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 3lvc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSKGAELFTG IVPILIELNG DVNGHKFSVS GEGEGDATYG KLTLKFICTT DATA SEQUENCE GKLPVPWPTL VTTLXXXVQC FSRYPDHMKQ HDFFKSAMPE GYIQERTIFF DATA SEQUENCE EDDGNYKSRA EVKFEGDTLV NRIELTGTDF KEDGNILGNK MEYNYNAHNV DATA SEQUENCE YIMTDKAKNG IKVNFKIRHN IEDGSVQLAD HYQQNTPIGD GPVLLPDNHY DATA SEQUENCE LSTQSALSKD PNEKRDHMIY FEFVTAAAI 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 0.000 176.251 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.066 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 S N 2.488 118.125 115.700 -0.105 0.000 2.560 2 S HA 0.378 4.847 4.470 -0.001 0.000 0.284 2 S C -0.560 173.954 174.600 -0.144 0.000 1.327 2 S CA -0.229 57.898 58.200 -0.122 0.000 1.055 2 S CB -0.027 63.082 63.200 -0.152 0.000 0.868 2 S HN 0.464 nan 8.310 nan 0.000 0.506 3 K N 0.599 120.933 120.400 -0.109 0.000 2.533 3 K HA 0.743 5.062 4.320 -0.001 0.000 0.272 3 K C 0.467 177.039 176.600 -0.048 0.000 0.985 3 K CA -0.681 55.550 56.287 -0.093 0.000 0.876 3 K CB 0.844 33.305 32.500 -0.065 0.000 1.452 3 K HN 0.720 nan 8.250 nan 0.000 0.439 4 G N 0.810 109.604 108.800 -0.010 0.000 2.596 4 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.295 4 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.295 4 G C 0.923 175.908 174.900 0.141 0.000 1.240 4 G CA 0.951 46.073 45.100 0.037 0.000 0.985 4 G HN 1.203 nan 8.290 nan 0.000 0.555 5 A N -0.346 122.526 122.820 0.088 0.000 2.172 5 A HA 0.156 4.476 4.320 -0.001 0.000 0.216 5 A C 2.044 179.730 177.584 0.169 0.000 1.154 5 A CA 2.148 54.275 52.037 0.150 0.000 0.701 5 A CB -0.506 18.503 19.000 0.015 0.000 0.789 5 A HN 0.772 nan 8.150 nan 0.000 0.465 6 E N -0.099 120.142 120.200 0.068 0.000 2.204 6 E HA -0.132 4.218 4.350 -0.001 0.000 0.195 6 E C 1.341 177.925 176.600 -0.026 0.000 0.990 6 E CA 0.880 57.288 56.400 0.013 0.000 0.821 6 E CB -0.285 29.395 29.700 -0.034 0.000 0.750 6 E HN 0.662 nan 8.360 nan 0.000 0.477 7 L N -0.398 120.779 121.223 -0.077 0.000 2.551 7 L HA -0.029 4.310 4.340 -0.001 0.000 0.228 7 L C 0.884 177.506 176.870 -0.413 0.000 1.153 7 L CA 0.499 55.119 54.840 -0.366 0.000 0.851 7 L CB 0.120 41.738 42.059 -0.736 0.000 0.959 7 L HN 0.104 nan 8.230 nan 0.000 0.451 8 F N -2.052 117.920 119.950 0.036 0.000 2.683 8 F HA 0.058 4.584 4.527 -0.002 0.000 0.306 8 F C 2.173 178.026 175.800 0.089 0.000 1.102 8 F CA 0.118 58.173 58.000 0.092 0.000 1.244 8 F CB -0.107 38.913 39.000 0.033 0.000 1.029 8 F HN -0.022 nan 8.300 nan 0.000 0.545 9 T N -2.625 112.027 114.554 0.163 0.000 3.035 9 T HA 0.216 4.565 4.350 -0.001 0.000 0.268 9 T C 1.276 176.043 174.700 0.112 0.000 1.109 9 T CA 0.853 63.022 62.100 0.115 0.000 1.119 9 T CB -0.219 68.686 68.868 0.062 0.000 0.900 9 T HN 0.198 nan 8.240 nan 0.000 0.503 10 G N 0.807 109.677 108.800 0.116 0.000 3.122 10 G HA2 0.604 4.563 3.960 -0.001 0.000 0.180 10 G HA3 0.604 4.563 3.960 -0.001 0.000 0.180 10 G C -0.896 174.096 174.900 0.153 0.000 1.279 10 G CA -0.976 44.193 45.100 0.114 0.000 0.987 10 G HN 0.247 nan 8.290 nan 0.000 0.589 11 I N 1.231 121.871 120.570 0.117 0.000 2.342 11 I HA 0.351 4.520 4.170 -0.001 0.000 0.291 11 I C -0.249 175.930 176.117 0.103 0.000 1.010 11 I CA -0.531 60.834 61.300 0.108 0.000 1.308 11 I CB 0.817 38.852 38.000 0.059 0.000 1.400 11 I HN -0.104 nan 8.210 nan 0.000 0.488 12 V N 8.913 128.913 119.914 0.143 0.000 2.417 12 V HA 0.366 4.485 4.120 -0.001 0.000 0.291 12 V C -2.168 173.962 176.094 0.059 0.000 1.024 12 V CA -1.772 60.626 62.300 0.164 0.000 0.861 12 V CB 1.891 33.933 31.823 0.365 0.000 0.985 12 V HN 0.581 nan 8.190 nan 0.000 0.436 13 P HA 0.386 nan 4.420 nan 0.000 0.271 13 P C -0.795 176.483 177.300 -0.038 0.000 1.218 13 P CA 0.043 63.126 63.100 -0.027 0.000 0.780 13 P CB 0.743 32.436 31.700 -0.013 0.000 0.901 14 I N 2.084 122.600 120.570 -0.091 0.000 2.608 14 I HA 0.455 4.624 4.170 -0.001 0.000 0.295 14 I C -0.534 175.533 176.117 -0.083 0.000 1.049 14 I CA -1.028 60.222 61.300 -0.084 0.000 1.063 14 I CB 2.038 39.954 38.000 -0.141 0.000 1.248 14 I HN 0.145 nan 8.210 nan 0.000 0.424 15 L N 7.314 128.505 121.223 -0.054 0.000 2.385 15 L HA 0.682 5.021 4.340 -0.001 0.000 0.273 15 L C -1.346 175.524 176.870 0.001 0.000 0.990 15 L CA -0.097 54.720 54.840 -0.038 0.000 0.821 15 L CB 1.631 43.673 42.059 -0.028 0.000 1.279 15 L HN 0.427 nan 8.230 nan 0.000 0.412 16 I N 4.189 124.780 120.570 0.035 0.000 2.509 16 I HA 0.548 4.718 4.170 -0.001 0.000 0.293 16 I C -0.777 175.411 176.117 0.118 0.000 1.020 16 I CA -0.564 60.802 61.300 0.110 0.000 1.088 16 I CB 1.973 40.117 38.000 0.241 0.000 1.267 16 I HN 0.475 nan 8.210 nan 0.000 0.430 17 E N 5.948 126.203 120.200 0.091 0.000 2.241 17 E HA 0.510 4.860 4.350 -0.001 0.000 0.263 17 E C -1.529 175.101 176.600 0.050 0.000 0.882 17 E CA -0.753 55.690 56.400 0.072 0.000 0.769 17 E CB 3.035 32.757 29.700 0.037 0.000 1.185 17 E HN 0.341 nan 8.360 nan 0.000 0.415 18 L N 3.209 124.458 121.223 0.044 0.000 2.385 18 L HA 0.528 4.867 4.340 -0.001 0.000 0.273 18 L C -1.318 175.492 176.870 -0.101 0.000 0.990 18 L CA -0.369 54.459 54.840 -0.019 0.000 0.821 18 L CB 1.432 43.495 42.059 0.006 0.000 1.279 18 L HN 0.208 nan 8.230 nan 0.000 0.412 19 N N 3.585 122.183 118.700 -0.171 0.000 2.392 19 N HA 0.753 5.492 4.740 -0.001 0.000 0.283 19 N C -0.502 174.738 175.510 -0.451 0.000 1.003 19 N CA -0.282 52.600 53.050 -0.281 0.000 0.892 19 N CB 2.179 40.559 38.487 -0.177 0.000 1.193 19 N HN 0.872 nan 8.380 nan 0.000 0.487 20 G N -0.020 108.252 108.800 -0.881 0.000 2.533 20 G HA2 0.458 4.417 3.960 -0.001 0.000 0.304 20 G HA3 0.458 4.417 3.960 -0.001 0.000 0.304 20 G C -1.488 172.923 174.900 -0.815 0.000 1.263 20 G CA -0.269 44.187 45.100 -1.074 0.000 0.964 20 G HN 0.376 nan 8.290 nan 0.000 0.479 21 D N 0.219 120.403 120.400 -0.361 0.000 2.478 21 D HA 0.386 5.025 4.640 -0.001 0.000 0.240 21 D C -1.237 175.096 176.300 0.055 0.000 1.364 21 D CA -0.222 53.723 54.000 -0.092 0.000 0.987 21 D CB 1.805 42.553 40.800 -0.086 0.000 1.328 21 D HN 0.182 nan 8.370 nan 0.000 0.584 22 V N 4.495 124.532 119.914 0.205 0.000 2.407 22 V HA 0.324 4.443 4.120 -0.001 0.000 0.291 22 V C 0.365 176.605 176.094 0.243 0.000 1.018 22 V CA -0.819 61.609 62.300 0.214 0.000 0.842 22 V CB 1.239 33.149 31.823 0.145 0.000 0.996 22 V HN 0.663 nan 8.190 nan 0.000 0.426 23 N N 4.076 122.918 118.700 0.236 0.000 2.721 23 N HA -0.221 4.518 4.740 -0.001 0.000 0.249 23 N C 1.175 176.686 175.510 0.001 0.000 1.072 23 N CA 1.829 54.988 53.050 0.181 0.000 0.710 23 N CB -0.956 37.691 38.487 0.267 0.000 0.993 23 N HN 1.449 nan 8.380 nan 0.000 0.547 24 G N -1.985 106.804 108.800 -0.018 0.000 2.199 24 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.254 24 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.254 24 G C -0.261 174.533 174.900 -0.175 0.000 0.982 24 G CA 0.371 45.397 45.100 -0.124 0.000 0.632 24 G HN 0.663 nan 8.290 nan 0.000 0.529 25 H N 1.520 120.621 119.070 0.052 0.000 2.782 25 H HA 0.333 4.889 4.556 -0.001 0.000 0.285 25 H C 0.449 175.863 175.328 0.144 0.000 1.093 25 H CA 0.114 56.203 56.048 0.068 0.000 1.410 25 H CB 0.633 30.416 29.762 0.034 0.000 1.439 25 H HN 0.304 nan 8.280 nan 0.000 0.469 26 K N 3.998 124.502 120.400 0.173 0.000 2.205 26 K HA 0.349 4.668 4.320 -0.001 0.000 0.279 26 K C -0.407 176.304 176.600 0.184 0.000 1.027 26 K CA -0.357 55.980 56.287 0.083 0.000 0.932 26 K CB 1.038 33.536 32.500 -0.003 0.000 1.032 26 K HN 0.406 nan 8.250 nan 0.000 0.466 27 F N -2.137 117.783 119.950 -0.050 0.000 2.713 27 F HA 0.580 5.106 4.527 -0.001 0.000 0.311 27 F C -1.063 174.702 175.800 -0.059 0.000 1.141 27 F CA -1.002 56.960 58.000 -0.063 0.000 0.939 27 F CB 1.365 40.300 39.000 -0.109 0.000 1.325 27 F HN 0.223 nan 8.300 nan 0.000 0.453 28 S N 0.685 116.455 115.700 0.117 0.000 2.548 28 S HA 0.845 5.314 4.470 -0.001 