0.487 200 T N 6.792 121.577 114.554 0.387 0.000 2.851 200 T HA -0.042 nan 4.350 nan 0.000 0.262 200 T C -1.001 173.886 174.700 0.312 0.000 1.043 200 T CA 3.470 65.801 62.100 0.386 0.000 1.140 200 T CB 0.774 69.818 68.868 0.292 0.000 0.872 200 T HN 0.183 8.582 8.240 0.275 0.006 0.446 201 L N -2.682 118.672 121.223 0.218 0.000 2.622 201 L HA 0.679 nan 4.340 nan 0.000 0.258 201 L C -2.618 174.262 176.870 0.017 0.000 0.996 201 L CA -0.438 54.415 54.840 0.021 0.000 0.858 201 L CB 4.696 46.743 42.059 -0.019 0.000 1.449 201 L HN -0.719 7.666 8.230 0.260 0.000 0.411 202 Y N -4.196 116.050 120.300 -0.090 0.000 2.544 202 Y HA 0.660 nan 4.550 nan 0.000 0.342 202 Y C -2.893 172.884 175.900 -0.204 0.000 1.062 202 Y CA -2.270 55.715 58.100 -0.192 0.000 1.023 202 Y CB 2.371 40.633 38.460 -0.329 0.000 1.308 202 Y HN 0.341 8.308 8.280 -0.522 0.000 0.457 203 Q N 0.106 119.928 119.800 0.037 0.000 2.316 203 Q HA 0.613 nan 4.340 nan 0.000 0.264 203 Q C -1.526 174.499 176.000 0.042 0.000 0.987 203 Q CA -2.136 53.692 55.803 0.042 0.000 0.852 203 Q CB 4.053 32.814 28.738 0.039 0.000 1.287 203 Q HN 0.386 8.671 8.270 0.025 0.000 0.448 204 F N 4.254 124.295 119.950 0.152 0.000 2.380 204 F HA 0.478 nan 4.527 nan 0.000 0.319 204 F C -1.135 174.794 175.800 0.215 0.000 1.113 204 F CA -0.400 57.687 58.000 0.145 0.000 1.056 204 F CB 2.384 41.449 39.000 0.109 0.000 1.289 204 F HN 0.520 8.902 8.300 0.320 0.109 0.515 205 Y N -1.155 119.307 120.300 0.270 0.000 2.474 205 Y HA 0.147 nan 4.550 nan 0.000 0.326 205 Y C -2.894 173.077 175.900 0.118 0.000 1.160 205 Y CA -0.264 57.930 58.100 0.156 0.000 1.056 205 Y CB 3.720 42.251 38.460 0.118 0.000 1.330 205 Y HN 0.330 8.915 8.280 0.508 0.000 0.447 206 V N 7.722 127.563 119.914 -0.121 0.000 2.394 206 V HA 0.230 nan 4.120 nan 0.000 0.282 206 V C -1.301 174.640 176.094 -0.255 0.000 1.031 206 V CA -0.901 61.331 62.300 -0.113 0.000 0.881 206 V CB -0.421 31.297 31.823 -0.174 0.000 0.982 206 V HN 0.198 8.217 8.190 -0.284 0.000 0.451 207 N N 7.454 126.178 118.700 0.040 0.000 1.896 207 N HA 0.100 nan 4.740 nan 0.000 0.244 207 N C -1.271 174.308 175.510 0.115 0.000 1.164 207 N CA 0.762 53.908 53.050 0.161 0.000 0.981 207 N CB 1.252 39.875 38.487 0.226 0.000 1.319 207 N HN 0.526 8.962 8.380 0.094 0.000 0.437 208 D N -2.548 117.921 120.400 0.116 0.000 2.454 208 D HA 0.195 nan 4.640 nan 0.000 0.247 208 D C -0.137 176.213 176.300 0.083 0.000 1.129 208 D CA -0.602 53.463 54.000 0.109 0.000 0.877 208 D CB 0.024 40.868 40.800 0.073 0.000 1.082 208 D HN -0.243 8.197 8.370 0.116 0.000 0.537 209 G N 0.541 109.383 108.800 0.069 0.000 2.245 209 G HA2 -0.495 nan 3.960 nan 0.000 0.264 209 G HA3 -0.495 nan 3.960 nan 0.000 0.264 209 G C -0.702 174.215 174.900 0.029 0.000 0.985 209 G CA 0.781 45.901 45.100 0.033 0.000 0.625 209 G HN 0.372 8.713 8.290 0.086 0.000 0.536 210 K N -1.233 119.199 120.400 0.053 0.000 2.207 210 K HA 0.737 nan 4.320 nan 0.000 0.255 210 K C -2.000 174.649 176.600 0.081 0.000 0.941 210 K CA -1.615 54.709 56.287 0.062 0.000 0.825 210 K CB 2.128 34.677 32.500 0.081 0.000 1.119 210 K HN -0.744 7.460 8.250 0.072 0.089 0.430 211 L N 2.681 123.948 121.223 0.074 0.000 2.357 211 L HA 0.583 nan 4.340 nan 0.000 0.273 211 L C -1.840 175.140 176.870 0.183 0.000 1.080 211 L CA -0.864 54.049 54.840 0.121 0.000 0.803 211 L CB 2.099 44.209 42.059 0.085 0.000 1.174 211 L HN 0.774 9.031 8.230 0.046 0.000 0.443 212 S N 2.127 117.985 115.700 0.263 0.000 2.667 212 S HA 0.873 nan 4.470 nan 0.000 0.292 212 S C -2.456 172.294 174.600 0.249 0.000 1.126 212 S CA -1.295 57.039 58.200 0.224 0.000 0.881 212 S CB 3.155 66.457 63.200 0.171 0.000 1.132 212 S HN 0.345 8.849 8.310 0.322 0.000 0.492 213 L N -0.655 120.668 121.223 0.166 0.000 2.465 213 L HA 0.682 nan 4.340 nan 0.000 0.257 213 L C -2.961 173.920 176.870 0.019 0.000 0.988 213 L CA -0.240 54.651 54.840 0.086 0.000 0.827 213 L CB 4.132 46.220 42.059 0.049 0.000 1.397 213 L HN -0.067 8.252 8.230 0.148 0.000 0.410 214 Q N 1.935 121.705 119.800 -0.049 0.000 2.263 214 Q HA 0.651 nan 4.340 nan 0.000 0.266 214 Q C -2.531 173.417 176.000 -0.086 0.000 1.002 214 Q CA -1.076 54.666 55.803 -0.102 0.000 0.790 214 Q CB 4.338 33.020 28.738 -0.094 0.000 1.272 214 Q HN 0.361 8.591 8.270 -0.067 0.000 0.435 215 L N 6.811 127.941 121.223 -0.154 0.000 2.307 215 L HA 0.661 nan 4.340 nan 0.000 0.284 215 L C -2.746 174.055 176.870 -0.116 0.000 1.023 215 L CA -0.926 53.808 54.840 -0.176 0.000 0.810 215 L CB 2.992 44.800 42.059 -0.417 0.000 1.231 215 L HN 0.209 8.301 8.230 -0.231 0.000 0.423 216 Y N 7.922 128.151 120.300 -0.119 0.000 2.328 216 Y HA 0.502 nan 4.550 nan 0.000 0.337 216 Y C -2.245 173.628 175.900 -0.046 0.000 1.008 216 Y CA -1.640 56.398 58.100 -0.102 0.000 1.129 216 Y CB 2.748 41.160 38.460 -0.082 0.000 1.185 216 Y HN 0.525 8.873 8.280 0.112 0.000 0.476 217 Q N 6.536 126.001 119.800 -0.558 0.000 2.333 217 Q HA 0.542 nan 4.340 nan 0.000 0.267 217 Q C -0.276 175.495 176.000 -0.383 0.000 1.012 217 Q CA -1.775 53.878 55.803 -0.249 0.000 0.824 217 Q CB 3.586 32.296 28.738 -0.046 0.000 1.290 217 Q HN 0.904 8.651 8.270 -0.872 0.000 0.449 218 R N 1.842 122.276 120.500 -0.110 0.000 2.246 218 R HA 0.023 nan 4.340 nan 0.000 0.199 218 R C 0.054 176.422 176.300 0.112 0.000 0.984 218 R CA 0.762 56.859 56.100 -0.005 0.000 1.015 218 R CB 1.238 31.575 30.300 0.061 0.000 0.930 218 R HN 0.293 8.561 8.270 -0.005 0.000 0.475 219 S N -1.407 114.377 115.700 0.140 0.000 2.592 219 S HA 0.360 nan 4.470 nan 0.000 0.275 219 S C -1.928 172.787 174.600 0.191 0.000 1.169 219 S CA -0.199 58.140 58.200 0.231 0.000 0.958 219 S CB 1.468 64.810 63.200 0.237 0.000 1.095 219 S HN -0.471 7.901 8.310 0.104 0.000 0.471 220 A N 5.971 128.828 122.820 0.062 0.000 2.456 220 A HA 0.267 nan 4.320 nan 0.000 0.288 220 A C -2.904 174.488 177.584 -0.319 0.000 1.042 220 A CA -0.017 52.036 52.037 0.026 0.000 0.738 220 A CB 3.513 22.701 19.000 0.314 0.000 1.266 220 A HN 0.556 8.700 8.150 -0.009 0.000 0.407 221 D N 4.714 125.032 120.400 -0.136 0.000 2.336 221 D HA 0.168 nan 4.640 nan 0.000 0.249 221 D C 0.728 177.053 176.300 0.040 0.000 1.213 221 D CA -0.901 53.040 54.000 -0.098 0.000 0.870 221 D CB 0.149 41.053 40.800 0.172 0.000 1.076 221 D HN 0.264 8.662 8.370 0.047 0.000 0.483 222 I N 5.680 126.248 120.570 -0.003 0.000 2.226 222 I HA -0.459 nan 4.170 nan 0.000 0.245 222 I C 1.200 177.474 176.117 0.262 0.000 1.100 222 I CA 3.713 65.049 61.300 0.058 0.000 1.374 222 I CB 0.120 38.074 38.000 -0.076 0.000 1.057 222 I HN -0.284 7.863 8.210 -0.105 0.000 0.413 223 F N 0.276 120.358 119.950 0.220 0.000 2.118 223 F HA -0.248 nan 4.527 nan 0.000 0.293 223 F C 1.561 177.457 175.800 0.160 0.000 1.102 223 F CA 4.167 62.297 58.000 0.217 0.000 1.247 223 F CB 0.490 39.580 39.000 0.149 0.000 1.017 223 F HN -0.674 7.977 8.300 0.508 -0.046 0.475 224 L N -2.884 118.440 121.223 0.168 0.000 2.049 224 L HA -0.159 nan 4.340 nan 0.000 0.203 224 L C 2.223 179.095 176.870 0.003 0.000 1.074 224 L CA 2.434 57.296 54.840 0.037 0.000 0.749 224 L CB -1.007 41.122 42.059 0.117 0.000 0.907 224 L HN -0.159 8.561 8.230 0.424 -0.236 0.439 225 G N -2.974 105.876 108.800 0.083 0.000 2.545 225 G HA2 -0.051 nan 3.960 nan 0.000 0.212 225 G HA3 -0.051 nan 3.960 nan 0.000 0.212 225 G C 1.356 176.398 174.900 0.237 0.000 1.144 225 G CA 1.174 46.325 45.100 0.085 0.000 0.813 225 G HN -0.671 7.850 8.290 0.151 -0.141 0.531 226 V N 2.947 123.027 119.914 0.277 0.000 2.261 226 V HA -0.255 nan 4.120 nan 0.000 0.246 226 V C -0.730 175.571 176.094 0.345 0.000 1.047 226 V CA 5.988 68.520 62.300 0.386 0.000 1.015 226 V CB -2.394 29.651 31.823 0.370 0.000 0.642 226 V HN 0.299 8.626 8.190 0.229 0.000 0.446 227 P HA -0.311 nan 4.420 nan 0.000 0.220 227 P C 1.871 179.199 177.300 0.046 0.000 1.155 227 P CA 2.914 66.000 63.100 -0.023 0.000 0.880 227 P CB -0.539 31.066 31.700 -0.158 0.000 0.790 228 F N -2.328 117.606 119.950 -0.026 0.000 2.074 228 F HA -0.271 nan 4.527 nan 0.000 0.293 228 F C 1.847 177.646 175.800 -0.002 0.000 1.116 228 F CA 3.851 61.838 58.000 -0.021 0.000 1.212 228 F CB -0.213 38.783 39.000 -0.007 0.000 0.998 228 F HN -0.899 7.672 8.300 0.493 0.024 