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 3ods_1_A DATA FIRST_RESID 30 DATA SEQUENCE MTTSERVVDL LNQAALITND SKITVLKQVQ ELIINKDPTL LDNFLDEIIA DATA SEQUENCE FQADKSIEVR KFVIGFIEEA CKRDIELLLK LIANLNMLLR DENVNVVKKA DATA SEQUENCE ILTMTQLYKV ALQWMVKSRV ISELQEACWD MVSAMAGDII LLLDSDNDGI DATA SEQUENCE RTHAIAFVEG LIVTLSPRMA DSEIPRRQEH DISLDRIPRD HPYIQYNVLW DATA SEQUENCE EEGKAALEQL LKFMVHPAIS SINLTTALGS LANIARQRPM FMSEVIQAYE DATA SEQUENCE TLHANLPPTL AKSQVSSVRK NLKLHLLSVL KHPASLEFQA QITTLLVDLG DATA SEQUENCE TPQAEIARNM PSSKDTRKRP 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 30 M HA 0.000 nan 4.480 nan 0.000 0.227 30 M C 0.000 176.305 176.300 0.008 0.000 1.140 30 M CA 0.000 55.304 55.300 0.006 0.000 0.988 30 M CB 0.000 32.602 32.600 0.003 0.000 1.302 31 T N -1.635 112.927 114.554 0.014 0.000 2.847 31 T HA 0.448 4.888 4.350 0.151 0.000 0.279 31 T C 0.745 175.452 174.700 0.012 0.000 0.984 31 T CA 0.278 62.390 62.100 0.019 0.000 0.988 31 T CB 1.136 70.024 68.868 0.033 0.000 1.040 31 T HN 0.709 nan 8.240 nan 0.000 0.528 32 T N 1.462 116.025 114.554 0.016 0.000 2.684 32 T HA -0.150 4.291 4.350 0.151 0.000 0.267 32 T C 2.355 177.047 174.700 -0.013 0.000 1.036 32 T CA 1.959 64.060 62.100 0.001 0.000 1.148 32 T CB -0.762 68.114 68.868 0.013 0.000 0.863 32 T HN 0.876 nan 8.240 nan 0.000 0.436 33 S N 1.506 117.236 115.700 0.050 0.000 2.402 33 S HA -0.062 4.498 4.470 0.151 0.000 0.229 33 S C 1.874 176.504 174.600 0.050 0.000 1.021 33 S CA 0.894 59.157 58.200 0.105 0.000 0.974 33 S CB -0.367 63.011 63.200 0.296 0.000 0.800 33 S HN 0.552 nan 8.310 nan 0.000 0.484 34 E N 1.052 121.278 120.200 0.044 0.000 2.072 34 E HA -0.096 4.344 4.350 0.151 0.000 0.191 34 E C 2.283 178.871 176.600 -0.020 0.000 0.985 34 E CA 1.001 57.417 56.400 0.026 0.000 0.801 34 E CB -0.114 29.603 29.700 0.028 0.000 0.750 34 E HN 0.423 nan 8.360 nan 0.000 0.452 35 R N 0.694 121.170 120.500 -0.040 0.000 2.096 35 R HA -0.118 4.312 4.340 0.151 0.000 0.235 35 R C 2.021 178.250 176.300 -0.118 0.000 1.127 35 R CA 1.077 57.140 56.100 -0.063 0.000 0.968 35 R CB -0.640 29.628 30.300 -0.053 0.000 0.861 35 R HN 0.020 nan 8.270 nan 0.000 0.440 36 V N -0.362 119.429 119.914 -0.206 0.000 2.295 36 V HA -0.233 3.977 4.120 0.151 0.000 0.246 36 V C 2.288 178.188 176.094 -0.324 0.000 1.049 36 V CA 1.868 63.944 62.300 -0.374 0.000 1.024 36 V CB -0.398 30.959 31.823 -0.775 0.000 0.648 36 V HN 0.198 nan 8.190 nan 0.000 0.447 37 V N 0.236 120.012 119.914 -0.229 0.000 2.287 37 V HA -0.282 3.928 4.120 0.151 0.000 0.248 37 V C 2.267 178.343 176.094 -0.029 0.000 1.053 37 V CA 2.309 64.581 62.300 -0.047 0.000 1.027 37 V CB -0.742 31.127 31.823 0.077 0.000 0.646 37 V HN 0.560 nan 8.190 nan 0.000 0.447 38 D N -0.023 120.354 120.400 -0.039 0.000 2.117 38 D HA -0.113 4.617 4.640 0.151 0.000 0.197 38 D C 2.143 178.421 176.300 -0.035 0.000 0.987 38 D CA 1.115 55.100 54.000 -0.025 0.000 0.829 38 D CB -0.311 40.475 40.800 -0.023 0.000 0.961 38 D HN 0.332 nan 8.370 nan 0.000 0.460 39 L N 0.129 121.314 121.223 -0.064 0.000 2.012 39 L HA -0.167 4.264 4.340 0.151 0.000 0.210 39 L C 2.521 179.357 176.870 -0.057 0.000 1.073 39 L CA 0.777 55.573 54.840 -0.072 0.000 0.748 39 L CB -0.394 41.604 42.059 -0.103 0.000 0.891 39 L HN 0.057 nan 8.230 nan 0.000 0.431 40 L N -0.484 120.710 121.223 -0.048 0.000 2.083 40 L HA -0.229 4.201 4.340 0.151 0.000 0.209 40 L C 2.149 179.058 176.870 0.066 0.000 1.083 40 L CA 1.580 56.434 54.840 0.024 0.000 0.752 40 L CB -0.612 41.481 42.059 0.058 0.000 0.899 40 L HN 0.375 nan 8.230 nan 0.000 0.433 41 N N -0.898 117.823 118.700 0.035 0.000 2.188 41 N HA -0.237 4.593 4.740 0.151 0.000 0.184 41 N C 1.868 177.395 175.510 0.028 0.000 1.018 41 N CA 0.720 53.792 53.050 0.036 0.000 0.858 41 N CB -0.030 38.471 38.487 0.023 0.000 0.989 41 N HN 0.399 nan 8.380 nan 0.000 0.426 42 Q N 1.138 120.942 119.800 0.007 0.000 2.079 42 Q HA -0.098 4.332 4.340 0.151 0.000 0.200 42 Q C 2.047 178.049 176.000 0.002 0.000 0.974 42 Q CA 1.308 57.109 55.803 -0.004 0.000 0.840 42 Q CB -0.059 28.664 28.738 -0.024 0.000 0.898 42 Q HN 0.350 nan 8.270 nan 0.000 0.430 43 A N 0.948 123.769 