0.000 0.286 28 S C -1.485 173.222 174.600 0.178 0.000 1.098 28 S CA -0.766 57.460 58.200 0.042 0.000 0.930 28 S CB 2.177 65.385 63.200 0.013 0.000 1.070 28 S HN 0.644 nan 8.310 nan 0.000 0.480 29 V N 1.890 121.904 119.914 0.166 0.000 2.709 29 V HA 0.641 4.760 4.120 -0.001 0.000 0.308 29 V C -0.538 175.694 176.094 0.230 0.000 1.062 29 V CA -0.557 61.894 62.300 0.253 0.000 0.901 29 V CB 2.208 34.206 31.823 0.292 0.000 1.003 29 V HN 0.874 nan 8.190 nan 0.000 0.425 30 S N 1.994 117.848 115.700 0.257 0.000 2.482 30 S HA 0.868 5.337 4.470 -0.001 0.000 0.303 30 S C 0.096 174.838 174.600 0.236 0.000 1.091 30 S CA -0.493 57.826 58.200 0.199 0.000 1.057 30 S CB 1.909 65.177 63.200 0.113 0.000 1.031 30 S HN 1.133 nan 8.310 nan 0.000 0.485 31 G N 1.322 110.209 108.800 0.145 0.000 2.571 31 G HA2 0.724 4.684 3.960 -0.001 0.000 0.304 31 G HA3 0.724 4.684 3.960 -0.001 0.000 0.304 31 G C -1.523 173.248 174.900 -0.215 0.000 1.314 31 G CA -0.833 44.162 45.100 -0.176 0.000 0.975 31 G HN 0.693 nan 8.290 nan 0.000 0.485 32 E N 0.090 120.101 120.200 -0.315 0.000 2.356 32 E HA 0.815 5.164 4.350 -0.001 0.000 0.275 32 E C -0.068 176.366 176.600 -0.277 0.000 0.904 32 E CA -0.861 55.404 56.400 -0.224 0.000 0.757 32 E CB 2.330 31.945 29.700 -0.142 0.000 1.232 32 E HN 1.174 nan 8.360 nan 0.000 0.442 33 G N 1.315 109.980 108.800 -0.225 0.000 2.441 33 G HA2 0.367 4.326 3.960 -0.001 0.000 0.225 33 G HA3 0.367 4.326 3.960 -0.001 0.000 0.225 33 G C -1.658 173.119 174.900 -0.205 0.000 1.200 33 G CA -0.177 44.784 45.100 -0.230 0.000 0.947 33 G HN 0.853 nan 8.290 nan 0.000 0.484 34 E N -1.231 118.823 120.200 -0.243 0.000 2.392 34 E HA 0.616 4.965 4.350 -0.001 0.000 0.279 34 E C -0.584 175.788 176.600 -0.379 0.000 0.964 34 E CA -0.882 55.371 56.400 -0.245 0.000 0.777 34 E CB 1.915 31.531 29.700 -0.141 0.000 1.249 34 E HN 1.209 nan 8.360 nan 0.000 0.449 35 G N 0.541 109.036 108.800 -0.507 0.000 2.524 35 G HA2 0.468 4.427 3.960 -0.001 0.000 0.310 35 G HA3 0.468 4.427 3.960 -0.001 0.000 0.310 35 G C -1.538 173.305 174.900 -0.095 0.000 1.279 35 G CA -0.510 44.156 45.100 -0.723 0.000 0.974 35 G HN 0.462 nan 8.290 nan 0.000 0.484 36 D N 1.285 121.733 120.400 0.079 0.000 2.378 36 D HA 0.438 5.077 4.640 -0.001 0.000 0.265 36 D C 1.151 177.641 176.300 0.317 0.000 1.229 36 D CA -0.146 53.997 54.000 0.240 0.000 0.914 36 D CB 1.136 42.050 40.800 0.191 0.000 1.140 36 D HN 0.359 nan 8.370 nan 0.000 0.516 37 A N 1.973 125.050 122.820 0.428 0.000 2.067 37 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 37 A C 1.968 179.647 177.584 0.157 0.000 1.158 37 A CA 1.379 53.604 52.037 0.314 0.000 0.661 37 A CB -0.312 18.853 19.000 0.275 0.000 0.801 37 A HN 0.503 nan 8.150 nan 0.000 0.452 38 T N -1.319 113.300 114.554 0.107 0.000 2.803 38 T HA -0.160 4.189 4.350 -0.001 0.000 0.269 38 T C 1.165 175.675 174.700 -0.316 0.000 1.052 38 T CA 1.835 63.859 62.100 -0.126 0.000 1.136 38 T CB -0.368 68.379 68.868 -0.201 0.000 0.864 38 T HN 0.670 nan 8.240 nan 0.000 0.467 39 Y N -0.197 120.164 120.300 0.101 0.000 2.467 39 Y HA 0.434 4.984 4.550 -0.001 0.000 0.250 39 Y C 1.699 177.657 175.900 0.097 0.000 1.155 39 Y CA -0.386 57.768 58.100 0.090 0.000 1.249 39 Y CB 0.325 38.838 38.460 0.089 0.000 1.146 39 Y HN 0.248 nan 8.280 nan 0.000 0.524 40 G N 1.322 110.242 108.800 0.200 0.000 2.225 40 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.264 40 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.264 40 G C -0.141 174.827 174.900 0.114 0.000 1.060 40 G CA -0.041 45.150 45.100 0.152 0.000 0.833 40 G HN 0.304 nan 8.290 nan 0.000 0.498 41 K N -0.704 119.745 120.400 0.082 0.000 2.318 41 K HA 0.792 5.111 4.320 -0.001 0.000 0.249 41 K C -0.170 176.323 176.600 -0.179 0.000 0.942 41 K CA -1.009 55.204 56.287 -0.124 0.000 0.808 41 K CB 2.182 34.644 32.500 -0.063 0.000 1.189 41 K HN 0.485 nan 8.250 nan 0.000 0.428 42 L N -1.553 119.473 121.223 -0.328 0.000 2.415 42 L HA 0.708 5.047 4.340 -0.001 0.000 0.256 42 L C -0.780 175.882 176.870 -0.347 0.000 1.010 42 L CA -0.560 54.085 54.840 -0.325 0.000 0.826 42 L CB 1.852 43.699 42.059 -0.355 0.000 1.405 42 L HN 0.675 nan 8.230 nan 0.000 0.410 43 T N -0.093 114.270 114.554 -0.319 0.000 2.921 43 T HA 0.856 5.205 4.350 -0.001 0.000 0.297 43 T C -0.807 173.676 174.700 -0.362 0.000 1.013 43 T CA -0.521 61.347 62.100 -0.387 0.000 0.990 43 T CB 1.126 69.809 68.868 -0.308 0.000 1.023 43 T HN 0.762 nan 8.240 nan 0.000 0.447 44 L N 1.705 122.689 121.223 -0.400 0.000 2.409 44 L HA 0.663 5.002 4.340 -0.001 0.000 0.262 44 L C -0.588 175.963 176.870 -0.532 0.000 0.992 44 L CA -1.041 53.513 54.840 -0.477 0.000 0.817 44 L CB 2.811 44.537 42.059 -0.555 0.000 1.350 44 L HN 0.697 nan 8.230 nan 0.000 0.411 45 K N 1.975 122.042 120.400 -0.555 0.000 2.323 45 K HA 0.629 4.948 4.320 -0.001 0.000 0.259 45 K C -1.717 174.577 176.600 -0.510 0.000 0.947 45 K CA -0.384 55.666 56.287 -0.395 0.000 0.819 45 K CB 1.079 33.445 32.500 -0.222 0.000 1.109 45 K HN 0.281 nan 8.250 nan 0.000 0.429 46 F N 4.392 124.278 119.950 -0.107 0.000 2.480 46 F HA 0.525 5.051 4.527 -0.001 0.000 0.329 46 F C 0.015 175.818 175.800 0.005 0.000 1.091 46 F CA -0.767 57.203 58.000 -0.049 0.000 0.972 46 F CB 1.380 40.325 39.000 -0.092 0.000 1.150 46 F HN 0.269 nan 8.300 nan 0.000 0.467 47 I N 2.016 122.798 120.570 0.353 0.000 2.545 47 I HA 0.258 4.428 4.170 -0.001 0.000 0.292 47 I C -0.943 175.447 176.117 0.456 0.000 1.040 47 I CA -0.773 60.740 61.300 0.355 0.000 1.068 47 I CB 1.966 40.080 38.000 0.190 0.000 1.251 47 I HN 0.593 nan 8.210 nan 0.000 0.424 48 C N 4.981 124.573 119.300 0.485 0.000 2.540 48 C HA 0.197 4.656 4.460 -0.001 0.000 0.377 48 C C 1.803 176.909 174.990 0.193 0.000 1.274 48 C CA -0.041 59.152 59.018 0.291 0.000 1.718 48 C CB -0.859 26.975 27.740 0.157 0.000 2.391 48 C HN 0.966 nan 8.230 nan 0.000 0.565 49 T N 0.820 115.472 114.554 0.163 0.000 3.113 49 T HA -0.061 4.289 4.350 -0.001 0.000 0.256 49 T C 1.213 175.965 174.700 0.087 0.000 1.131 49 T CA 1.239 63.407 62.100 0.113 0.000 1.074 49 T CB -0.377 68.549 68.868 0.096 0.000 0.944 49 T HN 0.836 nan 8.240 nan 0.000 0.516 50 T N -2.142 112.468 114.554 0.094 0.000 3.086 50 T HA 0.617 4.966 4.350 -0.001 0.000 0.250 50 T C 1.374 176.111 174.700 0.061 0.000 1.074 50 T CA 0.166 62.310 62.100 0.075 0.000 0.988 50 T CB 0.118 69.040 68.868 0.090 0.000 0.988 50 T HN 0.788 nan 8.240 nan 0.000 0.530 51 G N 1.675 110.513 108.800 0.064 0.000 2.713 51 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.215 51 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.215 51 G C -0.913 174.008 174.900 0.036 0.000 1.265 51 G CA -0.468 44.661 45.100 0.047 0.000 1.204 51 G HN 0.587 nan 8.290 nan 0.000 0.545 52 K N 1.429 121.827 120.400 -0.004 0.000 2.234 52 K HA 0.645 4.964 4.320 -0.001 0.000 0.282 52 K C 0.430 176.938 176.600 -0.153 0.000 1.039 52 K CA -0.543 55.713 56.287 -0.052 0.000 0.928 52 K CB 0.716 33.179 32.500 -0.062 0.000 1.039 52 K HN 0.494 nan 8.250 nan 0.000 0.470 53 L N 7.565 128.631 121.223 -0.261 0.000 2.410 53 L HA 0.188 4.527 4.340 -0.001 0.000 0.273 53 L C -1.366 175.172 176.870 -0.554 0.000 1.152 53 L CA -1.194 53.316 54.840 -0.549 0.000 0.855 53 L CB 1.130 42.662 42.059 -0.880 0.000 1.129 53 L HN 0.762 nan 8.230 nan 0.000 0.463 54 P HA 0.024 nan 4.420 nan 0.000 0.255 54 P C -0.277 176.671 177.300 -0.587 0.000 1.248 54 P CA 0.362 63.123 63.100 -0.564 0.000 0.807 54 P CB 0.313 31.713 31.700 -0.499 0.000 1.150 55 V N -4.775 114.738 119.914 -0.668 0.000 3.102 55 V HA 0.705 4.824 4.120 -0.001 0.000 0.312 55 V C -3.214 172.588 176.094 -0.488 0.000 1.135 55 V CA -3.292 58.683 62.300 -0.542 0.000 1.022 55 V CB 1.303 32.817 31.823 -0.515 0.000 1.056 55 V HN -0.340 nan 8.190 nan 0.000 0.436 56 P HA 0.226 nan 4.420 nan 0.000 0.271 56 P C -0.129 177.089 177.300 -0.137 0.000 1.216 56 P CA 0.166 63.153 63.100 -0.188 0.000 0.776 