0.471 229 N N 0.021 118.922 118.700 0.335 0.000 2.272 229 N HA -0.378 nan 4.740 nan 0.000 0.185 229 N C 2.392 178.025 175.510 0.206 0.000 1.014 229 N CA 3.112 56.337 53.050 0.291 0.000 0.870 229 N CB 0.008 38.795 38.487 0.500 0.000 0.975 229 N HN -0.363 8.180 8.380 0.399 0.076 0.433 230 I N -0.547 120.136 120.570 0.188 0.000 2.202 230 I HA -0.438 nan 4.170 nan 0.000 0.242 230 I C 1.115 176.980 176.117 -0.420 0.000 1.091 230 I CA 4.129 65.383 61.300 -0.075 0.000 1.368 230 I CB -0.400 37.562 38.000 -0.064 0.000 1.058 230 I HN -0.200 8.116 8.210 0.240 0.038 0.410 231 A N -0.794 121.859 122.820 -0.278 0.000 1.969 231 A HA -0.271 nan 4.320 nan 0.000 0.218 231 A C 2.217 179.732 177.584 -0.115 0.000 1.169 231 A CA 3.298 55.211 52.037 -0.207 0.000 0.635 231 A CB -0.944 18.069 19.000 0.022 0.000 0.810 231 A HN -0.125 7.843 8.150 -0.158 0.087 0.445 232 S N 0.235 115.799 115.700 -0.227 0.000 2.383 232 S HA -0.267 nan 4.470 nan 0.000 0.227 232 S C 2.311 176.566 174.600 -0.575 0.000 1.026 232 S CA 3.881 61.864 58.200 -0.362 0.000 0.981 232 S CB -0.113 62.824 63.200 -0.438 0.000 0.818 232 S HN -0.311 7.888 8.310 -0.186 0.000 0.472 233 Y N 2.082 122.167 120.300 -0.359 0.000 2.337 233 Y HA -0.205 nan 4.550 nan 0.000 0.293 233 Y C 1.404 176.957 175.900 -0.578 0.000 1.123 233 Y CA 2.863 60.649 58.100 -0.522 0.000 1.201 233 Y CB -0.741 37.286 38.460 -0.722 0.000 1.011 233 Y HN -0.600 7.343 8.280 -0.561 0.000 0.545 234 A N 0.230 122.697 122.820 -0.589 0.000 1.898 234 A HA -0.269 nan 4.320 nan 0.000 0.216 234 A C 1.840 179.549 177.584 0.207 0.000 1.181 234 A CA 2.979 54.884 52.037 -0.220 0.000 0.620 234 A CB -0.877 17.825 19.000 -0.497 0.000 0.819 234 A HN 0.310 8.009 8.150 -0.751 0.000 0.442 235 L N -1.076 120.277 121.223 0.217 0.000 1.990 235 L HA -0.454 nan 4.340 nan 0.000 0.213 235 L C 1.859 178.800 176.870 0.119 0.000 1.072 235 L CA 3.143 58.082 54.840 0.165 0.000 0.755 235 L CB -0.146 41.899 42.059 -0.022 0.000 0.889 235 L HN 0.225 8.449 8.230 0.170 0.108 0.432 236 L N -2.521 118.719 121.223 0.029 0.000 2.051 236 L HA -0.553 nan 4.340 nan 0.000 0.214 236 L C 1.793 178.744 176.870 0.134 0.000 1.076 236 L CA 3.390 58.260 54.840 0.050 0.000 0.758 236 L CB -0.292 41.745 42.059 -0.037 0.000 0.890 236 L HN -0.307 7.885 8.230 -0.063 0.000 0.433 237 T N 0.053 114.707 114.554 0.168 0.000 2.867 237 T HA -0.263 nan 4.350 nan 0.000 0.268 237 T C 2.287 177.085 174.700 0.162 0.000 1.057 237 T CA 5.013 67.237 62.100 0.207 0.000 1.136 237 T CB -0.536 68.451 68.868 0.198 0.000 0.874 237 T HN -0.285 8.028 8.240 0.126 0.002 0.466 238 H N 2.435 121.571 119.070 0.110 0.000 2.333 238 H HA -0.124 nan 4.556 nan 0.000 0.302 238 H C 1.749 177.095 175.328 0.030 0.000 1.075 238 H CA 4.075 60.177 56.048 0.090 0.000 1.348 238 H CB -0.242 29.581 29.762 0.101 0.000 1.393 238 H HN -0.259 8.144 8.280 0.416 0.126 0.509 239 L N -1.046 120.236 121.223 0.099 0.000 2.017 239 L HA -0.428 nan 4.340 nan 0.000 0.208 239 L C 2.309 179.115 176.870 -0.106 0.000 1.073 239 L CA 3.528 58.323 54.840 -0.075 0.000 0.745 239 L CB -0.538 41.457 42.059 -0.106 0.000 0.894 239 L HN 0.041 8.357 8.230 0.143 0.000 0.432 240 V N -1.815 118.073 119.914 -0.044 0.000 2.295 240 V HA -0.495 nan 4.120 nan 0.000 0.246 240 V C 1.734 177.765 176.094 -0.105 0.000 1.049 240 V CA 4.304 66.536 62.300 -0.113 0.000 1.024 240 V CB -1.182 30.605 31.823 -0.061 0.000 0.648 240 V HN 0.377 8.588 8.190 0.036 0.000 0.447 241 A N -1.028 121.775 122.820 -0.029 0.000 1.865 241 A HA -0.393 nan 4.320 nan 0.000 0.217 241 A C 1.919 179.526 177.584 0.038 0.000 1.191 241 A CA 3.244 55.273 52.037 -0.013 0.000 0.623 241 A CB -0.841 18.163 19.000 0.006 0.000 0.826 241 A HN -0.510 7.651 8.150 0.017 0.000 0.444 242 H N -0.483 118.570 119.070 -0.028 0.000 2.357 242 H HA -0.375 nan 4.556 nan 0.000 0.296 242 H C 2.723 178.048 175.328 -0.005 0.000 1.108 242 H CA 3.840 59.893 56.048 0.008 0.000 1.273 242 H CB 0.157 29.922 29.762 0.006 0.000 1.367 242 H HN 0.144 8.517 8.280 0.154 0.000 0.498 243 E N -0.925 119.294 120.200 0.033 0.000 2.077 243 E HA -0.244 