122.820 0.001 0.000 1.940 43 A HA -0.128 4.282 4.320 0.151 0.000 0.219 43 A C 2.294 179.947 177.584 0.115 0.000 1.176 43 A CA 1.663 53.697 52.037 -0.004 0.000 0.631 43 A CB -0.924 18.021 19.000 -0.091 0.000 0.814 43 A HN 0.569 nan 8.150 nan 0.000 0.446 44 A N -0.371 122.545 122.820 0.160 0.000 2.019 44 A HA -0.013 4.397 4.320 0.151 0.000 0.219 44 A C 2.003 179.629 177.584 0.070 0.000 1.164 44 A CA 1.463 53.582 52.037 0.136 0.000 0.644 44 A CB -0.509 18.538 19.000 0.078 0.000 0.805 44 A HN 0.505 nan 8.150 nan 0.000 0.449 45 L N -0.679 120.570 121.223 0.043 0.000 2.492 45 L HA 0.188 4.618 4.340 0.151 0.000 0.223 45 L C 0.265 177.146 176.870 0.017 0.000 1.132 45 L CA -0.113 54.740 54.840 0.022 0.000 0.850 45 L CB -0.292 41.773 42.059 0.011 0.000 0.966 45 L HN 0.246 nan 8.230 nan 0.000 0.454 46 I N 0.510 121.092 120.570 0.019 0.000 2.441 46 I HA -0.019 4.241 4.170 0.151 0.000 0.287 46 I C 1.346 177.471 176.117 0.014 0.000 1.049 46 I CA 0.047 61.349 61.300 0.002 0.000 1.381 46 I CB 1.500 39.485 38.000 -0.024 0.000 1.409 46 I HN 0.085 nan 8.210 nan 0.000 0.523 47 T N 0.810 115.367 114.554 0.005 0.000 3.105 47 T HA 0.227 4.667 4.350 0.151 0.000 0.253 47 T C 0.073 174.776 174.700 0.005 0.000 1.047 47 T CA -0.372 61.734 62.100 0.009 0.000 0.944 47 T CB -0.633 68.237 68.868 0.004 0.000 1.016 47 T HN 0.759 nan 8.240 nan 0.000 0.544 48 N N -0.882 117.816 118.700 -0.003 0.000 3.243 48 N HA 0.336 5.167 4.740 0.151 0.000 0.280 48 N C -0.578 174.918 175.510 -0.023 0.000 1.545 48 N CA -0.786 52.259 53.050 -0.008 0.000 0.854 48 N CB 0.232 38.712 38.487 -0.011 0.000 1.612 48 N HN -0.290 nan 8.380 nan 0.000 0.577 49 D N -0.743 119.642 120.400 -0.025 0.000 2.309 49 D HA -0.110 4.620 4.640 0.151 0.000 0.212 49 D C 1.251 177.506 176.300 -0.075 0.000 0.968 49 D CA 1.409 55.384 54.000 -0.041 0.000 0.882 49 D CB -0.378 40.409 40.800 -0.023 0.000 0.918 49 D HN 0.608 nan 8.370 nan 0.000 0.503 50 S N 0.722 116.382 115.700 -0.067 0.000 2.507 50 S HA -0.182 4.379 4.470 0.151 0.000 0.235 50 S C 1.693 176.219 174.600 -0.125 0.000 0.988 50 S CA 0.636 58.786 58.200 -0.084 0.000 0.944 50 S CB -0.360 62.804 63.200 -0.060 0.000 0.762 50 S HN 0.448 nan 8.310 nan 0.000 0.526 51 K N 1.365 121.684 120.400 -0.134 0.000 2.211 51 K HA -0.083 4.327 4.320 0.151 0.000 0.204 51 K C 1.817 178.211 176.600 -0.342 0.000 1.047 51 K CA 1.596 57.764 56.287 -0.199 0.000 0.935 51 K CB -0.709 31.693 32.500 -0.163 0.000 0.728 51 K HN 0.464 nan 8.250 nan 0.000 0.452 52 I N 2.102 122.463 120.570 -0.348 0.000 2.361 52 I HA -0.225 4.035 4.170 0.151 0.000 0.251 52 I C 1.982 177.840 176.117 -0.432 0.000 1.133 52 I CA 1.367 62.353 61.300 -0.524 0.000 1.413 52 I CB -0.510 37.278 38.000 -0.354 0.000 1.073 52 I HN 0.279 nan 8.210 nan 0.000 0.424 53 T N 0.434 114.835 114.554 -0.256 0.000 2.684 53 T HA -0.151 4.289 4.350 0.151 0.000 0.267 53 T C 1.984 176.567 174.700 -0.194 0.000 1.036 53 T CA 1.550 63.543 62.100 -0.178 0.000 1.148 53 T CB -0.294 68.503 68.868 -0.118 0.000 0.863 53 T HN 0.141 nan 8.240 nan 0.000 0.436 54 V N 1.379 121.161 119.914 -0.221 0.000 2.379 54 V HA -0.057 4.153 4.120 0.151 0.000 0.245 54 V C 2.463 178.397 176.094 -0.267 0.000 1.044 54 V CA 1.301 63.479 62.300 -0.202 0.000 1.036 54 V CB -0.715 31.003 31.823 -0.176 0.000 0.664 54 V HN 0.429 nan 8.190 nan 0.000 0.453 55 L N -0.449 120.508 121.223 -0.444 0.000 2.083 55 L HA -0.169 4.262 4.340 0.151 0.000 0.209 55 L C 2.551 179.238 176.870 -0.305 0.000 1.083 55 L CA 1.567 56.087 54.840 -0.534 0.000 0.752 55 L CB -0.652 40.777 42.059 -1.050 0.000 0.899 55 L HN 0.276 nan 8.230 nan 0.000 0.433 56 K N -0.095 120.123 120.400 -0.304 0.000 2.097 56 K HA -0.195 4.215 4.320 0.151 0.000 0.206 56 K C 2.168 178.775 176.600 0.011 0.000 1.049 56 K CA 1.295 57.580 56.287 -0.004 0.000 0.933 56 K CB -0.125 32.372 32.500 -0.004 0.000 0.717 56 K HN 0.418 nan 8.250 nan 0.000 0.442 57 Q N 0.364 120.129 119.800 -0.058 0.000 2.050 57 Q HA -0.150 4.281 4.340 0.151 0.000 0.202 57 Q C 2.197 178.179 176.000 -0.031 0.000 0.980 57 Q CA 1.497 57.275 55.803 -0.042 0.000 0.840 57 Q CB -0.241 28.458 28.738 -0.065 0.000 0.898 57 Q HN 