56 P CB 0.414 32.051 31.700 -0.105 0.000 0.881 57 W N 3.972 125.273 121.300 0.002 0.000 2.321 57 W HA -0.157 4.502 4.660 -0.001 0.000 0.306 57 W C -0.651 175.896 176.519 0.046 0.000 1.217 57 W CA 1.521 58.883 57.345 0.030 0.000 1.257 57 W CB -2.443 27.119 29.460 0.171 0.000 1.145 57 W HN 0.549 nan 8.180 nan 0.000 0.509 58 P HA -0.209 nan 4.420 nan 0.000 0.218 58 P C 1.630 179.155 177.300 0.376 0.000 1.148 58 P CA 2.852 66.178 63.100 0.376 0.000 0.822 58 P CB -0.589 31.322 31.700 0.352 0.000 0.784 59 T N -3.501 111.152 114.554 0.165 0.000 3.007 59 T HA -0.061 4.288 4.350 -0.001 0.000 0.270 59 T C 1.505 176.486 174.700 0.468 0.000 1.107 59 T CA 0.950 63.209 62.100 0.266 0.000 1.118 59 T CB -0.993 67.878 68.868 0.006 0.000 0.889 59 T HN 0.087 nan 8.240 nan 0.000 0.506 60 L N 0.213 121.599 121.223 0.273 0.000 2.616 60 L HA 0.262 4.601 4.340 -0.001 0.000 0.229 60 L C 2.495 179.401 176.870 0.060 0.000 1.110 60 L CA -0.152 54.792 54.840 0.174 0.000 0.884 60 L CB -0.063 42.007 42.059 0.018 0.000 1.115 60 L HN 0.108 nan 8.230 nan 0.000 0.481 61 V N 0.671 120.613 119.914 0.046 0.000 2.252 61 V HA -0.331 3.789 4.120 -0.001 0.000 0.249 61 V C 2.792 178.809 176.094 -0.128 0.000 1.056 61 V CA 2.796 64.945 62.300 -0.251 0.000 1.022 61 V CB -0.867 30.673 31.823 -0.471 0.000 0.641 61 V HN 0.681 nan 8.190 nan 0.000 0.445 62 T N -3.321 111.324 114.554 0.151 0.000 2.867 62 T HA -0.188 4.161 4.350 -0.001 0.000 0.268 62 T C 1.754 176.579 174.700 0.209 0.000 1.057 62 T CA 1.905 64.140 62.100 0.225 0.000 1.136 62 T CB -0.632 68.507 68.868 0.451 0.000 0.874 62 T HN 0.463 nan 8.240 nan 0.000 0.466 63 T N 2.036 116.709 114.554 0.198 0.000 2.777 63 T HA 0.231 4.580 4.350 -0.001 0.000 0.266 63 T C 1.026 175.772 174.700 0.077 0.000 1.040 63 T CA 0.479 62.670 62.100 0.153 0.000 1.141 63 T CB -0.430 68.518 68.868 0.133 0.000 0.868 63 T HN 0.305 nan 8.240 nan 0.000 0.444 69 Q N 0.427 120.172 119.800 -0.091 0.000 2.488 69 Q HA -0.051 4.288 4.340 -0.001 0.000 0.211 69 Q C 2.086 177.728 176.000 -0.598 0.000 0.967 69 Q CA 1.596 57.100 55.803 -0.498 0.000 0.926 69 Q CB 0.025 28.134 28.738 -1.048 0.000 0.992 69 Q HN 1.130 nan 8.270 nan 0.000 0.506 70 C N -1.346 117.766 119.300 -0.312 0.000 2.430 70 C HA -0.029 4.431 4.460 -0.001 0.000 0.288 70 C C 1.570 176.128 174.990 -0.719 0.000 1.448 70 C CA -0.222 58.528 59.018 -0.447 0.000 1.784 70 C CB -1.389 26.102 27.740 -0.414 0.000 1.776 70 C HN 0.256 nan 8.230 nan 0.000 0.547 71 F N 2.037 121.909 119.950 -0.129 0.000 2.732 71 F HA 0.223 4.749 4.527 -0.001 0.000 0.303 71 F C 1.515 177.300 175.800 -0.024 0.000 1.110 71 F CA -0.072 57.908 58.000 -0.034 0.000 1.355 71 F CB -0.490 38.536 39.000 0.045 0.000 1.081 71 F HN 0.036 nan 8.300 nan 0.000 0.565 72 S N 0.967 116.700 115.700 0.055 0.000 2.560 72 S HA 0.076 4.546 4.470 -0.001 0.000 0.284 72 S C 0.538 175.205 174.600 0.112 0.000 1.327 72 S CA -0.585 57.655 58.200 0.067 0.000 1.055 72 S CB 0.535 63.774 63.200 0.066 0.000 0.868 72 S HN 0.283 nan 8.310 nan 0.000 0.506 73 R N 2.139 122.669 120.500 0.050 0.000 2.248 73 R HA 0.138 4.477 4.340 -0.001 0.000 0.328 73 R C -1.529 174.748 176.300 -0.037 0.000 1.067 73 R CA -0.125 55.998 56.100 0.039 0.000 0.924 73 R CB 0.081 30.390 30.300 0.014 0.000 1.013 73 R HN 0.566 nan 8.270 nan 0.000 0.454 74 Y N 6.704 126.964 120.300 -0.067 0.000 2.367 74 Y HA 0.294 4.844 4.550 -0.001 0.000 0.342 74 Y C -1.756 174.066 175.900 -0.131 0.000 0.979 74 Y CA -2.336 55.701 58.100 -0.105 0.000 1.161 74 Y CB 1.285 39.689 38.460 -0.094 0.000 1.155 74 Y HN 0.611 nan 8.280 nan 0.000 0.503 75 P HA -0.031 nan 4.420 nan 0.000 0.270 75 P C 0.352 177.581 177.300 -0.118 0.000 1.227 75 P CA 0.082 63.108 63.100 -0.125 0.000 0.788 75 P CB 0.955 32.531 31.700 -0.206 0.000 0.926 76 D N 0.163 120.553 120.400 -0.017 0.000 2.133 76 D HA -0.213 4.426 4.640 -0.001 0.000 0.195 76 D C 1.606 177.923 176.300 0.028 0.000 0.997 76 D CA 1.559 55.571 54.000 0.019 0.000 0.840 76 D CB -0.685 40.150 40.800 0.058 0.000 0.947 76 D HN 0.631 nan 8.370 nan 0.000 0.452 77 H N -0.835 118.257 119.070 0.037 0.000 2.561 77 H HA 0.017 4.572 4.556 -0.001 0.000 0.278 77 H C 1.123 176.508 175.328 0.094 0.000 1.014 77 H CA 0.624 56.701 56.048 0.049 0.000 1.211 77 H CB -0.089 29.691 29.762 0.029 0.000 1.365 77 H HN 0.141 nan 8.280 nan 0.000 0.594 78 M N 0.374 119.835 119.600 -0.232 0.000 2.313 78 M HA 0.135 4.614 4.480 -0.001 0.000 0.273 78 M C 1.275 177.650 176.300 0.126 0.000 1.049 78 M CA -0.111 55.170 55.300 -0.031 0.000 1.004 78 M CB 0.586 33.065 32.600 -0.201 0.000 1.461 78 M HN 0.016 nan 8.290 nan 0.000 0.514 79 K N 1.143 121.557 120.400 0.024 0.000 2.152 79 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 79 K C 1.450 177.963 176.600 -0.145 0.000 1.048 79 K CA 1.142 57.401 56.287 -0.046 0.000 0.933 79 K CB -0.243 32.230 32.500 -0.045 0.000 0.721 79 K HN 0.555 nan 8.250 nan 0.000 0.447 80 Q N -0.129 119.559 119.800 -0.187 0.000 2.482 80 Q HA -0.052 4.287 4.340 -0.001 0.000 0.209 80 Q C 0.520 176.163 176.000 -0.595 0.000 0.961 80 Q CA 0.472 56.053 55.803 -0.371 0.000 0.945 80 Q CB 0.116 28.622 28.738 -0.387 0.000 1.012 80 Q HN 0.460 nan 8.270 nan 0.000 0.515 81 H N -0.846 118.136 119.070 -0.148 0.000 2.674 81 H HA 0.108 4.664 4.556 -0.001 0.000 0.274 81 H C -0.327 174.828 175.328 -0.289 0.000 1.121 81 H CA -0.075 55.877 56.048 -0.160 0.000 1.132 81 H CB 0.697 30.340 29.762 -0.199 0.000 1.606 81 H HN 0.090 nan 8.280 nan 0.000 0.558 82 D N 1.047 121.154 120.400 -0.490 0.000 2.494 82 D HA -0.041 4.599 4.640 -0.001 0.000 0.217 82 D C 1.011 177.097 176.300 -0.357 0.000 1.153 82 D CA -0.540 52.971 54.000 -0.816 0.000 0.954 82 D CB -0.335 39.798 40.800 -1.112 0.000 1.034 82 D HN 0.073 nan 8.370 nan 0.000 0.518 83 F N 3.273 122.985 119.950 -0.397 0.000 2.134 83 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 83 F C 1.202 176.800 175.800 -0.336 0.000 1.097 83 F CA 1.454 59.217 58.000 -0.396 0.000 1.264 83 F CB -0.211 38.461 39.000 -0.547 0.000 1.001 83 F HN 0.221 nan 8.300 nan 0.000 0.479 84 F N 1.093 120.933 119.950 -0.184 0.000 2.095 84 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 84 F C 2.392 178.072 175.800 -0.199 0.000 1.104 84 F CA 1.853 59.729 58.000 -0.208 0.000 1.232 84 F CB -1.025 37.939 39.000 -0.060 0.000 0.987 84 F HN -0.138 nan 8.300 nan 0.000 0.475 85 K N 0.192 120.521 120.400 -0.120 0.000 2.148 85 K HA -0.113 4.207 4.320 -0.001 0.000 0.204 85 K C 2.276 178.826 176.600 -0.083 0.000 1.050 85 K CA 1.445 57.624 56.287 -0.180 0.000 0.942 85 K CB -0.446 31.855 32.500 -0.332 0.000 0.724 85 K HN 0.320 nan 8.250 nan 0.000 0.446 86 S N 1.046 116.620 115.700 -0.210 0.000 2.419 86 S HA -0.105 4.364 4.470 -0.001 0.000 0.233 86 S C 2.111 176.596 174.600 -0.191 0.000 1.016 86 S CA 0.994 59.075 58.200 -0.199 0.000 0.974 86 S CB -0.180 62.876 63.200 -0.241 0.000 0.786 86 S HN 0.275 nan 8.310 nan 0.000 0.492 87 A N 1.020 123.678 122.820 -0.270 0.000 2.206 87 A HA 0.371 4.691 4.320 -0.001 0.000 0.211 87 A C 1.016 178.608 177.584 0.014 0.000 1.158 87 A CA 0.267 52.205 52.037 -0.165 0.000 0.761 87 A CB -0.363 18.509 19.000 -0.213 0.000 0.801 87 A HN 0.502 nan 8.150 nan 0.000 0.473 88 M N -0.005 119.646 119.600 0.084 0.000 2.274 88 M HA 0.236 4.715 4.480 -0.001 0.000 0.344 88 M C -1.749 174.585 176.300 0.057 0.000 1.161 88 M CA -2.436 52.970 55.300 0.177 0.000 1.126 88 M CB 0.481 33.330 32.600 0.416 0.000 1.522 88 M HN -0.031 nan 8.290 nan 0.000 0.461 89 P HA 0.044 nan 4.420 nan 0.000 0.245 89 P C 0.540 177.927 177.300 0.146 0.000 1.203 89 P CA 0.836 64.002 63.100 0.110 0.000 0.792 89 P CB 0.297 31.955 31.700 -0.070 0.000 0.997 90 E N 0.324 120.569 120.200 0.074 0.000 2.153 90 E HA 0.085 4.435 4.350 -0.001 0.000 0.194 90 E C 1.187 177.821 176.600 0.056 0.000 0.988 90 E CA 0.875 57.310 56.400 0.059 0.000 0.811 90 E CB -0.359 29.365 29.700 0.039 0.000 0.746 