nan 4.350 nan 0.000 0.193 243 E C 1.107 177.665 176.600 -0.069 0.000 0.989 243 E CA 2.601 58.971 56.400 -0.050 0.000 0.800 243 E CB 0.209 29.809 29.700 -0.167 0.000 0.746 243 E HN -0.559 7.803 8.360 -0.003 -0.003 0.452 244 C N -3.696 115.548 119.300 -0.094 0.000 2.673 244 C HA 0.145 nan 4.460 nan 0.000 0.274 244 C C 0.573 175.509 174.990 -0.091 0.000 1.276 244 C CA -0.317 58.635 59.018 -0.109 0.000 1.701 244 C CB -0.968 26.683 27.740 -0.148 0.000 1.836 244 C HN -0.426 7.669 8.230 -0.096 0.078 0.596 245 G N 0.446 109.204 108.800 -0.070 0.000 2.248 245 G HA2 -0.389 nan 3.960 nan 0.000 0.263 245 G HA3 -0.389 nan 3.960 nan 0.000 0.263 245 G C -1.223 173.648 174.900 -0.049 0.000 1.082 245 G CA 0.478 45.537 45.100 -0.068 0.000 0.863 245 G HN -0.248 7.956 8.290 -0.054 0.054 0.495 246 L N -3.207 117.998 121.223 -0.031 0.000 2.309 246 L HA 0.413 nan 4.340 nan 0.000 0.261 246 L C -0.688 176.184 176.870 0.003 0.000 1.021 246 L CA -1.416 53.412 54.840 -0.021 0.000 0.823 246 L CB 2.507 44.544 42.059 -0.037 0.000 1.366 246 L HN -0.483 7.736 8.230 -0.018 0.000 0.423 247 E N 0.018 120.222 120.200 0.007 0.000 2.280 247 E HA 0.245 nan 4.350 nan 0.000 0.264 247 E C -1.441 175.162 176.600 0.005 0.000 1.064 247 E CA -1.069 55.339 56.400 0.014 0.000 0.900 247 E CB 2.720 32.435 29.700 0.024 0.000 1.123 247 E HN 0.002 8.364 8.360 0.004 0.000 0.418 248 V N -0.778 119.127 119.914 -0.015 0.000 2.398 248 V HA 0.536 nan 4.120 nan 0.000 0.286 248 V C -0.691 175.415 176.094 0.020 0.000 1.026 248 V CA -1.219 61.056 62.300 -0.042 0.000 0.868 248 V CB 0.419 32.114 31.823 -0.214 0.000 0.982 248 V HN 0.183 8.372 8.190 -0.003 0.000 0.443 249 G N 6.653 115.489 108.800 0.060 0.000 2.766 249 G HA2 0.518 nan 3.960 nan 0.000 0.206 249 G HA3 0.518 nan 3.960 nan 0.000 0.206 249 G C -1.547 173.415 174.900 0.103 0.000 2.072 249 G CA -0.394 44.756 45.100 0.084 0.000 0.798 249 G HN 0.584 8.915 8.290 0.069 0.000 0.703 250 E N -0.950 119.321 120.200 0.119 0.000 2.378 250 E HA 0.851 nan 4.350 nan 0.000 0.265 250 E C -1.970 174.760 176.600 0.217 0.000 0.932 250 E CA -2.251 54.236 56.400 0.145 0.000 0.795 250 E CB 4.242 33.983 29.700 0.068 0.000 1.296 250 E HN -0.159 8.273 8.360 0.120 0.000 0.438 251 F N 1.100 121.130 119.950 0.133 0.000 2.482 251 F HA 0.725 nan 4.527 nan 0.000 0.331 251 F C -2.571 173.314 175.800 0.140 0.000 1.115 251 F CA -1.706 56.371 58.000 0.128 0.000 0.955 251 F CB 2.943 42.041 39.000 0.164 0.000 1.136 251 F HN 0.489 9.001 8.300 0.354 0.000 0.452 252 I N 6.450 126.666 120.570 -0.591 0.000 2.404 252 I HA 0.493 nan 4.170 nan 0.000 0.293 252 I C -2.403 173.265 176.117 -0.748 0.000 0.992 252 I CA -1.017 59.949 61.300 -0.556 0.000 1.149 252 I CB 2.748 40.572 38.000 -0.294 0.000 1.315 252 I HN 0.823 8.805 8.210 -0.379 0.000 0.446 253 H N 8.572 127.230 119.070 -0.687 0.000 2.638 253 H HA 0.495 nan 4.556 nan 0.000 0.317 253 H C -1.131 173.834 175.328 -0.604 0.000 1.006 253 H CA -2.348 53.347 56.048 -0.587 0.000 1.222 253 H CB 2.811 32.401 29.762 -0.286 0.000 1.419 253 H HN 0.741 8.814 8.280 -0.345 0.000 0.489 254 T N 8.865 123.185 114.554 -0.391 0.000 2.794 254 T HA 0.491 nan 4.350 nan 0.000 0.280 254 T C -1.477 172.806 174.700 -0.694 0.000 0.987 254 T CA -0.238 61.630 62.100 -0.386 0.000 0.993 254 T CB 1.139 69.924 68.868 -0.140 0.000 0.939 254 T HN 0.985 8.945 8.240 -0.296 0.102 0.449 255 F N 4.392 124.225 119.950 -0.195 0.000 2.450 255 F HA 0.649 nan 4.527 nan 0.000 0.332 255 F C -0.367 175.244 175.800 -0.315 0.000 1.093 255 F CA -1.457 56.402 58.000 -0.236 0.000 1.003 255 F CB 2.151 41.084 39.000 -0.111 0.000 1.151 255 F HN 0.941 9.114 8.300 -0.044 0.101 0.474 256 G N 1.237 109.964 108.800 -0.123 0.000 2.568 256 G HA2 -0.075 nan 3.960 nan 0.000 0.212 256 G HA3 -0.075 nan 3.960 nan 0.000 0.212 256 G C -1.570 173.530 174.900 0.334 0.000 1.821 256 G CA -0.143 44.969 45.100 0.020 0.000 0.904 256 G HN 0.385 8.616 8.290 -0.099 0.000 0.566 257 D N 2.427 123.067 120.400 0.399 0.000 2.441 257 D HA 0.157 nan 4.640 nan 0.000 0.221 257 D C -1.633 174.833 176.300 0.277 0.000 1.156 257 D