0.086 nan 8.270 nan 0.000 0.424 58 V N 1.259 121.138 119.914 -0.059 0.000 2.332 58 V HA -0.335 3.875 4.120 0.151 0.000 0.248 58 V C 2.401 178.525 176.094 0.049 0.000 1.055 58 V CA 2.275 64.541 62.300 -0.056 0.000 1.038 58 V CB -0.737 31.022 31.823 -0.106 0.000 0.651 58 V HN 0.440 nan 8.190 nan 0.000 0.450 59 Q N 0.004 119.893 119.800 0.149 0.000 2.061 59 Q HA -0.312 4.118 4.340 0.151 0.000 0.204 59 Q C 2.252 178.364 176.000 0.187 0.000 0.984 59 Q CA 2.350 58.342 55.803 0.315 0.000 0.846 59 Q CB -0.160 28.858 28.738 0.467 0.000 0.902 59 Q HN 0.687 nan 8.270 nan 0.000 0.421 60 E N 0.445 120.714 120.200 0.114 0.000 2.058 60 E HA -0.180 4.260 4.350 0.151 0.000 0.194 60 E C 1.947 178.576 176.600 0.048 0.000 0.997 60 E CA 1.542 57.982 56.400 0.067 0.000 0.801 60 E CB -0.406 29.318 29.700 0.041 0.000 0.746 60 E HN 0.506 nan 8.360 nan 0.000 0.450 61 L N 0.599 121.841 121.223 0.031 0.000 2.046 61 L HA -0.138 4.292 4.340 0.151 0.000 0.208 61 L C 2.667 179.560 176.870 0.038 0.000 1.077 61 L CA 1.692 56.540 54.840 0.012 0.000 0.747 61 L CB -0.688 41.352 42.059 -0.032 0.000 0.896 61 L HN 0.368 nan 8.230 nan 0.000 0.432 62 I N -3.683 116.931 120.570 0.073 0.000 3.228 62 I HA -0.044 4.216 4.170 0.151 0.000 0.279 62 I C 2.083 178.269 176.117 0.114 0.000 1.221 62 I CA 0.895 62.268 61.300 0.122 0.000 1.458 62 I CB 0.047 38.165 38.000 0.197 0.000 1.105 62 I HN 0.081 nan 8.210 nan 0.000 0.445 63 I N 1.235 121.861 120.570 0.093 0.000 2.731 63 I HA 0.012 4.273 4.170 0.151 0.000 0.260 63 I C 1.785 177.912 176.117 0.016 0.000 1.138 63 I CA 0.627 61.946 61.300 0.033 0.000 1.461 63 I CB -0.206 37.788 38.000 -0.009 0.000 1.128 63 I HN 0.270 nan 8.210 nan 0.000 0.438 64 N N 0.752 119.468 118.700 0.026 0.000 2.606 64 N HA -0.029 4.801 4.740 0.151 0.000 0.208 64 N C 1.682 177.201 175.510 0.015 0.000 1.046 64 N CA 0.593 53.651 53.050 0.014 0.000 0.891 64 N CB 0.159 38.654 38.487 0.013 0.000 1.344 64 N HN 0.185 nan 8.380 nan 0.000 0.437 65 K N 0.720 121.132 120.400 0.020 0.000 2.044 65 K HA -0.039 4.371 4.320 0.151 0.000 0.204 65 K C -0.136 176.476 176.600 0.021 0.000 1.049 65 K CA 1.455 57.752 56.287 0.017 0.000 0.945 65 K CB 0.196 32.704 32.500 0.013 0.000 0.724 65 K HN -0.118 nan 8.250 nan 0.000 0.440 66 D N -0.207 120.211 120.400 0.031 0.000 2.405 66 D HA 0.255 4.985 4.640 0.151 0.000 0.264 66 D C -2.288 174.043 176.300 0.052 0.000 1.240 66 D CA -2.464 51.559 54.000 0.039 0.000 0.893 66 D CB 1.582 42.410 40.800 0.047 0.000 1.198 66 D HN -0.072 nan 8.370 nan 0.000 0.514 67 P HA -0.125 nan 4.420 nan 0.000 0.221 67 P C 1.456 178.784 177.300 0.047 0.000 1.145 67 P CA 1.234 64.356 63.100 0.035 0.000 0.795 67 P CB 0.030 31.736 31.700 0.010 0.000 0.775 68 T N -2.917 111.666 114.554 0.048 0.000 2.881 68 T HA -0.124 4.316 4.350 0.151 0.000 0.270 68 T C 1.693 176.443 174.700 0.083 0.000 1.068 68 T CA 0.960 63.090 62.100 0.050 0.000 1.131 68 T CB -1.258 67.635 68.868 0.042 0.000 0.871 68 T HN 0.083 nan 8.240 nan 0.000 0.479 69 L N -0.190 121.111 121.223 0.129 0.000 2.376 69 L HA 0.130 4.561 4.340 0.151 0.000 0.219 69 L C 2.485 179.516 176.870 0.268 0.000 1.133 69 L CA 0.183 55.164 54.840 0.236 0.000 0.816 69 L CB -0.633 41.605 42.059 0.299 0.000 0.933 69 L HN 0.254 nan 8.230 nan 0.000 0.449 70 L N 0.420 121.752 121.223 0.181 0.000 1.990 70 L HA -0.272 4.158 4.340 0.151 0.000 0.213 70 L C 2.098 179.070 176.870 0.170 0.000 1.072 70 L CA 1.976 56.930 54.840 0.190 0.000 0.755 70 L CB -0.787 41.330 42.059 0.096 0.000 0.889 70 L HN 0.238 nan 8.230 nan 0.000 0.432 71 D N -0.322 120.132 120.400 0.090 0.000 2.116 71 D HA -0.212 4.518 4.640 0.151 0.000 0.193 71 D C 1.845 178.147 176.300 0.003 0.000 0.998 71 D CA 1.879 55.905 54.000 0.043 0.000 0.836 71 D CB -0.349 40.459 40.800 0.013 0.000 0.951 71 D HN 0.520 nan 8.370 nan 0.000 0.449 72 N N -0.814 117.856 118.700 -0.050 0.000 2.396 72 N HA -0.042 4.789 4.740 0.151 0.000 0.180 72 N C 0.743 175.942 175.510 -0.518 0.000 1.028 72 N CA 0.500 53.373 53.050 -0.295 0.000 0.893 72 N CB 0.012 38.254 38.487 -0.409 0.000 0.967 72 N HN 0.131 nan 8.380 nan 0.000 0.440 73 F N -0.308 119.687 119.950 0.076 0.000 