90 E HN 0.275 nan 8.360 nan 0.000 0.466 91 G N 0.125 108.962 108.800 0.062 0.000 2.582 91 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.222 91 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.222 91 G C -1.143 173.809 174.900 0.088 0.000 1.311 91 G CA -0.419 44.681 45.100 0.000 0.000 0.915 91 G HN 0.242 nan 8.290 nan 0.000 0.528 92 Y N -2.173 118.196 120.300 0.115 0.000 2.588 92 Y HA 0.816 5.365 4.550 -0.001 0.000 0.343 92 Y C -0.243 175.755 175.900 0.162 0.000 1.065 92 Y CA -2.110 56.092 58.100 0.169 0.000 1.038 92 Y CB 1.081 39.709 38.460 0.281 0.000 1.297 92 Y HN 0.631 nan 8.280 nan 0.000 0.467 93 I N 2.683 123.486 120.570 0.387 0.000 2.365 93 I HA 0.308 4.477 4.170 -0.001 0.000 0.291 93 I C -0.388 175.959 176.117 0.385 0.000 1.004 93 I CA -0.348 61.125 61.300 0.288 0.000 1.311 93 I CB 1.261 39.372 38.000 0.185 0.000 1.401 93 I HN 0.831 nan 8.210 nan 0.000 0.491 94 Q N 5.611 125.618 119.800 0.344 0.000 2.341 94 Q HA 0.423 4.762 4.340 -0.001 0.000 0.268 94 Q C -1.186 174.939 176.000 0.208 0.000 1.013 94 Q CA -0.497 55.498 55.803 0.320 0.000 0.798 94 Q CB 1.603 30.588 28.738 0.411 0.000 1.253 94 Q HN 0.598 nan 8.270 nan 0.000 0.457 95 E N 3.137 123.438 120.200 0.168 0.000 2.212 95 E HA 0.554 4.904 4.350 -0.001 0.000 0.268 95 E C -0.976 175.701 176.600 0.127 0.000 0.902 95 E CA -0.803 55.672 56.400 0.125 0.000 0.779 95 E CB 1.933 31.691 29.700 0.096 0.000 1.172 95 E HN 0.419 nan 8.360 nan 0.000 0.409 96 R N 0.985 121.549 120.500 0.106 0.000 2.771 96 R HA 0.533 4.872 4.340 -0.001 0.000 0.274 96 R C -1.102 175.221 176.300 0.037 0.000 0.987 96 R CA -0.817 55.339 56.100 0.093 0.000 0.908 96 R CB 2.468 32.834 30.300 0.111 0.000 1.213 96 R HN 0.424 nan 8.270 nan 0.000 0.468 97 T N 2.442 117.006 114.554 0.017 0.000 2.848 97 T HA 0.572 4.921 4.350 -0.001 0.000 0.285 97 T C -0.255 174.330 174.700 -0.191 0.000 0.995 97 T CA -0.513 61.525 62.100 -0.103 0.000 0.970 97 T CB 1.196 70.007 68.868 -0.094 0.000 0.976 97 T HN 0.327 nan 8.240 nan 0.000 0.441 98 I N 3.013 123.337 120.570 -0.409 0.000 2.466 98 I HA 0.466 4.635 4.170 -0.001 0.000 0.289 98 I C -1.225 174.483 176.117 -0.683 0.000 1.026 98 I CA -0.823 60.124 61.300 -0.588 0.000 1.078 98 I CB 1.651 39.227 38.000 -0.707 0.000 1.249 98 I HN 0.516 nan 8.210 nan 0.000 0.429 99 F N 5.598 125.358 119.950 -0.316 0.000 2.411 99 F HA 0.470 4.996 4.527 -0.001 0.000 0.352 99 F C -0.222 175.381 175.800 -0.329 0.000 1.123 99 F CA -0.487 57.384 58.000 -0.215 0.000 1.044 99 F CB 0.991 39.945 39.000 -0.076 0.000 1.135 99 F HN 0.182 nan 8.300 nan 0.000 0.461 100 F N 1.777 121.750 119.950 0.038 0.000 2.420 100 F HA 0.177 4.703 4.527 -0.001 0.000 0.352 100 F C 0.843 176.680 175.800 0.062 0.000 1.108 100 F CA -0.727 57.305 58.000 0.053 0.000 1.162 100 F CB 0.594 39.622 39.000 0.045 0.000 1.118 100 F HN 0.456 nan 8.300 nan 0.000 0.510 101 E N 3.618 123.938 120.200 0.201 0.000 2.558 101 E HA -0.124 4.225 4.350 -0.001 0.000 0.255 101 E C -0.179 176.490 176.600 0.115 0.000 0.968 101 E CA 0.291 56.765 56.400 0.125 0.000 0.939 101 E CB 0.146 29.909 29.700 0.105 0.000 0.921 101 E HN 0.647 nan 8.360 nan 0.000 0.477 102 D N 2.621 123.062 120.400 0.069 0.000 2.911 102 D HA -0.206 4.433 4.640 -0.001 0.000 0.227 102 D C -0.485 175.843 176.300 0.047 0.000 1.164 102 D CA 1.423 55.451 54.000 0.047 0.000 0.782 102 D CB -0.582 40.245 40.800 0.045 0.000 1.094 102 D HN 0.547 nan 8.370 nan 0.000 0.425 103 D N -2.158 118.270 120.400 0.048 0.000 3.309 103 D HA 0.524 5.164 4.640 -0.001 0.000 0.335 103 D C 0.662 176.850 176.300 -0.187 0.000 1.393 103 D CA 0.270 54.263 54.000 -0.012 0.000 0.963 103 D CB 0.457 41.309 40.800 0.086 0.000 1.431 103 D HN 0.013 nan 8.370 nan 0.000 0.583 104 G N -0.405 107.974 108.800 -0.702 0.000 2.508 104 G HA2 0.452 4.411 3.960 -0.001 0.000 0.278 104 G HA3 0.452 4.411 3.960 -0.001 0.000 0.278 104 G C -0.279 174.165 174.900 -0.759 0.000 1.389 104 G CA -0.324 43.998 45.100 -1.296 0.000 1.050 104 G HN 0.616 nan 8.290 nan 0.000 0.522 105 N N -2.109 116.236 118.700 -0.591 0.000 2.284 105 N HA 0.352 5.091 4.740 -0.001 0.000 0.289 105 N C -1.965 173.691 175.510 0.243 0.000 1.179 105 N CA -0.641 52.301 53.050 -0.179 0.000 0.774 105 N CB 2.029 40.257 38.487 -0.432 0.000 1.548 105 N HN 0.294 nan 8.380 nan 0.000 0.473 106 Y N -0.015 120.343 120.300 0.097 0.000 2.446 106 Y HA 0.494 5.043 4.550 -0.001 0.000 0.338 106 Y C 0.134 175.995 175.900 -0.065 0.000 1.055 106 Y CA -0.863 57.304 58.100 0.112 0.000 1.101 106 Y CB 1.634 40.212 38.460 0.196 0.000 1.221 106 Y HN 0.282 nan 8.280 nan 0.000 0.460 107 K N 1.894 122.369 120.400 0.125 0.000 2.397 107 K HA 0.622 4.941 4.320 -0.001 0.000 0.253 107 K C -0.970 175.649 176.600 0.031 0.000 0.932 107 K CA -0.467 55.839 56.287 0.032 0.000 0.795 107 K CB 2.439 34.941 32.500 0.005 0.000 1.159 107 K HN 0.774 nan 8.250 nan 0.000 0.424 108 S N 2.122 117.845 115.700 0.037 0.000 2.569 108 S HA 0.650 5.119 4.470 -0.001 0.000 0.280 108 S C -0.855 173.775 174.600 0.050 0.000 1.111 108 S CA -0.990 57.231 58.200 0.034 0.000 0.887 108 S CB 2.830 66.063 63.200 0.054 0.000 1.095 108 S HN 0.621 nan 8.310 nan 0.000 0.476 109 R N 0.834 121.359 120.500 0.042 0.000 2.538 109 R HA 0.732 5.072 4.340 -0.001 0.000 0.292 109 R C -1.399 174.937 176.300 0.060 0.000 1.008 109 R CA -0.506 55.630 56.100 0.059 0.000 0.896 109 R CB 1.679 32.005 30.300 0.044 0.000 1.187 109 R HN 1.032 nan 8.270 nan 0.000 0.440 110 A N 3.528 126.403 122.820 0.091 0.000 2.454 110 A HA 0.526 4.845 4.320 -0.001 0.000 0.302 110 A C -1.267 176.369 177.584 0.086 0.000 1.079 110 A CA -0.770 51.317 52.037 0.083 0.000 0.731 110 A CB 1.762 20.826 19.000 0.108 0.000 1.299 110 A HN 0.776 nan 8.150 nan 0.000 0.413 111 E N 0.623 120.849 120.200 0.042 0.000 2.158 111 E HA 0.517 4.866 4.350 -0.001 0.000 0.271 111 E C -1.380 175.184 176.600 -0.061 0.000 0.911 111 E CA -0.674 55.731 56.400 0.008 0.000 0.767 111 E CB 2.209 31.913 29.700 0.007 0.000 1.120 111 E HN 0.330 nan 8.360 nan 0.000 0.405 112 V N 4.545 124.341 119.914 -0.197 0.000 2.378 112 V HA 0.431 4.550 4.120 -0.001 0.000 0.288 112 V C -0.219 175.665 176.094 -0.351 0.000 1.016 112 V CA -0.581 61.519 62.300 -0.334 0.000 0.840 112 V CB 0.860 32.315 31.823 -0.614 0.000 0.994 112 V HN 0.689 nan 8.190 nan 0.000 0.431 113 K N 3.311 123.586 120.400 -0.209 0.000 2.607 113 K HA 0.569 4.888 4.320 -0.001 0.000 0.287 113 K C -1.584 174.941 176.600 -0.125 0.000 0.996 113 K CA -0.931 55.294 56.287 -0.103 0.000 0.876 113 K CB 1.458 33.940 32.500 -0.029 0.000 1.496 113 K HN 0.203 nan 8.250 nan 0.000 0.415 114 F N 1.568 121.495 119.950 -0.038 0.000 2.443 114 F HA 0.221 4.747 4.527 -0.001 0.000 0.353 114 F C 0.127 175.910 175.800 -0.028 0.000 1.101 114 F CA 0.286 58.264 58.000 -0.037 0.000 1.226 114 F CB 1.182 40.145 39.000 -0.061 0.000 1.140 114 F HN 0.374 nan 8.300 nan 0.000 0.557 115 E N 2.492 122.757 120.200 0.109 0.000 2.186 115 E HA 0.449 4.799 4.350 -0.001 0.000 0.255 115 E C 0.531 177.185 176.600 0.090 0.000 0.881 115 E CA -0.360 56.085 56.400 0.075 0.000 0.752 115 E CB 1.455 31.169 29.700 0.024 0.000 1.176 115 E HN 0.843 nan 8.360 nan 0.000 0.421 116 G N 3.941 112.794 108.800 0.087 0.000 2.574 116 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.286 116 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.286 116 G C 0.288 175.272 174.900 0.140 0.000 1.212 116 G CA 0.263 45.409 45.100 0.075 0.000 0.979 116 G HN 0.628 nan 8.290 nan 0.000 0.557 117 D N 1.224 121.695 120.400 0.119 0.000 2.328 117 D HA 0.219 4.858 4.640 -0.001 0.000 0.226 117 D C 0.957 177.406 176.300 0.248 0.000 1.066 117 D CA 1.007 55.111 54.000 0.172 0.000 0.861 117 D CB 0.073 40.917 40.800 0.073 0.000 0.912 117 D HN 0.328 nan 8.370 nan 0.000 0.521 118 T N 1.598 116.244 114.554 0.153 0.000 2.837 118 T HA 0.203 4.552 4.350 -0.001 0.000 0.285 118 T C 0.071 174.644 174.700 -0.212 