CA -1.367 52.857 54.000 0.374 0.000 0.896 257 D CB 0.422 41.390 40.800 0.281 0.000 1.028 257 D HN -0.420 8.043 8.370 0.329 0.104 0.509 258 A N 5.168 128.051 122.820 0.105 0.000 2.331 258 A HA 0.710 nan 4.320 nan 0.000 0.283 258 A C -2.021 175.518 177.584 -0.074 0.000 1.142 258 A CA -0.502 51.458 52.037 -0.129 0.000 0.812 258 A CB 1.352 20.074 19.000 -0.464 0.000 1.074 258 A HN -0.096 8.111 8.150 0.094 0.000 0.497 259 H N -1.371 117.612 119.070 -0.146 0.000 3.029 259 H HA 0.762 nan 4.556 nan 0.000 0.358 259 H C -2.494 172.716 175.328 -0.197 0.000 1.129 259 H CA -1.749 54.186 56.048 -0.188 0.000 1.230 259 H CB 3.087 32.703 29.762 -0.244 0.000 1.827 259 H HN 0.551 8.554 8.280 -0.462 0.000 0.530 260 L N 1.125 122.330 121.223 -0.030 0.000 2.344 260 L HA 0.424 nan 4.340 nan 0.000 0.272 260 L C -2.259 174.545 176.870 -0.110 0.000 1.035 260 L CA -2.415 52.434 54.840 0.017 0.000 0.807 260 L CB 3.196 45.304 42.059 0.081 0.000 1.237 260 L HN 0.622 8.855 8.230 0.006 0.000 0.442 261 Y N 0.020 120.257 120.300 -0.105 0.000 2.487 261 Y HA 0.275 nan 4.550 nan 0.000 0.337 261 Y C 1.665 177.442 175.900 -0.206 0.000 1.076 261 Y CA -0.746 57.189 58.100 -0.275 0.000 1.115 261 Y CB 1.574 39.712 38.460 -0.538 0.000 1.235 261 Y HN -0.048 8.335 8.280 0.171 0.000 0.468 262 V N -1.000 118.901 119.914 -0.020 0.000 2.720 262 V HA -0.412 nan 4.120 nan 0.000 0.256 262 V C 1.468 177.576 176.094 0.024 0.000 1.082 262 V CA 3.220 65.533 62.300 0.022 0.000 1.101 262 V CB -0.987 30.813 31.823 -0.039 0.000 0.693 262 V HN 0.052 8.168 8.190 -0.123 0.000 0.479 263 N N -0.504 118.174 118.700 -0.036 0.000 2.289 263 N HA -0.273 nan 4.740 nan 0.000 0.184 263 N C 0.840 176.396 175.510 0.077 0.000 1.016 263 N CA 2.555 55.587 53.050 -0.030 0.000 0.872 263 N CB -0.152 38.249 38.487 -0.143 0.000 0.973 263 N HN 0.309 8.623 8.380 -0.055 0.032 0.433 264 H N -3.152 115.912 119.070 -0.011 0.000 2.469 264 H HA 0.250 nan 4.556 nan 0.000 0.286 264 H C -0.313 174.947 175.328 -0.114 0.000 1.106 264 H CA -1.338 54.626 56.048 -0.140 0.000 1.055 264 H CB 0.293 30.007 29.762 -0.080 0.000 1.618 264 H HN 0.108 8.190 8.280 0.010 0.205 0.559 265 L N -0.417 120.830 121.223 0.039 0.000 2.357 265 L HA -0.145 nan 4.340 nan 0.000 0.211 265 L C 0.195 177.060 176.870 -0.009 0.000 1.075 265 L CA 2.326 57.180 54.840 0.024 0.000 0.830 265 L CB 0.661 42.747 42.059 0.045 0.000 0.996 265 L HN -0.907 7.351 8.230 0.046 0.000 0.467 266 D N -1.099 119.292 120.400 -0.014 0.000 2.123 266 D HA -0.257 nan 4.640 nan 0.000 0.200 266 D C 2.109 178.380 176.300 -0.048 0.000 0.976 266 D CA 3.598 57.586 54.000 -0.019 0.000 0.831 266 D CB -0.814 39.981 40.800 -0.009 0.000 0.974 266 D HN 0.323 8.690 8.370 -0.005 0.000 0.469 267 Q N -1.152 118.582 119.800 -0.110 0.000 2.119 267 Q HA -0.220 nan 4.340 nan 0.000 0.201 267 Q C 2.409 178.329 176.000 -0.134 0.000 0.972 267 Q CA 2.969 58.661 55.803 -0.185 0.000 0.847 267 Q CB -0.300 28.183 28.738 -0.425 0.000 0.903 267 Q HN 0.041 8.233 8.270 -0.112 0.010 0.433 268 I N -0.751 119.764 120.570 -0.092 0.000 2.394 268 I HA -0.393 nan 4.170 nan 0.000 0.251 268 I C 0.798 176.965 176.117 0.085 0.000 1.136 268 I CA 1.948 63.323 61.300 0.125 0.000 1.425 268 I CB 0.026 38.123 38.000 0.162 0.000 1.079 268 I HN -0.670 7.466 8.210 -0.123 0.000 0.425 269 K N -0.193 120.221 120.400 0.023 0.000 2.063 269 K HA -0.456 nan 4.320 nan 0.000 0.208 269 K C 2.032 178.638 176.600 0.011 0.000 1.048 269 K CA 3.302 59.595 56.287 0.010 0.000 0.928 269 K CB -0.586 31.911 32.500 -0.005 0.000 0.713 269 K HN -0.595 7.626 8.250 -0.001 0.028 0.442 270 E N -2.075 118.133 120.200 0.012 0.000 2.085 270 E HA -0.367 nan 4.350 nan 0.000 0.194 270 E C 2.354 178.961 176.600 0.011 0.000 0.994 270 E CA 3.021 59.425 56.400 0.007 0.000 0.801 270 E CB -0.164 29.543 29.700 0.012 0.000 0.743 270 E HN -0.596 7.762 8.360 0.006 0.005 0.453 271 Q N -0.637 119.206 119.800 0.071 0.000 2.045 271 Q HA -0.315 nan 4.340 nan 0.000 0.206 271 Q C 2.967 178.969 176.000 0.004 0.000 0.991 271 Q CA 3.040 58.890 55.803 0.078 0.000 0.851 271 Q CB -0.111 28.750 