2.683 73 F HA 0.365 4.981 4.527 0.149 0.000 0.306 73 F C 1.345 177.202 175.800 0.095 0.000 1.102 73 F CA -0.379 57.667 58.000 0.077 0.000 1.244 73 F CB 0.078 39.123 39.000 0.075 0.000 1.029 73 F HN -0.042 nan 8.300 nan 0.000 0.545 74 L N -0.065 121.290 121.223 0.219 0.000 2.012 74 L HA -0.251 4.179 4.340 0.151 0.000 0.210 74 L C 1.821 178.784 176.870 0.154 0.000 1.073 74 L CA 1.682 56.659 54.840 0.229 0.000 0.748 74 L CB -0.248 41.921 42.059 0.184 0.000 0.891 74 L HN 0.069 nan 8.230 nan 0.000 0.431 75 D N -0.350 120.110 120.400 0.100 0.000 2.149 75 D HA -0.198 4.532 4.640 0.151 0.000 0.198 75 D C 2.081 178.430 176.300 0.081 0.000 0.990 75 D CA 1.047 55.090 54.000 0.070 0.000 0.839 75 D CB -0.006 40.813 40.800 0.032 0.000 0.948 75 D HN 0.272 nan 8.370 nan 0.000 0.460 76 E N -0.206 120.070 120.200 0.127 0.000 2.152 76 E HA -0.045 4.395 4.350 0.151 0.000 0.192 76 E C 2.015 178.739 176.600 0.206 0.000 0.983 76 E CA 0.325 56.822 56.400 0.162 0.000 0.818 76 E CB 0.064 29.923 29.700 0.265 0.000 0.758 76 E HN 0.253 nan 8.360 nan 0.000 0.467 77 I N 0.419 121.058 120.570 0.115 0.000 2.333 77 I HA -0.133 4.127 4.170 0.151 0.000 0.246 77 I C 1.783 177.970 176.117 0.117 0.000 1.106 77 I CA 0.764 62.072 61.300 0.014 0.000 1.411 77 I CB -0.554 37.079 38.000 -0.612 0.000 1.082 77 I HN 0.136 nan 8.210 nan 0.000 0.420 78 I N 1.385 121.996 120.570 0.068 0.000 2.614 78 I HA -0.142 4.119 4.170 0.151 0.000 0.258 78 I C 2.748 178.920 176.117 0.093 0.000 1.189 78 I CA 0.859 62.218 61.300 0.098 0.000 1.462 78 I CB -1.565 36.500 38.000 0.109 0.000 1.092 78 I HN 0.068 nan 8.210 nan 0.000 0.442 79 A N 0.676 123.530 122.820 0.057 0.000 1.986 79 A HA -0.207 4.204 4.320 0.151 0.000 0.220 79 A C 1.979 179.492 177.584 -0.119 0.000 1.171 79 A CA 1.378 53.377 52.037 -0.065 0.000 0.640 79 A CB -1.065 17.834 19.000 -0.167 0.000 0.811 79 A HN 0.357 nan 8.150 nan 0.000 0.451 80 F N 0.577 120.535 119.950 0.015 0.000 2.771 80 F HA -0.088 4.528 4.527 0.149 0.000 0.299 80 F C 2.478 178.303 175.800 0.042 0.000 1.177 80 F CA 1.126 59.144 58.000 0.030 0.000 1.450 80 F CB -0.255 38.773 39.000 0.048 0.000 1.114 80 F HN 0.559 nan 8.300 nan 0.000 0.587 81 Q N 0.207 120.102 119.800 0.158 0.000 2.364 81 Q HA -0.085 4.345 4.340 0.151 0.000 0.207 81 Q C 1.896 177.936 176.000 0.066 0.000 0.970 81 Q CA 1.246 57.114 55.803 0.108 0.000 0.888 81 Q CB -0.397 28.387 28.738 0.077 0.000 0.951 81 Q HN 0.305 nan 8.270 nan 0.000 0.469 82 A N 0.968 123.808 122.820 0.033 0.000 2.208 82 A HA -0.031 4.380 4.320 0.151 0.000 0.209 82 A C 0.591 178.184 177.584 0.014 0.000 1.161 82 A CA 0.096 52.136 52.037 0.004 0.000 0.782 82 A CB -0.142 18.837 19.000 -0.036 0.000 0.816 82 A HN 0.438 nan 8.150 nan 0.000 0.477 83 D N 0.378 120.813 120.400 0.058 0.000 2.455 83 D HA 0.042 4.772 4.640 0.151 0.000 0.241 83 D C 0.513 176.849 176.300 0.061 0.000 1.138 83 D CA 0.271 54.320 54.000 0.082 0.000 0.877 83 D CB 0.710 41.627 40.800 0.195 0.000 1.187 83 D HN 0.237 nan 8.370 nan 0.000 0.451 84 K N 0.984 121.410 120.400 0.043 0.000 2.442 84 K HA -0.061 4.350 4.320 0.151 0.000 0.198 84 K C 0.932 177.554 176.600 0.037 0.000 1.042 84 K CA 0.135 56.441 56.287 0.032 0.000 0.958 84 K CB 0.095 32.607 32.500 0.020 0.000 0.766 84 K HN 0.144 nan 8.250 nan 0.000 0.474 85 S N 0.867 116.597 115.700 0.050 0.000 2.481 85 S HA 0.072 4.632 4.470 0.151 0.000 0.276 85 S C 1.232 175.863 174.600 0.051 0.000 1.247 85 S CA -0.597 57.630 58.200 0.046 0.000 1.053 85 S CB 0.296 63.524 63.200 0.047 0.000 0.925 85 S HN 0.018 nan 8.310 nan 0.000 0.491 86 I N 4.806 125.398 120.570 0.037 0.000 2.194 86 I HA -0.108 4.153 4.170 0.151 0.000 0.246 86 I C 2.451 178.598 176.117 0.050 0.000 1.093 86 I CA 1.495 62.816 61.300 0.036 0.000 1.355 86 I CB -0.539 37.474 38.000 0.022 0.000 1.046 86 I HN 0.654 nan 8.210 nan 0.000 0.413 87 E N -0.003 120.226 120.200 0.050 0.000 2.150 87 E HA -0.082 4.358 4.350 0.151 0.000 0.193 87 E C 2.504 179.166 176.600 0.103 0.000 0.985 87 E CA 0.886 57.324 56.400 0.064 0.000 0.814 87 E CB -0.333 29.392 29.700 0.042 0.000 0.752 87 E HN 0.325 nan 8.360 nan 0.000 0.466 88 V N 1.407 121.378 119.914 0.095 