0.000 0.984 118 T CA -0.638 61.469 62.100 0.012 0.000 1.049 118 T CB 1.990 70.852 68.868 -0.010 0.000 0.947 118 T HN -0.076 nan 8.240 nan 0.000 0.472 119 L N 5.444 126.434 121.223 -0.388 0.000 2.315 119 L HA 0.441 4.780 4.340 -0.001 0.000 0.283 119 L C -0.851 175.890 176.870 -0.215 0.000 1.089 119 L CA -0.076 54.413 54.840 -0.584 0.000 0.833 119 L CB 0.214 42.022 42.059 -0.418 0.000 1.170 119 L HN 0.391 nan 8.230 nan 0.000 0.442 120 V N 5.453 125.248 119.914 -0.197 0.000 2.459 120 V HA 0.375 4.494 4.120 -0.001 0.000 0.295 120 V C -0.027 176.029 176.094 -0.065 0.000 1.029 120 V CA -0.857 61.391 62.300 -0.087 0.000 0.874 120 V CB 1.858 33.643 31.823 -0.063 0.000 0.985 120 V HN 0.795 nan 8.190 nan 0.000 0.438 121 N N 3.869 122.563 118.700 -0.009 0.000 2.518 121 N HA 0.358 5.097 4.740 -0.001 0.000 0.254 121 N C -0.702 174.826 175.510 0.030 0.000 0.979 121 N CA -0.514 52.546 53.050 0.017 0.000 0.930 121 N CB 1.115 39.643 38.487 0.068 0.000 1.152 121 N HN 0.707 nan 8.380 nan 0.000 0.505 122 R N 4.121 124.631 120.500 0.016 0.000 2.343 122 R HA 0.567 4.906 4.340 -0.001 0.000 0.320 122 R C -0.995 175.316 176.300 0.020 0.000 0.956 122 R CA -0.501 55.609 56.100 0.017 0.000 0.836 122 R CB 0.510 30.813 30.300 0.005 0.000 1.151 122 R HN 0.545 nan 8.270 nan 0.000 0.450 123 I N 2.701 123.279 120.570 0.014 0.000 2.608 123 I HA 0.338 4.507 4.170 -0.001 0.000 0.295 123 I C -0.411 175.686 176.117 -0.032 0.000 1.049 123 I CA -0.823 60.481 61.300 0.007 0.000 1.063 123 I CB 2.225 40.234 38.000 0.016 0.000 1.248 123 I HN 0.384 nan 8.210 nan 0.000 0.424 124 E N 5.844 126.023 120.200 -0.035 0.000 2.171 124 E HA 0.598 4.947 4.350 -0.001 0.000 0.271 124 E C -1.293 175.259 176.600 -0.080 0.000 0.916 124 E CA -0.683 55.674 56.400 -0.072 0.000 0.774 124 E CB 3.015 32.685 29.700 -0.051 0.000 1.128 124 E HN 0.466 nan 8.360 nan 0.000 0.403 125 L N 1.911 123.047 121.223 -0.144 0.000 2.408 125 L HA 0.540 4.880 4.340 -0.001 0.000 0.268 125 L C -0.908 175.865 176.870 -0.162 0.000 0.986 125 L CA -0.305 54.442 54.840 -0.154 0.000 0.820 125 L CB 2.029 43.953 42.059 -0.224 0.000 1.303 125 L HN 0.545 nan 8.230 nan 0.000 0.411 126 T N 0.904 115.407 114.554 -0.084 0.000 2.861 126 T HA 0.822 5.171 4.350 -0.001 0.000 0.287 126 T C -0.226 174.521 174.700 0.078 0.000 1.003 126 T CA -0.528 61.556 62.100 -0.027 0.000 0.977 126 T CB 1.721 70.589 68.868 -0.001 0.000 0.996 126 T HN 0.799 nan 8.240 nan 0.000 0.448 127 G N 1.302 110.204 108.800 0.171 0.000 2.482 127 G HA2 0.748 4.707 3.960 -0.001 0.000 0.317 127 G HA3 0.748 4.707 3.960 -0.001 0.000 0.317 127 G C -0.558 174.591 174.900 0.416 0.000 1.241 127 G CA -0.776 44.616 45.100 0.488 0.000 0.967 127 G HN 1.166 nan 8.290 nan 0.000 0.482 128 T N -1.522 113.264 114.554 0.386 0.000 2.843 128 T HA 0.544 4.893 4.350 -0.001 0.000 0.302 128 T C -0.123 174.580 174.700 0.004 0.000 1.232 128 T CA 0.057 62.275 62.100 0.197 0.000 1.009 128 T CB 2.029 70.950 68.868 0.089 0.000 1.254 128 T HN 0.741 nan 8.240 nan 0.000 0.504 129 D N -0.828 119.578 120.400 0.011 0.000 3.068 129 D HA -0.149 4.490 4.640 -0.001 0.000 0.218 129 D C -0.883 175.298 176.300 -0.199 0.000 1.145 129 D CA 0.643 54.588 54.000 -0.091 0.000 0.896 129 D CB -1.785 38.945 40.800 -0.116 0.000 1.105 129 D HN 0.531 nan 8.370 nan 0.000 0.423 130 F N 0.950 120.928 119.950 0.047 0.000 2.399 130 F HA 0.346 4.872 4.527 -0.001 0.000 0.342 130 F C 1.546 177.355 175.800 0.014 0.000 1.106 130 F CA -0.079 57.930 58.000 0.016 0.000 1.196 130 F CB 0.739 39.734 39.000 -0.008 0.000 1.163 130 F HN -0.301 nan 8.300 nan 0.000 0.547 131 K N 2.589 123.092 120.400 0.172 0.000 2.276 131 K HA 0.077 4.396 4.320 -0.001 0.000 0.283 131 K C 0.795 177.452 176.600 0.095 0.000 1.044 131 K CA -0.487 55.861 56.287 0.102 0.000 0.944 131 K CB 0.932 33.471 32.500 0.066 0.000 1.012 131 K HN 0.547 nan 8.250 nan 0.000 0.472 132 E N 1.805 122.047 120.200 0.070 0.000 2.153 132 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 132 E C 0.494 177.108 176.600 0.023 0.000 0.988 132 E CA 1.421 57.850 56.400 0.049 0.000 0.811 132 E CB 0.019 29.746 29.700 0.044 0.000 0.746 132 E HN 0.655 nan 8.360 nan 0.000 0.466 133 D N -0.861 119.554 120.400 0.024 0.000 2.501 133 D HA 0.152 4.792 4.640 -0.001 0.000 0.226 133 D C 0.826 177.135 176.300 0.015 0.000 1.198 133 D CA -0.192 53.815 54.000 0.012 0.000 0.830 133 D CB -0.189 40.618 40.800 0.012 0.000 1.014 133 D HN -0.027 nan 8.370 nan 0.000 0.496 134 G N 0.036 108.852 108.800 0.027 0.000 2.588 134 G HA2 0.063 4.022 3.960 -0.001 0.000 0.278 134 G HA3 0.063 4.022 3.960 -0.001 0.000 0.278 134 G C 0.635 175.537 174.900 0.003 0.000 1.307 134 G CA -0.772 44.348 45.100 0.032 0.000 1.016 134 G HN 0.176 nan 8.290 nan 0.000 0.503 135 N N -1.092 117.609 118.700 0.003 0.000 2.396 135 N HA -0.070 4.670 4.740 -0.001 0.000 0.180 135 N C 1.889 177.340 175.510 -0.098 0.000 1.028 135 N CA 0.296 53.329 53.050 -0.029 0.000 0.893 135 N CB 0.029 38.513 38.487 -0.004 0.000 0.967 135 N HN 0.349 nan 8.380 nan 0.000 0.440 136 I N 0.590 121.074 120.570 -0.145 0.000 2.260 136 I HA -0.124 4.046 4.170 -0.001 0.000 0.237 136 I C 1.868 177.824 176.117 -0.268 0.000 1.075 136 I CA 0.931 62.050 61.300 -0.302 0.000 1.376 136 I CB -0.314 37.363 38.000 -0.538 0.000 1.107 136 I HN 0.054 nan 8.210 nan 0.000 0.420 137 L N 0.178 121.281 121.223 -0.201 0.000 2.291 137 L HA -0.006 4.333 4.340 -0.001 0.000 0.214 137 L C 2.151 178.947 176.870 -0.125 0.000 1.120 137 L CA 1.007 55.742 54.840 -0.176 0.000 0.799 137 L CB -0.875 41.128 42.059 -0.093 0.000 0.925 137 L HN 0.401 nan 8.230 nan 0.000 0.446 138 G N -1.042 107.706 108.800 -0.086 0.000 2.985 138 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.209 138 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.209 138 G C 0.563 175.423 174.900 -0.066 0.000 1.165 138 G CA -0.053 45.010 45.100 -0.061 0.000 0.776 138 G HN 0.467 nan 8.290 nan 0.000 0.541 139 N N -0.248 118.396 118.700 -0.094 0.000 2.756 139 N HA -0.153 4.587 4.740 -0.001 0.000 0.248 139 N C 0.913 176.400 175.510 -0.038 0.000 1.062 139 N CA 0.952 53.954 53.050 -0.080 0.000 0.696 139 N CB -1.117 37.322 38.487 -0.080 0.000 0.946 139 N HN 0.502 nan 8.380 nan 0.000 0.548 140 K N -0.420 119.961 120.400 -0.032 0.000 2.373 140 K HA 0.241 4.560 4.320 -0.001 0.000 0.202 140 K C 0.254 176.864 176.600 0.018 0.000 1.025 140 K CA -0.022 56.264 56.287 -0.002 0.000 1.115 140 K CB 0.413 32.913 32.500 0.002 0.000 0.858 140 K HN 0.335 nan 8.250 nan 0.000 0.525 141 M N 1.918 121.524 119.600 0.010 0.000 2.185 141 M HA 0.119 4.598 4.480 -0.001 0.000 0.357 141 M C 0.010 176.368 176.300 0.096 0.000 1.260 141 M CA 0.129 55.455 55.300 0.042 0.000 1.124 141 M CB 0.799 33.396 32.600 -0.006 0.000 1.600 141 M HN 0.019 nan 8.290 nan 0.000 0.467 142 E N 1.186 121.457 120.200 0.119 0.000 2.404 142 E HA -0.061 4.288 4.350 -0.001 0.000 0.261 142 E C -1.026 175.710 176.600 0.226 0.000 1.074 142 E CA 0.039 56.532 56.400 0.155 0.000 0.917 142 E CB 0.631 30.408 29.700 0.129 0.000 0.965 142 E HN 0.459 nan 8.360 nan 0.000 0.433 143 Y N 4.607 124.976 120.300 0.115 0.000 2.636 143 Y HA 0.074 4.623 4.550 -0.002 0.000 0.334 143 Y C -0.727 175.275 175.900 0.171 0.000 1.286 143 Y CA -0.267 57.920 58.100 0.146 0.000 1.688 143 Y CB -0.849 37.676 38.460 0.108 0.000 1.662 143 Y HN 0.480 nan 8.280 nan 0.000 0.465 144 N N 0.943 119.671 118.700 0.045 0.000 3.179 144 N HA 0.366 5.106 4.740 -0.001 0.000 0.250 144 N C -2.375 173.275 175.510 0.234 0.000 1.507 144 N CA -0.982 52.114 53.050 0.078 0.000 0.883 144 N CB 1.217 39.765 38.487 0.102 0.000 1.435 144 N HN 0.103 nan 8.380 nan 0.000 0.532 145 Y N -0.964 119.386 120.300 0.082 0.000 2.571 145 Y HA 0.536 5.085 4.550 -0.002 0.000 0.341 145 Y C -1.109 174.854 175.900 0.106 0.000 1.076 145 Y CA -0.670 57.520 58.100 0.150 0.000 1.029 145 Y CB 1.953 40.536 38.460 0.204 0.000 1.308 145 Y