28.738 0.206 0.000 0.911 271 Q HN -0.409 7.811 8.270 0.107 0.114 0.418 272 L N -1.612 119.632 121.223 0.036 0.000 2.263 272 L HA -0.240 nan 4.340 nan 0.000 0.216 272 L C 1.669 178.522 176.870 -0.027 0.000 1.111 272 L CA 2.713 57.562 54.840 0.014 0.000 0.773 272 L CB -0.676 41.394 42.059 0.018 0.000 0.906 272 L HN 0.011 8.285 8.230 0.069 -0.003 0.439 273 S N -2.299 113.367 115.700 -0.055 0.000 2.522 273 S HA -0.138 nan 4.470 nan 0.000 0.227 273 S C 0.694 175.219 174.600 -0.124 0.000 0.986 273 S CA 1.154 59.314 58.200 -0.067 0.000 0.929 273 S CB 0.712 63.878 63.200 -0.057 0.000 0.769 273 S HN -0.479 7.674 8.310 -0.051 0.126 0.529 274 R N 1.667 122.028 120.500 -0.231 0.000 2.531 274 R HA 0.038 nan 4.340 nan 0.000 0.273 274 R C -0.604 175.608 176.300 -0.147 0.000 1.070 274 R CA 0.058 55.907 56.100 -0.418 0.000 1.112 274 R CB 1.203 30.888 30.300 -1.025 0.000 1.049 274 R HN -0.358 7.636 8.270 -0.211 0.150 0.508 275 T N 0.179 114.732 114.554 -0.001 0.000 2.809 275 T HA 0.464 nan 4.350 nan 0.000 0.284 275 T C -1.944 172.871 174.700 0.192 0.000 0.992 275 T CA -3.481 58.676 62.100 0.096 0.000 0.957 275 T CB -0.111 68.812 68.868 0.091 0.000 0.942 275 T HN 0.314 8.584 8.240 0.051 0.000 0.439 276 P HA 0.050 nan 4.420 nan 0.000 0.268 276 P C -1.183 176.210 177.300 0.156 0.000 1.204 276 P CA -0.261 62.949 63.100 0.184 0.000 0.768 276 P CB 0.632 32.420 31.700 0.146 0.000 0.842 277 R N 3.121 123.704 120.500 0.139 0.000 2.531 277 R HA 0.360 nan 4.340 nan 0.000 0.260 277 R C -1.555 174.784 176.300 0.064 0.000 1.144 277 R CA -2.276 53.860 56.100 0.061 0.000 1.171 277 R CB -0.432 29.849 30.300 -0.032 0.000 1.199 277 R HN -0.310 8.059 8.270 0.166 0.000 0.594 278 P HA -0.193 nan 4.420 nan 0.000 0.266 278 P C -1.753 175.593 177.300 0.077 0.000 1.186 278 P CA 0.595 63.727 63.100 0.053 0.000 0.767 278 P CB 0.266 31.986 31.700 0.033 0.000 0.820 279 A N 1.895 124.761 122.820 0.077 0.000 2.366 279 A HA 0.299 nan 4.320 nan 0.000 0.272 279 A C -1.716 175.912 177.584 0.074 0.000 1.135 279 A CA -2.684 49.403 52.037 0.082 0.000 0.804 279 A CB -0.223 18.825 19.000 0.080 0.000 1.064 279 A HN 0.136 8.327 8.150 0.069 0.000 0.499 280 P HA 0.297 nan 4.420 nan 0.000 0.274 280 P C -1.214 176.080 177.300 -0.009 0.000 1.260 280 P CA -0.483 62.622 63.100 0.007 0.000 0.793 280 P CB 0.811 32.440 31.700 -0.118 0.000 1.048 281 T N -1.087 113.421 114.554 -0.078 0.000 2.916 281 T HA 0.372 nan 4.350 nan 0.000 0.292 281 T C -1.567 173.019 174.700 -0.189 0.000 1.064 281 T CA -0.659 61.404 62.100 -0.062 0.000 1.011 281 T CB 2.943 71.796 68.868 -0.024 0.000 1.152 281 T HN 0.285 8.447 8.240 -0.130 0.000 0.510 282 L N 1.182 122.307 121.223 -0.163 0.000 2.431 282 L HA 0.653 nan 4.340 nan 0.000 0.266 282 L C -1.878 174.928 176.870 -0.107 0.000 0.978 282 L CA -0.957 53.722 54.840 -0.267 0.000 0.822 282 L CB 3.176 44.941 42.059 -0.490 0.000 1.310 282 L HN 0.164 8.363 8.230 -0.052 0.000 0.409 283 Q N 5.473 125.206 119.800 -0.111 0.000 2.337 283 Q HA 0.339 nan 4.340 nan 0.000 0.270 283 Q C -2.584 173.373 176.000 -0.071 0.000 1.043 283 Q CA -1.410 54.361 55.803 -0.053 0.000 0.794 283 Q CB 4.202 32.907 28.738 -0.055 0.000 1.281 283 Q HN 0.744 8.919 8.270 -0.159 0.000 0.446 284 L N 4.022 125.212 121.223 -0.055 0.000 2.346 284 L HA 0.414 nan 4.340 nan 0.000 0.274 284 L C -0.772 176.027 176.870 -0.119 0.000 1.007 284 L CA -1.376 53.392 54.840 -0.120 0.000 0.818 284 L CB 2.873 44.791 42.059 -0.234 0.000 1.284 284 L HN -0.002 8.224 8.230 -0.006 0.000 0.424 285 N N 4.260 122.825 118.700 -0.226 0.000 2.374 285 N HA -0.071 nan 4.740 nan 0.000 0.269 285 N C -0.942 174.550 175.510 -0.030 0.000 1.310 285 N CA -0.657 52.272 53.050 -0.201 0.000 0.877 285 N CB 0.567 38.815 38.487 -0.399 0.000 1.096 285 N HN 0.239 8.326 8.380 -0.314 0.104 0.484 286 P HA 0.117 nan 4.420 nan 0.000 0.251 286 P C 0.186 177.546 177.300 0.099 0.000 1.223 286 P CA 1.085 64.325 63.100 0.233 0.000 0.796 286 P CB 0.746 32.560 31.700 0.190 0.000 1.068 287 D N -0.366 120.056 120.400 0.037 0.000 2.120 287 D HA -0.113 nan 4.640 nan 0.000 0.202 287 D C 