0.000 2.379 88 V HA -0.200 4.011 4.120 0.151 0.000 0.245 88 V C 2.350 178.570 176.094 0.209 0.000 1.044 88 V CA 1.475 63.857 62.300 0.137 0.000 1.036 88 V CB -0.372 31.519 31.823 0.114 0.000 0.664 88 V HN 0.186 nan 8.190 nan 0.000 0.453 89 R N 0.180 120.767 120.500 0.144 0.000 2.092 89 R HA -0.138 4.292 4.340 0.151 0.000 0.231 89 R C 2.379 178.740 176.300 0.101 0.000 1.119 89 R CA 1.248 57.421 56.100 0.122 0.000 0.970 89 R CB -0.334 30.013 30.300 0.078 0.000 0.864 89 R HN 0.491 nan 8.270 nan 0.000 0.440 90 K N 0.240 120.697 120.400 0.096 0.000 2.057 90 K HA -0.171 4.239 4.320 0.151 0.000 0.207 90 K C 1.888 178.541 176.600 0.089 0.000 1.049 90 K CA 1.526 57.858 56.287 0.075 0.000 0.931 90 K CB -0.314 32.228 32.500 0.069 0.000 0.714 90 K HN 0.082 nan 8.250 nan 0.000 0.440 91 F N 1.586 121.555 119.950 0.031 0.000 2.126 91 F HA -0.252 4.369 4.527 0.157 0.000 0.299 91 F C 1.811 177.659 175.800 0.080 0.000 1.096 91 F CA 1.256 59.278 58.000 0.036 0.000 1.255 91 F CB -0.335 38.656 39.000 -0.014 0.000 0.997 91 F HN -0.269 nan 8.300 nan 0.000 0.479 92 V N 1.027 120.892 119.914 -0.082 0.000 2.407 92 V HA -0.313 3.898 4.120 0.151 0.000 0.248 92 V C 2.453 178.505 176.094 -0.071 0.000 1.055 92 V CA 2.116 64.349 62.300 -0.112 0.000 1.049 92 V CB -0.673 31.208 31.823 0.097 0.000 0.662 92 V HN 0.424 nan 8.190 nan 0.000 0.455 93 I N 0.738 121.284 120.570 -0.040 0.000 2.179 93 I HA -0.173 4.087 4.170 0.151 0.000 0.242 93 I C 2.655 178.736 176.117 -0.060 0.000 1.088 93 I CA 1.785 63.071 61.300 -0.023 0.000 1.357 93 I CB -1.015 36.982 38.000 -0.005 0.000 1.051 93 I HN 0.397 nan 8.210 nan 0.000 0.409 94 G N 0.601 109.337 108.800 -0.106 0.000 2.440 94 G HA2 -0.332 3.718 3.960 0.151 0.000 0.218 94 G HA3 -0.332 3.718 3.960 0.151 0.000 0.218 94 G C 1.640 176.436 174.900 -0.174 0.000 1.154 94 G CA 0.738 45.765 45.100 -0.122 0.000 0.767 94 G HN 0.365 nan 8.290 nan 0.000 0.552 95 F N 1.236 120.902 119.950 -0.473 0.000 2.134 95 F HA 0.028 4.646 4.527 0.151 0.000 0.299 95 F C 2.464 178.151 175.800 -0.188 0.000 1.097 95 F CA 1.123 58.885 58.000 -0.397 0.000 1.264 95 F CB -0.121 38.528 39.000 -0.586 0.000 1.001 95 F HN 0.105 nan 8.300 nan 0.000 0.479 96 I N 0.346 120.871 120.570 -0.075 0.000 2.179 96 I HA -0.309 3.951 4.170 0.151 0.000 0.242 96 I C 2.523 178.538 176.117 -0.169 0.000 1.088 96 I CA 1.911 63.152 61.300 -0.099 0.000 1.357 96 I CB -0.651 37.360 38.000 0.018 0.000 1.051 96 I HN 0.266 nan 8.210 nan 0.000 0.409 97 E N 0.891 121.018 120.200 -0.122 0.000 2.070 97 E HA -0.265 4.175 4.350 0.151 0.000 0.197 97 E C 2.066 178.577 176.600 -0.148 0.000 1.004 97 E CA 1.452 57.795 56.400 -0.096 0.000 0.805 97 E CB 0.111 29.780 29.700 -0.053 0.000 0.744 97 E HN 0.375 nan 8.360 nan 0.000 0.451 98 E N 0.104 120.177 120.200 -0.212 0.000 2.072 98 E HA -0.155 4.285 4.350 0.151 0.000 0.191 98 E C 1.987 178.412 176.600 -0.293 0.000 0.985 98 E CA 0.956 57.223 56.400 -0.222 0.000 0.801 98 E CB -0.333 29.238 29.700 -0.215 0.000 0.750 98 E HN 0.375 nan 8.360 nan 0.000 0.452 99 A N 0.767 123.303 122.820 -0.474 0.000 1.933 99 A HA -0.191 4.219 4.320 0.151 0.000 0.218 99 A C 2.550 179.983 177.584 -0.251 0.000 1.175 99 A CA 1.467 53.239 52.037 -0.442 0.000 0.628 99 A CB -0.808 17.826 19.000 -0.610 0.000 0.814 99 A HN 0.338 nan 8.150 nan 0.000 0.444 100 C N -0.983 118.192 119.300 -0.208 0.000 2.464 100 C HA 0.061 4.611 4.460 0.151 0.000 0.278 100 C C 2.569 177.471 174.990 -0.148 0.000 1.375 100 C CA 0.914 59.837 59.018 -0.158 0.000 1.761 100 C CB -0.901 26.777 27.740 -0.103 0.000 1.944 100 C HN 0.596 nan 8.230 nan 0.000 0.509 101 K N 0.757 121.080 120.400 -0.129 0.000 2.217 101 K HA -0.092 4.318 4.320 0.151 0.000 0.202 101 K C 2.198 178.731 176.600 -0.111 0.000 1.051 101 K CA 0.806 57.032 56.287 -0.102 0.000 0.952 101 K CB -0.071 32.385 32.500 -0.074 0.000 0.736 101 K HN 0.263 nan 8.250 nan 0.000 0.453 102 R N 1.399 121.822 120.500 -0.129 0.000 2.075 102 R HA -0.054 4.376 4.340 0.151 0.000 0.226 102 R C -0.298 175.925 176.300 -0.128 0.000 1.114 102 R CA 1.588 57.619 56.100 -0.115 0.000 0.972 102 R CB 0.146 30.376 30.300 -0.117 0.000 0.869 102 R HN -0.053 