HN 0.632 nan 8.280 nan 0.000 0.461 146 N N 0.856 119.552 118.700 -0.006 0.000 2.741 146 N HA 0.739 5.478 4.740 -0.001 0.000 0.310 146 N C -1.258 174.132 175.510 -0.200 0.000 1.295 146 N CA -0.634 52.347 53.050 -0.116 0.000 0.893 146 N CB 1.474 39.809 38.487 -0.254 0.000 1.247 146 N HN 0.642 nan 8.380 nan 0.000 0.596 147 A N -0.041 122.558 122.820 -0.367 0.000 2.310 147 A HA 0.588 4.907 4.320 -0.001 0.000 0.299 147 A C -0.965 176.211 177.584 -0.681 0.000 1.147 147 A CA -0.085 51.760 52.037 -0.320 0.000 0.818 147 A CB -0.089 18.818 19.000 -0.156 0.000 1.096 147 A HN 0.772 nan 8.150 nan 0.000 0.495 148 H N 0.562 119.635 119.070 0.005 0.000 2.961 148 H HA 0.440 4.995 4.556 -0.001 0.000 0.371 148 H C -0.952 174.327 175.328 -0.081 0.000 1.190 148 H CA -0.902 55.124 56.048 -0.036 0.000 1.138 148 H CB 1.366 31.101 29.762 -0.045 0.000 1.816 148 H HN 0.611 nan 8.280 nan 0.000 0.551 149 N N 0.855 119.558 118.700 0.006 0.000 2.419 149 N HA 0.298 5.037 4.740 -0.001 0.000 0.277 149 N C -1.055 174.243 175.510 -0.353 0.000 1.006 149 N CA -0.499 52.431 53.050 -0.200 0.000 0.923 149 N CB 1.977 40.189 38.487 -0.458 0.000 1.140 149 N HN 0.216 nan 8.380 nan 0.000 0.488 150 V N 3.823 123.503 119.914 -0.390 0.000 2.328 150 V HA 0.272 4.392 4.120 -0.001 0.000 0.278 150 V C -0.727 175.195 176.094 -0.286 0.000 1.021 150 V CA -0.631 61.451 62.300 -0.364 0.000 0.838 150 V CB -0.289 31.248 31.823 -0.476 0.000 0.999 150 V HN 0.475 nan 8.190 nan 0.000 0.447 151 Y N 5.277 125.642 120.300 0.108 0.000 2.313 151 Y HA 0.603 5.152 4.550 -0.001 0.000 0.332 151 Y C 0.338 176.251 175.900 0.021 0.000 1.071 151 Y CA -0.463 57.675 58.100 0.064 0.000 1.169 151 Y CB 1.102 39.592 38.460 0.050 0.000 1.192 151 Y HN 0.438 nan 8.280 nan 0.000 0.487 152 I N 5.668 126.249 120.570 0.020 0.000 2.465 152 I HA 0.523 4.692 4.170 -0.001 0.000 0.291 152 I C -0.450 175.642 176.117 -0.042 0.000 1.014 152 I CA -0.854 60.397 61.300 -0.081 0.000 1.093 152 I CB 1.632 39.440 38.000 -0.320 0.000 1.267 152 I HN 0.613 nan 8.210 nan 0.000 0.431 153 M N 2.529 122.125 119.600 -0.006 0.000 2.618 153 M HA 0.574 5.053 4.480 -0.001 0.000 0.281 153 M C -0.928 175.358 176.300 -0.024 0.000 1.267 153 M CA -0.662 54.650 55.300 0.021 0.000 0.845 153 M CB 2.097 34.718 32.600 0.036 0.000 1.732 153 M HN 0.233 nan 8.290 nan 0.000 0.461 154 T N 1.375 115.927 114.554 -0.003 0.000 2.930 154 T HA 0.127 4.476 4.350 -0.001 0.000 0.306 154 T C -0.665 174.006 174.700 -0.049 0.000 1.045 154 T CA 0.485 62.559 62.100 -0.043 0.000 1.134 154 T CB 0.136 69.005 68.868 0.001 0.000 0.961 154 T HN 0.622 nan 8.240 nan 0.000 0.545 155 D N 2.121 122.469 120.400 -0.087 0.000 2.485 155 D HA 0.243 4.882 4.640 -0.001 0.000 0.256 155 D C 0.895 177.168 176.300 -0.045 0.000 1.141 155 D CA -0.637 53.328 54.000 -0.059 0.000 0.942 155 D CB 0.798 41.554 40.800 -0.074 0.000 1.003 155 D HN 0.203 nan 8.370 nan 0.000 0.507 156 K N 2.523 122.911 120.400 -0.020 0.000 2.074 156 K HA -0.093 4.227 4.320 -0.001 0.000 0.209 156 K C 1.643 178.242 176.600 -0.002 0.000 1.048 156 K CA 1.697 57.980 56.287 -0.007 0.000 0.926 156 K CB -0.414 32.089 32.500 0.004 0.000 0.713 156 K HN 0.350 nan 8.250 nan 0.000 0.444 157 A N 0.468 123.287 122.820 -0.002 0.000 2.019 157 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 157 A C 1.599 179.187 177.584 0.006 0.000 1.164 157 A CA 1.604 53.643 52.037 0.004 0.000 0.644 157 A CB -0.264 18.738 19.000 0.004 0.000 0.805 157 A HN 0.324 nan 8.150 nan 0.000 0.449 158 K N -1.299 119.100 120.400 -0.002 0.000 2.372 158 K HA 0.068 4.387 4.320 -0.001 0.000 0.200 158 K C 0.116 176.723 176.600 0.012 0.000 1.022 158 K CA 0.166 56.456 56.287 0.004 0.000 1.125 158 K CB 0.199 32.695 32.500 -0.007 0.000 0.855 158 K HN 0.389 nan 8.250 nan 0.000 0.524 159 N N 0.913 119.620 118.700 0.011 0.000 2.727 159 N HA -0.182 4.557 4.740 -0.001 0.000 0.249 159 N C -0.489 175.045 175.510 0.040 0.000 1.048 159 N CA 1.054 54.127 53.050 0.038 0.000 0.714 159 N CB -0.900 37.628 38.487 0.068 0.000 0.959 159 N HN 0.501 nan 8.380 nan 0.000 0.544 160 G N -1.183 107.555 108.800 -0.104 0.000 2.871 160 G HA2 0.690 4.649 3.960 -0.001 0.000 0.282 160 G HA3 0.690 4.649 3.960 -0.001 0.000 0.282 160 G C -0.770 173.813 174.900 -0.528 0.000 1.212 160 G CA -0.274 44.582 45.100 -0.406 0.000 0.812 160 G HN 0.583 nan 8.290 nan 0.000 0.547 161 I N -1.932 118.236 120.570 -0.670 0.000 2.934 161 I HA 0.763 4.933 4.170 -0.001 0.000 0.306 161 I C -1.056 174.915 176.117 -0.244 0.000 1.110 161 I CA -1.264 59.755 61.300 -0.468 0.000 1.019 161 I CB 2.675 40.290 38.000 -0.641 0.000 1.227 161 I HN 0.481 nan 8.210 nan 0.000 0.434 162 K N 3.667 123.994 120.400 -0.122 0.000 2.270 162 K HA 0.831 5.150 4.320 -0.001 0.000 0.255 162 K C -1.427 175.188 176.600 0.025 0.000 0.936 162 K CA -0.899 55.374 56.287 -0.023 0.000 0.809 162 K CB 2.791 35.296 32.500 0.008 0.000 1.131 162 K HN 0.481 nan 8.250 nan 0.000 0.427 163 V N 1.804 121.772 119.914 0.090 0.000 2.789 163 V HA 0.403 4.522 4.120 -0.001 0.000 0.311 163 V C -1.173 175.033 176.094 0.186 0.000 1.073 163 V CA -0.911 61.490 62.300 0.169 0.000 0.921 163 V CB 1.777 33.742 31.823 0.237 0.000 1.009 163 V HN 1.100 nan 8.190 nan 0.000 0.426 164 N N 2.727 121.572 118.700 0.241 0.000 2.331 164 N HA 0.872 5.611 4.740 -0.001 0.000 0.280 164 N C -1.057 174.652 175.510 0.333 0.000 1.155 164 N CA -0.723 52.386 53.050 0.099 0.000 0.822 164 N CB 2.709 41.181 38.487 -0.024 0.000 1.619 164 N HN 0.588 nan 8.380 nan 0.000 0.476 165 F N -2.536 117.398 119.950 -0.027 0.000 2.807 165 F HA 0.594 5.121 4.527 -0.001 0.000 0.316 165 F C -1.875 173.878 175.800 -0.078 0.000 1.162 165 F CA -1.095 56.903 58.000 -0.003 0.000 0.910 165 F CB 1.361 40.332 39.000 -0.049 0.000 1.314 165 F HN 0.376 nan 8.300 nan 0.000 0.454 166 K N 2.178 122.651 120.400 0.122 0.000 2.426 166 K HA 0.586 4.905 4.320 -0.001 0.000 0.254 166 K C -1.421 175.154 176.600 -0.042 0.000 0.936 166 K CA -0.844 55.439 56.287 -0.006 0.000 0.801 166 K CB 2.522 35.027 32.500 0.009 0.000 1.139 166 K HN 0.450 nan 8.250 nan 0.000 0.424 167 I N 2.982 123.423 120.570 -0.215 0.000 2.396 167 I HA 0.240 4.409 4.170 -0.001 0.000 0.292 167 I C 0.343 176.272 176.117 -0.314 0.000 0.999 167 I CA -0.527 60.423 61.300 -0.584 0.000 1.310 167 I CB 1.061 38.682 38.000 -0.631 0.000 1.404 167 I HN 0.437 nan 8.210 nan 0.000 0.496 168 R N 5.507 125.967 120.500 -0.066 0.000 2.198 168 R HA 0.315 4.654 4.340 -0.001 0.000 0.339 168 R C -0.613 175.600 176.300 -0.145 0.000 1.020 168 R CA -0.543 55.547 56.100 -0.015 0.000 0.864 168 R CB 0.642 30.994 30.300 0.086 0.000 1.105 168 R HN 0.458 nan 8.270 nan 0.000 0.463 169 H N 2.237 121.329 119.070 0.036 0.000 2.552 169 H HA 0.181 4.736 4.556 -0.001 0.000 0.311 169 H C -0.192 175.163 175.328 0.044 0.000 1.071 169 H CA -0.739 55.325 56.048 0.027 0.000 1.307 169 H CB 1.080 30.905 29.762 0.105 0.000 1.416 169 H HN 0.354 nan 8.280 nan 0.000 0.464 170 N N 3.159 121.948 118.700 0.149 0.000 2.497 170 N HA 0.072 4.811 4.740 -0.001 0.000 0.268 170 N C 0.207 175.785 175.510 0.113 0.000 1.171 170 N CA -0.170 52.944 53.050 0.106 0.000 0.948 170 N CB 0.870 39.405 38.487 0.080 0.000 1.069 170 N HN 0.413 nan 8.380 nan 0.000 0.460 171 I N 1.281 121.905 120.570 0.090 0.000 2.607 171 I HA 0.107 4.276 4.170 -0.001 0.000 0.305 171 I C 1.845 177.998 176.117 0.060 0.000 0.995 171 I CA -0.650 60.695 61.300 0.074 0.000 1.148 171 I CB 1.384 39.425 38.000 0.069 0.000 1.323 171 I HN 0.657 nan 8.210 nan 0.000 0.461 172 E N 2.349 122.580 120.200 0.052 0.000 2.209 172 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 172 E C 0.440 177.063 176.600 0.038 0.000 0.993 172 E CA 1.436 57.864 56.400 0.046 0.000 0.819 172 E CB -0.125 29.598 29.700 0.039 0.000 0.745 172 E HN 0.696 nan 8.360 nan 0.000 0.477 173 D N -0.135 120.287 120.400 0.036 0.000 2.328 173 D HA 0.061 4.700 4.640 -0.001 0.000 0.226 