0.027 176.340 176.300 0.021 0.000 0.972 287 D CA 2.154 56.198 54.000 0.073 0.000 0.837 287 D CB 0.266 41.088 40.800 0.037 0.000 0.989 287 D HN 0.088 8.746 8.370 -0.006 -0.291 0.469 288 K N -1.066 119.294 120.400 -0.066 0.000 2.249 288 K HA -0.012 nan 4.320 nan 0.000 0.280 288 K C -1.817 174.692 176.600 -0.151 0.000 1.033 288 K CA 0.268 56.565 56.287 0.017 0.000 0.946 288 K CB 0.823 33.323 32.500 -0.001 0.000 1.005 288 K HN -0.756 7.597 8.250 -0.089 -0.156 0.469 289 H N 1.184 120.435 119.070 0.302 0.000 2.689 289 H HA 0.150 nan 4.556 nan 0.000 0.346 289 H C -1.826 173.586 175.328 0.140 0.000 1.037 289 H CA -0.265 55.909 56.048 0.209 0.000 1.234 289 H CB 1.319 31.104 29.762 0.038 0.000 1.572 289 H HN -0.059 8.342 8.280 0.201 0.000 0.524 290 D N 3.909 124.332 120.400 0.039 0.000 3.357 290 D HA -0.119 nan 4.640 nan 0.000 0.161 290 D C 0.036 176.201 176.300 -0.225 0.000 1.001 290 D CA 0.113 54.072 54.000 -0.069 0.000 1.619 290 D CB -0.705 40.132 40.800 0.063 0.000 1.459 290 D HN 0.014 8.336 8.370 -0.080 0.000 0.714 291 I N -2.148 118.085 120.570 -0.561 0.000 2.493 291 I HA -0.178 nan 4.170 nan 0.000 0.254 291 I C 0.811 176.717 176.117 -0.351 0.000 1.160 291 I CA 3.119 63.972 61.300 -0.745 0.000 1.445 291 I CB -0.228 37.325 38.000 -0.745 0.000 1.086 291 I HN -0.407 7.658 8.210 -0.601 -0.216 0.433 292 F N -3.302 116.603 119.950 -0.075 0.000 2.641 292 F HA -0.188 nan 4.527 nan 0.000 0.298 292 F C 0.832 176.580 175.800 -0.086 0.000 1.146 292 F CA 0.534 58.472 58.000 -0.103 0.000 1.464 292 F CB -0.926 38.010 39.000 -0.107 0.000 1.101 292 F HN -0.136 7.784 8.300 -0.688 -0.033 0.585 293 D N -2.135 118.376 120.400 0.184 0.000 2.360 293 D HA 0.099 nan 4.640 nan 0.000 0.210 293 D C -0.376 176.130 176.300 0.342 0.000 1.047 293 D CA 0.998 55.132 54.000 0.224 0.000 0.854 293 D CB 1.471 42.400 40.800 0.215 0.000 0.936 293 D HN -0.199 8.129 8.370 0.128 0.119 0.514 294 F N 0.278 120.267 119.950 0.064 0.000 2.440 294 F HA -0.116 nan 4.527 nan 0.000 0.323 294 F C -1.263 174.615 175.800 0.129 0.000 1.192 294 F CA 0.608 58.643 58.000 0.058 0.000 1.252 294 F CB 0.718 39.730 39.000 0.020 0.000 1.214 294 F HN -0.486 7.901 8.300 0.428 0.171 0.578 295 D N -0.280 120.221 120.400 0.170 0.000 2.599 295 D HA 0.052 nan 4.640 nan 0.000 0.252 295 D C 0.609 176.933 176.300 0.039 0.000 1.232 295 D CA -1.114 52.984 54.000 0.163 0.000 0.819 295 D CB 2.330 43.216 40.800 0.143 0.000 1.401 295 D HN -0.261 8.099 8.370 -0.017 0.000 0.429 296 M N 1.007 120.606 119.600 -0.001 0.000 2.422 296 M HA -0.504 nan 4.480 nan 0.000 0.252 296 M C 1.282 177.524 176.300 -0.097 0.000 1.058 296 M CA 3.348 58.584 55.300 -0.106 0.000 1.060 296 M CB -0.038 32.459 32.600 -0.172 0.000 1.305 296 M HN 0.360 8.675 8.290 0.042 0.000 0.435 297 K N -2.811 117.539 120.400 -0.084 0.000 2.147 297 K HA -0.270 nan 4.320 nan 0.000 0.205 297 K C 1.871 178.392 176.600 -0.132 0.000 1.049 297 K CA 2.192 58.424 56.287 -0.093 0.000 0.936 297 K CB -0.292 32.161 32.500 -0.078 0.000 0.722 297 K HN -0.693 7.678 8.250 -0.061 -0.158 0.446 298 D N -2.587 117.693 120.400 -0.201 0.000 2.392 298 D HA -0.026 nan 4.640 nan 0.000 0.228 298 D C -1.082 175.053 176.300 -0.275 0.000 1.003 298 D CA 1.884 55.672 54.000 -0.353 0.000 0.917 298 D CB 0.386 40.753 40.800 -0.722 0.000 0.890 298 D HN -0.113 8.112 8.370 -0.175 0.040 0.532 299 I N -1.231 119.258 120.570 -0.135 0.000 2.521 299 I HA 0.173 nan 4.170 nan 0.000 0.277 299 I C -2.204 173.901 176.117 -0.020 0.000 1.054 299 I CA -0.859 60.405 61.300 -0.060 0.000 1.117 299 I CB 0.991 38.977 38.000 -0.023 0.000 1.217 299 I HN -0.932 7.112 8.210 -0.116 0.097 0.469 300 K N 5.624 125.986 120.400 -0.064 0.000 2.123 300 K HA 0.386 nan 4.320 nan 0.000 0.259 300 K C -2.042 174.443 176.600 -0.192 0.000 0.960 300 K CA -2.434 53.801 56.287 -0.086 0.000 0.872 300 K CB 2.670 35.115 32.500 -0.092 0.000 1.079 300 K HN 0.187 8.384 8.250 -0.089 0.000 0.440 301 L N 3.520 124.564 121.223 -0.299 0.000 2.316 301 L HA 0.430 nan 4.340 nan 0.000 0.280 301 L C -1.371 175.316 176.870 -0.305 0.000 1.006 301 L CA -1.298 