nan 8.270 nan 0.000 0.437 103 D N -0.682 119.621 120.400 -0.162 0.000 2.323 103 D HA 0.074 4.804 4.640 0.151 0.000 0.242 103 D C -0.059 176.071 176.300 -0.284 0.000 1.347 103 D CA -0.402 53.480 54.000 -0.196 0.000 0.988 103 D CB 0.792 41.504 40.800 -0.148 0.000 1.314 103 D HN 0.058 nan 8.370 nan 0.000 0.564 104 I N 3.159 123.485 120.570 -0.407 0.000 2.567 104 I HA -0.075 4.186 4.170 0.151 0.000 0.257 104 I C 1.565 177.172 176.117 -0.849 0.000 1.184 104 I CA 1.480 62.441 61.300 -0.566 0.000 1.451 104 I CB -0.010 37.628 38.000 -0.604 0.000 1.089 104 I HN 0.439 nan 8.210 nan 0.000 0.441 105 E N -0.115 119.603 120.200 -0.804 0.000 2.265 105 E HA -0.173 4.267 4.350 0.151 0.000 0.196 105 E C 2.143 178.606 176.600 -0.228 0.000 0.996 105 E CA 0.886 56.931 56.400 -0.591 0.000 0.832 105 E CB -0.186 29.360 29.700 -0.256 0.000 0.756 105 E HN 0.514 nan 8.360 nan 0.000 0.491 106 L N 0.349 121.454 121.223 -0.197 0.000 2.275 106 L HA -0.148 4.282 4.340 0.151 0.000 0.215 106 L C 2.181 179.030 176.870 -0.034 0.000 1.119 106 L CA 0.054 54.844 54.840 -0.084 0.000 0.790 106 L CB -0.206 41.802 42.059 -0.085 0.000 0.919 106 L HN 0.219 nan 8.230 nan 0.000 0.443 107 L N 0.080 121.271 121.223 -0.054 0.000 2.187 107 L HA -0.217 4.213 4.340 0.151 0.000 0.213 107 L C 2.283 179.229 176.870 0.127 0.000 1.100 107 L CA 1.667 56.536 54.840 0.049 0.000 0.765 107 L CB -0.423 41.691 42.059 0.093 0.000 0.904 107 L HN 0.176 nan 8.230 nan 0.000 0.437 108 L N -1.129 120.192 121.223 0.163 0.000 2.079 108 L HA -0.262 4.168 4.340 0.151 0.000 0.210 108 L C 2.299 179.233 176.870 0.107 0.000 1.081 108 L CA 1.506 56.453 54.840 0.178 0.000 0.752 108 L CB -0.561 41.619 42.059 0.201 0.000 0.896 108 L HN 0.246 nan 8.230 nan 0.000 0.433 109 K N -0.652 119.795 120.400 0.078 0.000 2.352 109 K HA 0.150 4.560 4.320 0.151 0.000 0.194 109 K C 1.696 178.333 176.600 0.062 0.000 1.038 109 K CA 0.309 56.634 56.287 0.063 0.000 1.023 109 K CB 0.472 33.004 32.500 0.054 0.000 0.840 109 K HN 0.252 nan 8.250 nan 0.000 0.519 110 L N -0.044 121.216 121.223 0.062 0.000 2.672 110 L HA 0.116 4.547 4.340 0.151 0.000 0.236 110 L C 1.805 178.709 176.870 0.056 0.000 1.092 110 L CA -0.081 54.795 54.840 0.061 0.000 0.887 110 L CB 0.156 42.245 42.059 0.050 0.000 1.168 110 L HN 0.041 nan 8.230 nan 0.000 0.502 111 I N 1.127 121.736 120.570 0.064 0.000 2.286 111 I HA -0.225 4.036 4.170 0.151 0.000 0.248 111 I C 2.515 178.657 176.117 0.040 0.000 1.115 111 I CA 1.624 62.960 61.300 0.059 0.000 1.392 111 I CB -0.137 37.911 38.000 0.079 0.000 1.065 111 I HN 0.155 nan 8.210 nan 0.000 0.418 112 A N 0.402 123.247 122.820 0.041 0.000 1.902 112 A HA -0.218 4.193 4.320 0.151 0.000 0.217 112 A C 2.131 179.730 177.584 0.025 0.000 1.181 112 A CA 1.976 54.030 52.037 0.028 0.000 0.623 112 A CB -0.902 18.116 19.000 0.030 0.000 0.818 112 A HN 0.589 nan 8.150 nan 0.000 0.443 113 N N -0.333 118.388 118.700 0.035 0.000 2.142 113 N HA -0.135 4.695 4.740 0.151 0.000 0.186 113 N C 1.647 177.175 175.510 0.030 0.000 1.023 113 N CA 1.516 54.588 53.050 0.037 0.000 0.852 113 N CB -0.372 38.148 38.487 0.056 0.000 0.998 113 N HN 0.401 nan 8.380 nan 0.000 0.424 114 L N 2.125 123.365 121.223 0.029 0.000 2.093 114 L HA -0.083 4.347 4.340 0.151 0.000 0.208 114 L C 1.912 178.781 176.870 -0.002 0.000 1.085 114 L CA 1.516 56.366 54.840 0.016 0.000 0.755 114 L CB -0.954 41.117 42.059 0.020 0.000 0.904 114 L HN 0.064 nan 8.230 nan 0.000 0.435 115 N N -0.638 118.060 118.700 -0.003 0.000 2.120 115 N HA -0.228 4.602 4.740 0.151 0.000 0.188 115 N C 1.786 177.285 175.510 -0.018 0.000 1.024 115 N CA 2.116 55.155 53.050 -0.018 0.000 0.852 115 N CB -0.163 38.315 38.487 -0.015 0.000 1.003 115 N HN 0.389 nan 8.380 nan 0.000 0.424 116 M N -0.481 119.116 119.600 -0.005 0.000 2.117 116 M HA -0.101 4.469 4.480 0.151 0.000 0.262 116 M C 1.904 178.200 176.300 -0.007 0.000 1.065 116 M CA 1.204 56.501 55.300 -0.005 0.000 1.114 116 M CB -0.281 32.322 32.600 0.005 0.000 1.361 116 M HN 0.124 nan 8.290 nan 0.000 0.408 117 L N -0.318 120.903 121.223 -0.003 0.000 2.217 117 L HA -0.141 4.289 4.340 0.151 0.000 0.211 117 L C 2.342 179.198 176.870 -0.024 0.000 1.107 117 L CA 0.291 55.129 54.840 -0.005 0.000 0.783 117 L CB -0.502 41.561 42.059 0.007 0.000 0.919 117 L HN 0.267 nan 8.230 nan 0.000 0.442 118 L N -0.084 121.118 121.223 -0.035 0.000 2.191 118 L HA -0.129 4.301 4.340 0.151 0.000 0.212 118 L C 2.056 178.892 176.870 -0.057 0.000 1.103 118 L CA 1.655 56.459 54.840 -0.059 0.000 0.769 118 L CB -0.340 41.671 42.059 -0.080 0.000 0.908 118 L HN 0.120 nan 8.230 nan 0.000 0.438 119 R N -0.417 120.058 120.500 -0.042 0.000 2.466 119 R HA 0.131 4.562 4.340 0.151 0.000 0.279 119 R C -0.100 176.184 176.300 -0.027 0.000 0.976 119 R CA -0.216 55.862 56.100 -0.037 0.000 1.081 119 R CB -0.236 30.046 30.300 -0.031 0.000 1.215 119 R HN 0.341 nan 8.270 nan 0.000 0.546 120 D N 1.694 122.079 120.400 -0.026 0.000 2.423 120 D HA -0.087 4.643 4.640 0.151 0.000 0.238 120 D C 1.304 177.592 176.300 -0.020 0.000 1.142 120 D CA 0.190 54.179 54.000 -0.017 0.000 0.884 120 D CB 0.972 41.764 40.800 -0.014 0.000 1.199 120 D HN 0.259 nan 8.370 nan 0.000 0.438 121 E N 2.038 122.230 120.200 -0.013 0.000 2.204 121 E HA -0.256 4.184 4.350 0.151 0.000 0.195 121 E C 0.306 176.897 176.600 -0.015 0.000 0.990 121 E CA 0.520 56.912 56.400 -0.013 0.000 0.821 121 E CB -0.136 29.560 29.700 -0.008 0.000 0.750 121 E HN 0.297 nan 8.360 nan 0.000 0.477 122 N N 1.227 119.918 118.700 -0.015 0.000 2.438 122 N HA 0.027 4.857 4.740 0.151 0.000 0.282 122 N C 1.185 176.678 175.510 -0.030 0.000 1.037 122 N CA 0.128 53.168 53.050 -0.016 0.000 0.942 122 N CB 2.239 40.721 38.487 -0.008 0.000 1.136 122 N HN 0.065 nan 8.380 nan 0.000 0.481 123 V N 1.970 121.864 119.914 -0.034 0.000 2.490 123 V HA -0.128 4.082 4.120 0.151 0.000 0.250 123 V C 1.568 177.615 176.094 -0.079 0.000 1.061 123 V CA 1.261 63.529 62.300 -0.053 0.000 1.064 123 V CB -0.492 31.305 31.823 -0.043 0.000 0.670 123 V HN 0.581 nan 8.190 nan 0.000 0.461 124 N N 0.917 119.581 118.700 -0.061 0.000 2.270 124 N HA -0.035 4.795 4.740 0.151 0.000 0.181 124 N C 1.815 177.284 175.510 -0.068 0.000 1.016 124 N CA 1.619 54.626 53.050 -0.072 0.000 0.870 124 N CB -0.215 38.251 38.487 -0.035 0.000 0.979 124 N HN 0.525 nan 8.380 nan 0.000 0.431 125 V N 0.890 120.777 119.914 -0.044 0.000 2.379 125 V HA -0.125 4.085 4.120 0.151 0.000 0.245 125 V C 2.477 178.538 176.094 -0.054 0.000 1.044 125 V CA 0.954 63.236 62.300 -0.031 0.000 1.036 125 V CB -0.456 31.360 31.823 -0.010 0.000 0.664 125 V HN 0.019 nan 8.190 nan 0.000 0.453 126 V N 0.062 119.934 119.914 -0.070 0.000 2.287 126 V HA -0.313 3.897 4.120 0.151 0.000 0.248 126 V C 2.448 178.465 176.094 -0.128 0.000 1.053 126 V CA 2.170 64.418 62.300 -0.088 0.000 1.027 126 V CB -0.800 30.972 31.823 -0.086 0.000 0.646 126 V HN 0.540 nan 8.190 nan 0.000 0.447 127 K N 0.252 120.528 120.400 -0.207 0.000 2.032 127 K HA -0.272 4.138 4.320 0.151 0.000 0.209 127 K C 2.243 178.723 176.600 -0.201 0.000 1.048 127 K CA 1.893 57.940 56.287 -0.400 0.000 0.927 127 K CB -0.267 31.770 32.500 -0.772 0.000 0.712 127 K HN 0.288 nan 8.250 nan 0.000 0.441 128 K N 1.313 121.648 120.400 -0.109 0.000 2.057 128 K HA -0.092 4.318 4.320 0.151 0.000 0.207 128 K C 1.915 178.513 176.600 -0.002 0.000 1.049 128 K CA 1.524 57.801 56.287 -0.017 0.000 0.931 128 K CB -0.391 32.106 32.500 -0.006 0.000 0.714 128 K HN 0.131 nan 8.250 nan 0.000 0.440 129 A N 0.845 123.648 122.820 -0.028 0.000 1.908 129 A HA -0.137 4.273 4.320 0.151 0.000 0.218 129 A C 2.238 179.802 177.584 -0.034 0.000 1.181 129 A CA 1.867 53.886 52.037 -0.029 0.000 0.627 129 A CB -0.745 18.228 19.000 -0.046 0.000 0.818 129 A HN 0.382 nan 8.150 nan 0.000 0.445 130 I N -0.343 120.199 120.570 -0.046 0.000 2.179 130 I HA -0.284 3.976 4.170 0.151 0.000 0.242 130 I C 2.407 178.576 176.117 0.086 0.000 1.088 130 I CA 1.252 62.532 61.300 -0.034 0.000 1.357 130 I CB -0.436 37.561 38.000 -0.006 0.000 1.051 130 I HN 0.300 nan 8.210 nan 0.000 0.409 131 L N 0.006 121.308 121.223 0.131 0.000 2.043 131 L HA -0.254 4.176 4.340 0.151 0.000 0.212 131 L C 2.635 179.576 176.870 0.118 0.000 1.075 131 L CA 1.735 56.664 54.840 0.148 0.000 0.752 131 L CB -0.999 41.149 42.059 0.148 0.000 0.891 131 L HN 0.298 nan 