173 D C 1.348 177.666 176.300 0.031 0.000 1.066 173 D CA 0.636 54.654 54.000 0.030 0.000 0.861 173 D CB 0.372 41.188 40.800 0.027 0.000 0.912 173 D HN 0.379 nan 8.370 nan 0.000 0.521 174 G N 0.095 108.917 108.800 0.036 0.000 2.175 174 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.244 174 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.244 174 G C 0.483 175.404 174.900 0.035 0.000 0.982 174 G CA 0.426 45.547 45.100 0.034 0.000 0.641 174 G HN 0.805 nan 8.290 nan 0.000 0.527 175 S N -0.976 114.748 115.700 0.040 0.000 2.634 175 S HA 0.748 5.217 4.470 -0.001 0.000 0.261 175 S C 0.074 174.708 174.600 0.056 0.000 1.271 175 S CA -0.010 58.216 58.200 0.044 0.000 0.985 175 S CB 2.338 65.564 63.200 0.044 0.000 0.968 175 S HN 1.106 nan 8.310 nan 0.000 0.568 176 V N 1.385 121.335 119.914 0.060 0.000 2.588 176 V HA 0.492 4.611 4.120 -0.001 0.000 0.304 176 V C -0.452 175.699 176.094 0.094 0.000 1.042 176 V CA -0.651 61.695 62.300 0.076 0.000 0.877 176 V CB 1.450 33.306 31.823 0.056 0.000 0.996 176 V HN 0.960 nan 8.190 nan 0.000 0.425 177 Q N 3.837 123.722 119.800 0.141 0.000 2.322 177 Q HA 0.644 4.984 4.340 -0.001 0.000 0.265 177 Q C -1.417 174.701 176.000 0.196 0.000 0.985 177 Q CA -0.604 55.302 55.803 0.172 0.000 0.849 177 Q CB 1.627 30.493 28.738 0.213 0.000 1.274 177 Q HN 0.713 nan 8.270 nan 0.000 0.449 178 L N 2.403 123.708 121.223 0.136 0.000 2.350 178 L HA 0.625 4.964 4.340 -0.001 0.000 0.275 178 L C -0.257 176.665 176.870 0.087 0.000 1.099 178 L CA -0.608 54.283 54.840 0.085 0.000 0.808 178 L CB 1.359 43.445 42.059 0.045 0.000 1.149 178 L HN 0.701 nan 8.230 nan 0.000 0.442 179 A N 1.790 124.610 122.820 0.000 0.000 2.323 179 A HA 0.360 4.679 4.320 -0.001 0.000 0.305 179 A C -0.968 176.565 177.584 -0.085 0.000 1.275 179 A CA -0.554 51.375 52.037 -0.180 0.000 0.804 179 A CB 0.632 19.465 19.000 -0.278 0.000 1.152 179 A HN 0.628 nan 8.150 nan 0.000 0.487 180 D N 1.658 121.996 120.400 -0.104 0.000 2.325 180 D HA 0.366 5.005 4.640 -0.001 0.000 0.251 180 D C -0.531 175.635 176.300 -0.225 0.000 1.196 180 D CA 0.531 54.474 54.000 -0.094 0.000 0.866 180 D CB 0.229 41.063 40.800 0.058 0.000 1.101 180 D HN 0.558 nan 8.370 nan 0.000 0.476 181 H N 2.603 121.296 119.070 -0.629 0.000 2.459 181 H HA 0.375 4.930 4.556 -0.001 0.000 0.332 181 H C -0.793 174.063 175.328 -0.787 0.000 1.094 181 H CA -0.279 55.339 56.048 -0.718 0.000 1.224 181 H CB 0.705 29.629 29.762 -1.396 0.000 1.449 181 H HN 0.324 nan 8.280 nan 0.000 0.484 182 Y N 1.348 121.581 120.300 -0.112 0.000 2.350 182 Y HA 0.338 4.888 4.550 -0.001 0.000 0.338 182 Y C -0.080 175.823 175.900 0.006 0.000 0.961 182 Y CA -0.685 57.400 58.100 -0.025 0.000 1.100 182 Y CB 1.760 40.231 38.460 0.020 0.000 1.179 182 Y HN 0.536 nan 8.280 nan 0.000 0.454 183 Q N 3.770 123.664 119.800 0.157 0.000 2.359 183 Q HA 0.546 4.886 4.340 -0.001 0.000 0.274 183 Q C -1.780 174.297 176.000 0.128 0.000 1.074 183 Q CA -0.931 54.968 55.803 0.161 0.000 0.810 183 Q CB 2.557 31.430 28.738 0.225 0.000 1.342 183 Q HN 0.809 nan 8.270 nan 0.000 0.427 184 Q N 1.823 121.688 119.800 0.108 0.000 2.389 184 Q HA 0.631 4.970 4.340 -0.001 0.000 0.277 184 Q C -1.554 174.478 176.000 0.053 0.000 1.082 184 Q CA -1.008 54.825 55.803 0.050 0.000 0.810 184 Q CB 1.964 30.726 28.738 0.040 0.000 1.374 184 Q HN 0.530 nan 8.270 nan 0.000 0.422 185 N N 0.825 119.495 118.700 -0.050 0.000 2.295 185 N HA 0.601 5.340 4.740 -0.001 0.000 0.293 185 N C -1.631 173.838 175.510 -0.069 0.000 1.040 185 N CA -0.433 52.603 53.050 -0.024 0.000 0.840 185 N CB 2.422 40.813 38.487 -0.160 0.000 1.468 185 N HN 0.766 nan 8.380 nan 0.000 0.478 186 T N -1.692 112.959 114.554 0.162 0.000 2.909 186 T HA 0.643 4.992 4.350 -0.001 0.000 0.299 186 T C -3.082 171.837 174.700 0.366 0.000 1.073 186 T CA -2.243 59.979 62.100 0.203 0.000 0.999 186 T CB 2.157 71.098 68.868 0.122 0.000 1.098 186 T HN 0.072 nan 8.240 nan 0.000 0.477 187 P HA 0.369 nan 4.420 nan 0.000 0.271 187 P C 0.610 178.021 177.300 0.184 0.000 1.218 187 P CA -0.532 62.735 63.100 0.280 0.000 0.780 187 P CB 0.748 32.561 31.700 0.189 0.000 0.901 188 I N 0.447 121.107 120.570 0.151 0.000 2.333 188 I HA 0.008 4.177 4.170 -0.001 0.000 0.246 188 I C 1.612 177.773 176.117 0.073 0.000 1.106 188 I CA 1.055 62.416 61.300 0.101 0.000 1.411 188 I CB -0.510 37.538 38.000 0.079 0.000 1.082 188 I HN 0.428 nan 8.210 nan 0.000 0.420 189 G N 0.515 109.354 108.800 0.065 0.000 2.535 189 G HA2 0.167 4.126 3.960 -0.001 0.000 0.303 189 G HA3 0.167 4.126 3.960 -0.001 0.000 0.303 189 G C -0.200 174.726 174.900 0.044 0.000 1.237 189 G CA 0.000 45.127 45.100 0.045 0.000 0.986 189 G HN 0.338 nan 8.290 nan 0.000 0.494 190 D N -1.686 118.732 120.400 0.031 0.000 2.395 190 D HA 0.208 4.847 4.640 -0.001 0.000 0.213 190 D C 1.213 177.525 176.300 0.019 0.000 1.110 190 D CA 0.018 54.035 54.000 0.028 0.000 0.835 190 D CB 0.020 40.834 40.800 0.023 0.000 0.965 190 D HN 0.532 nan 8.370 nan 0.000 0.505 191 G N 1.112 109.919 108.800 0.012 0.000 2.651 191 G HA2 0.422 4.381 3.960 -0.001 0.000 0.260 191 G HA3 0.422 4.381 3.960 -0.001 0.000 0.260 191 G C -2.071 172.828 174.900 -0.001 0.000 1.216 191 G CA -1.029 44.072 45.100 0.001 0.000 0.913 191 G HN 0.063 nan 8.290 nan 0.000 0.535 192 P HA 0.295 nan 4.420 nan 0.000 0.271 192 P C -0.148 177.135 177.300 -0.029 0.000 1.216 192 P CA -0.129 62.964 63.100 -0.012 0.000 0.776 192 P CB 1.287 32.976 31.700 -0.019 0.000 0.881 193 V N 0.470 120.374 119.914 -0.017 0.000 3.126 193 V HA 0.557 4.676 4.120 -0.001 0.000 0.314 193 V C -0.414 175.670 176.094 -0.016 0.000 1.138 193 V CA -1.317 60.954 62.300 -0.048 0.000 1.034 193 V CB 1.767 33.575 31.823 -0.026 0.000 1.075 193 V HN 0.260 nan 8.190 nan 0.000 0.442 194 L N 2.402 123.602 121.223 -0.039 0.000 2.264 194 L HA 0.504 4.843 4.340 -0.001 0.000 0.289 194 L C -0.606 176.317 176.870 0.089 0.000 1.044 194 L CA -0.301 54.523 54.840 -0.027 0.000 0.807 194 L CB 1.162 43.152 42.059 -0.115 0.000 1.192 194 L HN 0.495 nan 8.230 nan 0.000 0.425 195 L N 6.440 127.700 121.223 0.061 0.000 2.262 195 L HA 0.446 4.785 4.340 -0.001 0.000 0.288 195 L C -1.979 174.943 176.870 0.086 0.000 1.035 195 L CA -1.755 53.129 54.840 0.073 0.000 0.820 195 L CB 1.120 43.207 42.059 0.047 0.000 1.204 195 L HN 0.375 nan 8.230 nan 0.000 0.424 196 P HA 0.202 nan 4.420 nan 0.000 0.279 196 P C -0.939 176.551 177.300 0.317 0.000 1.252 196 P CA -0.635 62.659 63.100 0.324 0.000 0.811 196 P CB 1.178 33.114 31.700 0.394 0.000 1.035 197 D N 0.813 121.455 120.400 0.403 0.000 2.378 197 D HA 0.057 4.697 4.640 -0.001 0.000 0.238 197 D C 0.320 176.747 176.300 0.212 0.000 1.180 197 D CA 0.408 54.508 54.000 0.167 0.000 0.895 197 D CB -0.067 40.718 40.800 -0.025 0.000 1.192 197 D HN 0.244 nan 8.370 nan 0.000 0.438 198 N N 1.836 120.629 118.700 0.156 0.000 2.412 198 N HA 0.055 4.795 4.740 -0.001 0.000 0.258 198 N C 0.163 175.824 175.510 0.252 0.000 1.236 198 N CA 0.535 53.688 53.050 0.172 0.000 0.882 198 N CB 0.177 38.738 38.487 0.122 0.000 1.066 198 N HN 0.471 nan 8.380 nan 0.000 0.465 199 H N -0.706 118.444 119.070 0.134 0.000 2.917 199 H HA 0.403 4.958 4.556 -0.001 0.000 0.269 199 H C -1.309 174.152 175.328 0.223 0.000 1.488 199 H CA -0.872 55.258 56.048 0.137 0.000 1.173 199 H CB 0.700 30.465 29.762 0.004 0.000 1.868 199 H HN 0.537 nan 8.280 nan 0.000 0.600 200 Y N -0.373 119.898 120.300 -0.048 0.000 2.615 200 Y HA 0.691 5.240 4.550 -0.001 0.000 0.341 200 Y C -1.734 174.067 175.900 -0.164 0.000 1.089 200 Y CA -1.450 56.492 58.100 -0.264 0.000 1.049 200 Y CB 1.632 39.797 38.460 -0.491 0.000 1.296 200 Y HN 0.483 nan 8.280 nan 0.000 0.470 201 L N 2.760 123.878 121.223 -0.175 0.000 2.296 201 L HA 0.456 4.795 4.340 -0.001 0.000 0.286 201 L C 0.035 176.850 176.870 -0.092 0.000 1.023 201 L CA -0.947 53.769 54.840 -0.206 0.000 0.812 201 L CB 1.856 43.825 42.059 -0.151 0.000 1.223 201 L