53.221 54.840 -0.534 0.000 0.836 301 L CB 0.873 42.274 42.059 -1.097 0.000 1.221 301 L HN 0.272 8.372 8.230 -0.218 0.000 0.418 302 L N 5.238 126.328 121.223 -0.222 0.000 2.322 302 L HA 0.287 nan 4.340 nan 0.000 0.279 302 L C -0.644 176.178 176.870 -0.081 0.000 1.036 302 L CA -1.010 53.757 54.840 -0.123 0.000 0.807 302 L CB 1.206 43.212 42.059 -0.087 0.000 1.226 302 L HN 0.558 8.532 8.230 -0.245 0.109 0.433 303 N N -3.202 115.477 118.700 -0.037 0.000 2.816 303 N HA -0.460 nan 4.740 nan 0.000 0.247 303 N C -1.737 173.806 175.510 0.056 0.000 1.100 303 N CA 0.955 54.002 53.050 -0.005 0.000 0.687 303 N CB -1.663 36.820 38.487 -0.007 0.000 1.003 303 N HN 0.450 8.803 8.380 -0.044 0.000 0.554 304 Y N -0.322 119.901 120.300 -0.127 0.000 2.341 304 Y HA 0.074 nan 4.550 nan 0.000 0.340 304 Y C -1.503 174.330 175.900 -0.112 0.000 0.997 304 Y CA -1.267 56.755 58.100 -0.129 0.000 1.149 304 Y CB 0.613 38.965 38.460 -0.180 0.000 1.171 304 Y HN -0.582 7.737 8.280 0.065 0.000 0.494 305 D N 8.822 128.999 120.400 -0.372 0.000 2.408 305 D HA 0.383 nan 4.640 nan 0.000 0.261 305 D C -2.175 173.817 176.300 -0.513 0.000 1.190 305 D CA -3.683 50.068 54.000 -0.415 0.000 0.910 305 D CB 1.351 42.007 40.800 -0.240 0.000 1.097 305 D HN 0.173 8.441 8.370 -0.171 0.000 0.522 306 P HA 0.339 nan 4.420 nan 0.000 0.286 306 P C -1.317 175.819 177.300 -0.273 0.000 1.261 306 P CA -0.921 61.900 63.100 -0.465 0.000 0.821 306 P CB 1.120 32.519 31.700 -0.502 0.000 1.013 307 Y N 2.602 122.834 120.300 -0.112 0.000 2.336 307 Y HA -0.012 nan 4.550 nan 0.000 0.331 307 Y C -1.465 174.406 175.900 -0.048 0.000 1.211 307 Y CA -0.513 57.554 58.100 -0.056 0.000 1.346 307 Y CB -0.472 37.979 38.460 -0.016 0.000 1.271 307 Y HN 0.470 8.800 8.280 0.084 0.000 0.538 308 P HA -0.228 nan 4.420 nan 0.000 0.267 308 P C -1.747 175.611 177.300 0.096 0.000 1.175 308 P CA 0.850 64.008 63.100 0.096 0.000 0.763 308 P CB 0.604 32.365 31.700 0.100 0.000 0.795 309 A N 2.575 125.438 122.820 0.071 0.000 2.354 309 A HA 0.167 nan 4.320 nan 0.000 0.281 309 A C -0.305 177.346 177.584 0.112 0.000 1.174 309 A CA -0.362 51.725 52.037 0.083 0.000 0.828 309 A CB 0.615 19.653 19.000 0.063 0.000 1.099 309 A HN 0.128 8.310 8.150 0.054 0.000 0.516 310 I N 1.895 122.566 120.570 0.168 0.000 2.371 310 I HA -0.076 nan 4.170 nan 0.000 0.290 310 I C -0.242 176.022 176.117 0.244 0.000 1.028 310 I CA -0.409 61.018 61.300 0.211 0.000 1.345 310 I CB 0.859 39.045 38.000 0.310 0.000 1.407 310 I HN 0.215 8.529 8.210 0.174 0.000 0.501 311 K N 6.851 127.331 120.400 0.133 0.000 2.402 311 K HA -0.091 nan 4.320 nan 0.000 0.279 311 K C -0.428 176.208 176.600 0.059 0.000 1.082 311 K CA 0.416 56.758 56.287 0.093 0.000 1.080 311 K CB -0.197 32.335 32.500 0.054 0.000 0.899 311 K HN 0.266 8.578 8.250 0.102 0.000 0.469 312 A N 6.471 129.349 122.820 0.098 0.000 2.922 312 A HA 0.186 nan 4.320 nan 0.000 0.298 312 A C -1.765 175.834 177.584 0.025 0.000 1.588 312 A CA -2.583 49.489 52.037 0.058 0.000 1.288 312 A CB -0.658 18.422 19.000 0.133 0.000 1.130 312 A HN 0.267 8.489 8.150 0.119 0.000 0.557 313 P HA -0.161 nan 4.420 nan 0.000 0.251 313 P C -0.967 176.378 177.300 0.075 0.000 1.154 313 P CA 0.006 63.136 63.100 0.050 0.000 0.805 313 P CB -0.502 31.235 31.700 0.063 0.000 0.759 314 V N 3.110 123.044 119.914 0.033 0.000 4.164 314 V HA -0.203 nan 4.120 nan 0.000 0.262 314 V C -1.010 174.999 176.094 -0.141 0.000 0.858 314 V CA 0.616 62.916 62.300 0.000 0.000 0.792 314 V CB 1.050 32.856 31.823 -0.028 0.000 1.143 314 V HN -0.009 8.199 8.190 0.028 0.000 0.368 315 A N -1.386 121.242 122.820 -0.320 0.000 2.939 315 A HA 0.298 nan 4.320 nan 0.000 0.207 315 A C -1.034 176.359 177.584 -0.318 0.000 1.881 315 A CA 0.169 51.937 52.037 -0.449 0.000 1.796 315 A CB 1.303 19.944 19.000 -0.598 0.000 1.411 315 A HN -0.017 7.981 8.150 -0.253 0.000 0.422 316 V N 0.000 119.779 119.914 -0.225 0.000 2.409 316 V HA 0.000 nan 4.120 nan 0.000 0.244 316 V CA 0.000 62.206 62.300 -0.156 0.000 1.235 316 V CB 0.000 31.722 31.823 -0.169 0.000 1.184 316 V HN 0.000 8.086 8.190 -0.173 0.000 0.556