HN 0.802 nan 8.230 nan 0.000 0.421 202 S N 2.283 117.917 115.700 -0.110 0.000 2.422 202 S HA 0.358 4.827 4.470 -0.001 0.000 0.283 202 S C 0.061 174.661 174.600 0.000 0.000 1.163 202 S CA -0.565 57.651 58.200 0.026 0.000 1.054 202 S CB 0.152 63.372 63.200 0.033 0.000 0.967 202 S HN 0.671 nan 8.310 nan 0.000 0.499 203 T N 3.155 117.721 114.554 0.019 0.000 2.823 203 T HA 0.639 4.989 4.350 -0.001 0.000 0.279 203 T C -0.757 174.007 174.700 0.106 0.000 0.998 203 T CA -0.813 61.319 62.100 0.054 0.000 0.994 203 T CB 1.328 70.213 68.868 0.029 0.000 0.960 203 T HN 0.665 nan 8.240 nan 0.000 0.448 204 Q N 1.466 121.363 119.800 0.161 0.000 2.389 204 Q HA 0.722 5.061 4.340 -0.001 0.000 0.277 204 Q C -1.199 174.968 176.000 0.279 0.000 1.082 204 Q CA -0.989 54.924 55.803 0.182 0.000 0.810 204 Q CB 2.821 31.625 28.738 0.110 0.000 1.374 204 Q HN 0.828 nan 8.270 nan 0.000 0.422 205 S N 0.098 115.956 115.700 0.262 0.000 2.638 205 S HA 0.924 5.393 4.470 -0.001 0.000 0.274 205 S C -1.659 173.056 174.600 0.192 0.000 1.157 205 S CA -0.806 57.502 58.200 0.181 0.000 0.826 205 S CB 1.966 65.264 63.200 0.164 0.000 1.139 205 S HN 0.691 nan 8.310 nan 0.000 0.474 206 A N 1.382 124.271 122.820 0.115 0.000 2.520 206 A HA 0.789 5.109 4.320 -0.001 0.000 0.298 206 A C -1.723 175.963 177.584 0.169 0.000 1.051 206 A CA -0.670 51.463 52.037 0.160 0.000 0.690 206 A CB 0.894 19.979 19.000 0.142 0.000 1.281 206 A HN 0.669 nan 8.150 nan 0.000 0.402 207 L N 1.527 122.808 121.223 0.097 0.000 2.307 207 L HA 0.795 5.134 4.340 -0.001 0.000 0.284 207 L C 0.376 177.293 176.870 0.078 0.000 1.023 207 L CA -0.467 54.352 54.840 -0.035 0.000 0.810 207 L CB 1.629 43.355 42.059 -0.554 0.000 1.231 207 L HN 0.707 nan 8.230 nan 0.000 0.423 208 S N 1.981 117.835 115.700 0.257 0.000 2.806 208 S HA 0.706 5.176 4.470 -0.001 0.000 0.306 208 S C -1.339 173.446 174.600 0.309 0.000 1.167 208 S CA -0.735 57.676 58.200 0.352 0.000 0.847 208 S CB 2.013 65.430 63.200 0.362 0.000 1.216 208 S HN 0.489 nan 8.310 nan 0.000 0.532 209 K N 1.590 122.124 120.400 0.223 0.000 2.435 209 K HA 0.380 4.700 4.320 -0.001 0.000 0.251 209 K C -1.816 174.947 176.600 0.272 0.000 0.954 209 K CA -0.706 55.685 56.287 0.172 0.000 0.820 209 K CB 1.603 34.115 32.500 0.020 0.000 1.292 209 K HN 0.683 nan 8.250 nan 0.000 0.436 210 D N 2.454 123.114 120.400 0.434 0.000 2.359 210 D HA 0.237 4.876 4.640 -0.001 0.000 0.230 210 D C -1.750 174.619 176.300 0.115 0.000 1.118 210 D CA -2.154 51.941 54.000 0.157 0.000 0.844 210 D CB 1.409 42.203 40.800 -0.009 0.000 1.059 210 D HN 0.008 nan 8.370 nan 0.000 0.493 211 P HA -0.061 nan 4.420 nan 0.000 0.221 211 P C 0.462 177.779 177.300 0.029 0.000 1.145 211 P CA 0.737 63.872 63.100 0.059 0.000 0.795 211 P CB 0.341 32.066 31.700 0.042 0.000 0.775 212 N N -0.826 117.874 118.700 0.000 0.000 2.236 212 N HA 0.003 4.743 4.740 -0.001 0.000 0.196 212 N C 0.304 175.777 175.510 -0.061 0.000 1.114 212 N CA 0.241 53.278 53.050 -0.022 0.000 0.859 212 N CB 0.106 38.581 38.487 -0.021 0.000 0.982 212 N HN 0.197 nan 8.380 nan 0.000 0.493 213 E N 1.278 121.406 120.200 -0.121 0.000 2.130 213 E HA 0.157 4.506 4.350 -0.001 0.000 0.284 213 E C 0.455 176.988 176.600 -0.111 0.000 1.018 213 E CA -0.035 56.225 56.400 -0.233 0.000 0.817 213 E CB 0.787 30.088 29.700 -0.665 0.000 1.078 213 E HN -0.054 nan 8.360 nan 0.000 0.396 214 K N 3.220 123.590 120.400 -0.051 0.000 2.314 214 K HA 0.137 4.456 4.320 -0.001 0.000 0.198 214 K C 0.332 176.966 176.600 0.057 0.000 1.045 214 K CA 0.219 56.515 56.287 0.015 0.000 0.988 214 K CB 0.246 32.751 32.500 0.008 0.000 0.783 214 K HN 0.358 nan 8.250 nan 0.000 0.484 215 R N 1.648 122.177 120.500 0.048 0.000 2.679 215 R HA 0.021 4.361 4.340 -0.001 0.000 0.269 215 R C -0.135 176.312 176.300 0.245 0.000 1.076 215 R CA -0.442 55.725 56.100 0.112 0.000 1.160 215 R CB 0.268 30.621 30.300 0.087 0.000 1.054 215 R HN -0.039 nan 8.270 nan 0.000 0.507 216 D N 2.165 122.715 120.400 0.250 0.000 2.401 216 D HA -0.001 4.638 4.640 -0.001 0.000 0.254 216 D C -0.513 176.089 176.300 0.504 0.000 1.192 216 D CA 0.647 54.857 54.000 0.350 0.000 0.885 216 D CB 0.304 41.275 40.800 0.285 0.000 1.147 216 D HN 0.533 nan 8.370 nan 0.000 0.478 217 H N 1.610 120.789 119.070 0.180 0.000 2.981 217 H HA 0.506 5.061 4.556 -0.002 0.000 0.327 217 H C -1.670 173.219 175.328 -0.732 0.000 1.342 217 H CA -1.145 54.799 56.048 -0.174 0.000 1.123 217 H CB 0.893 30.606 29.762 -0.080 0.000 1.851 217 H HN 0.407 nan 8.280 nan 0.000 0.531 218 M N 2.608 121.705 119.600 -0.837 0.000 2.271 218 M HA 0.404 4.883 4.480 -0.001 0.000 0.285 218 M C -1.964 174.269 176.300 -0.111 0.000 1.059 218 M CA -0.851 54.069 55.300 -0.633 0.000 0.940 218 M CB 1.642 33.690 32.600 -0.920 0.000 1.636 218 M HN 0.450 nan 8.290 nan 0.000 0.460 219 I N 5.078 125.650 120.570 0.003 0.000 2.342 219 I HA 0.284 4.453 4.170 -0.001 0.000 0.291 219 I C -1.169 174.917 176.117 -0.052 0.000 1.010 219 I CA -0.335 60.940 61.300 -0.042 0.000 1.308 219 I CB 0.618 38.632 38.000 0.023 0.000 1.400 219 I HN 0.704 nan 8.210 nan 0.000 0.488 220 Y N 7.339 127.412 120.300 -0.378 0.000 2.391 220 Y HA 0.599 5.149 4.550 -0.001 0.000 0.341 220 Y C -1.559 174.018 175.900 -0.540 0.000 0.965 220 Y CA -1.218 56.730 58.100 -0.253 0.000 1.067 220 Y CB 1.566 40.051 38.460 0.041 0.000 1.199 220 Y HN 0.329 nan 8.280 nan 0.000 0.450 221 F N 4.211 123.736 119.950 -0.708 0.000 2.507 221 F HA 0.536 5.063 4.527 -0.001 0.000 0.325 221 F C -0.208 175.039 175.800 -0.921 0.000 1.116 221 F CA -0.763 56.851 58.000 -0.643 0.000 0.930 221 F CB 2.048 40.910 39.000 -0.230 0.000 1.146 221 F HN 0.462 nan 8.300 nan 0.000 0.447 222 E N 2.512 122.243 120.200 -0.783 0.000 2.340 222 E HA 0.653 5.002 4.350 -0.001 0.000 0.273 222 E C -1.999 174.130 176.600 -0.785 0.000 0.891 222 E CA -0.760 55.309 56.400 -0.553 0.000 0.757 222 E CB 1.978 31.519 29.700 -0.265 0.000 1.231 222 E HN 0.478 nan 8.360 nan 0.000 0.439 223 F N 1.971 121.910 119.950 -0.019 0.000 2.562 223 F HA 0.485 5.011 4.527 -0.001 0.000 0.319 223 F C -0.879 174.924 175.800 0.005 0.000 1.154 223 F CA -0.805 57.199 58.000 0.007 0.000 0.931 223 F CB 1.993 40.992 39.000 -0.001 0.000 1.198 223 F HN 0.091 nan 8.300 nan 0.000 0.444 224 V N 1.994 121.984 119.914 0.126 0.000 2.668 224 V HA 0.660 4.780 4.120 -0.001 0.000 0.304 224 V C -0.712 175.384 176.094 0.004 0.000 1.071 224 V CA -0.596 61.732 62.300 0.046 0.000 0.894 224 V CB 2.318 34.144 31.823 0.004 0.000 1.008 224 V HN 0.799 nan 8.190 nan 0.000 0.425 225 T N 3.320 117.838 114.554 -0.060 0.000 2.881 225 T HA 0.726 5.075 4.350 -0.001 0.000 0.290 225 T C 0.030 174.558 174.700 -0.287 0.000 1.000 225 T CA -0.269 61.748 62.100 -0.138 0.000 0.978 225 T CB 1.862 70.681 68.868 -0.083 0.000 0.997 225 T HN 1.008 nan 8.240 nan 0.000 0.443 226 A N 2.187 124.726 122.820 -0.468 0.000 2.371 226 A HA 0.826 5.146 4.320 -0.001 0.000 0.257 226 A C 0.217 177.498 177.584 -0.505 0.000 1.089 226 A CA -0.411 51.254 52.037 -0.620 0.000 0.794 226 A CB 0.081 18.326 19.000 -1.259 0.000 1.029 226 A HN 1.186 nan 8.150 nan 0.000 0.488 227 A N 0.495 122.964 122.820 -0.585 0.000 2.539 227 A HA 0.780 5.100 4.320 -0.001 0.000 0.296 227 A C -0.012 177.393 177.584 -0.299 0.000 1.073 227 A CA -0.033 51.709 52.037 -0.492 0.000 0.700 227 A CB 0.932 19.504 19.000 -0.713 0.000 1.296 227 A HN 2.282 nan 8.150 nan 0.000 0.405 228 A N 0.949 123.754 122.820 -0.025 0.000 2.322 228 A HA 0.744 5.063 4.320 -0.001 0.000 0.269 228 A C -0.016 177.694 177.584 0.210 0.000 1.094 228 A CA -0.133 51.958 52.037 0.090 0.000 0.807 228 A CB 0.007 19.079 19.000 0.119 0.000 1.047 228 A HN 0.765 nan 8.150 nan 0.000 0.487 229 I N 0.000 120.697 120.570 0.212 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 229 I CA 0.000 61.427 61.300 0.211 0.000 1.566 229 I CB 0.000 38.143 38.000 0.238 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494