8.230 nan 0.000 0.432 132 T N -0.853 113.751 114.554 0.082 0.000 2.777 132 T HA -0.123 4.317 4.350 0.151 0.000 0.266 132 T C 1.999 176.766 174.700 0.112 0.000 1.040 132 T CA 0.971 63.113 62.100 0.071 0.000 1.141 132 T CB -0.050 68.838 68.868 0.033 0.000 0.868 132 T HN 0.123 nan 8.240 nan 0.000 0.444 133 M N 1.344 121.011 119.600 0.112 0.000 2.149 133 M HA -0.089 4.481 4.480 0.151 0.000 0.261 133 M C 2.425 178.975 176.300 0.416 0.000 1.064 133 M CA 1.483 56.900 55.300 0.196 0.000 1.102 133 M CB -1.592 31.000 32.600 -0.013 0.000 1.369 133 M HN 0.253 nan 8.290 nan 0.000 0.408 134 T N 0.303 115.102 114.554 0.408 0.000 2.833 134 T HA -0.145 4.295 4.350 0.151 0.000 0.269 134 T C 1.857 176.668 174.700 0.184 0.000 1.054 134 T CA 0.996 63.289 62.100 0.322 0.000 1.135 134 T CB -0.047 68.959 68.868 0.230 0.000 0.869 134 T HN 0.360 nan 8.240 nan 0.000 0.466 135 Q N 0.531 120.427 119.800 0.160 0.000 2.096 135 Q HA 0.193 4.623 4.340 0.151 0.000 0.197 135 Q C 2.419 178.503 176.000 0.141 0.000 0.964 135 Q CA 0.874 56.749 55.803 0.119 0.000 0.838 135 Q CB -0.379 28.406 28.738 0.079 0.000 0.906 135 Q HN 0.471 nan 8.270 nan 0.000 0.444 136 L N -0.718 120.607 121.223 0.170 0.000 2.307 136 L HA -0.048 4.383 4.340 0.151 0.000 0.211 136 L C 2.302 179.310 176.870 0.231 0.000 1.099 136 L CA 0.404 55.340 54.840 0.161 0.000 0.816 136 L CB -0.414 41.722 42.059 0.127 0.000 0.952 136 L HN 0.140 nan 8.230 nan 0.000 0.455 137 Y N 2.265 122.686 120.300 0.203 0.000 2.128 137 Y HA -0.346 4.299 4.550 0.157 0.000 0.284 137 Y C 2.697 178.739 175.900 0.238 0.000 1.154 137 Y CA 2.227 60.476 58.100 0.248 0.000 1.149 137 Y CB -0.055 38.567 38.460 0.270 0.000 0.976 137 Y HN 0.135 nan 8.280 nan 0.000 0.505 138 K N -0.862 119.738 120.400 0.333 0.000 2.148 138 K HA -0.089 4.322 4.320 0.151 0.000 0.204 138 K C 1.691 178.359 176.600 0.113 0.000 1.050 138 K CA 1.707 58.126 56.287 0.220 0.000 0.942 138 K CB -0.752 31.865 32.500 0.195 0.000 0.724 138 K HN 0.309 nan 8.250 nan 0.000 0.446 139 V N 1.885 121.868 119.914 0.116 0.000 2.379 139 V HA -0.155 4.056 4.120 0.151 0.000 0.245 139 V C 2.732 178.903 176.094 0.129 0.000 1.044 139 V CA 1.786 64.142 62.300 0.094 0.000 1.036 139 V CB -0.618 31.244 31.823 0.065 0.000 0.664 139 V HN 0.506 nan 8.190 nan 0.000 0.453 140 A N 0.176 123.093 122.820 0.162 0.000 1.902 140 A HA -0.192 4.219 4.320 0.151 0.000 0.217 140 A C 2.170 179.828 177.584 0.123 0.000 1.181 140 A CA 2.070 54.274 52.037 0.279 0.000 0.623 140 A CB -0.576 18.633 19.000 0.350 0.000 0.818 140 A HN 0.448 nan 8.150 nan 0.000 0.443 141 L N -0.159 121.040 121.223 -0.040 0.000 2.017 141 L HA -0.197 4.233 4.340 0.151 0.000 0.208 141 L C 2.466 179.206 176.870 -0.217 0.000 1.073 141 L CA 2.674 57.312 54.840 -0.337 0.000 0.745 141 L CB -0.860 41.063 42.059 -0.226 0.000 0.894 141 L HN 0.594 nan 8.230 nan 0.000 0.432 142 Q N -1.693 118.082 119.800 -0.043 0.000 2.096 142 Q HA -0.287 4.143 4.340 0.151 0.000 0.204 142 Q C 2.086 178.124 176.000 0.064 0.000 0.982 142 Q CA 2.238 58.046 55.803 0.007 0.000 0.850 142 Q CB -0.501 28.271 28.738 0.058 0.000 0.901 142 Q HN 0.687 nan 8.270 nan 0.000 0.422 143 W N 0.564 121.805 121.300 -0.098 0.000 2.355 143 W HA -0.195 4.551 4.660 0.143 0.000 0.309 143 W C 1.727 178.183 176.519 -0.105 0.000 1.206 143 W CA 1.211 58.512 57.345 -0.074 0.000 1.284 143 W CB -0.396 29.039 29.460 -0.043 0.000 1.145 143 W HN 0.184 nan 8.180 nan 0.000 0.502 144 M N 0.157 119.567 119.600 -0.316 0.000 2.082 144 M HA -0.195 4.376 4.480 0.151 0.000 0.258 144 M C 1.974 178.047 176.300 -0.379 0.000 1.069 144 M CA 1.599 56.591 55.300 -0.514 0.000 1.102 144 M CB -1.883 30.270 32.600 -0.745 0.000 1.336 144 M HN -0.081 nan 8.290 nan 0.000 0.404 145 V N 0.213 119.902 119.914 -0.376 0.000 2.407 145 V HA -0.224 3.986 4.120 0.151 0.000 0.248 145 V C 2.439 178.525 176.094 -0.015 0.000 1.055 145 V CA 1.358 63.433 62.300 -0.375 0.000 1.049 145 V CB -0.676 30.992 31.823 -0.260 0.000 0.662 145 V HN 0.368 nan 8.190 nan 0.000 0.455 146 K N 0.465 120.871 120.400 0.010 0.000 2.283 146 K HA 0.038 4.449 4.320 0.151 0.000 0.202 146 K C 0.957 177.600 176.600 0.071 0.000 1.048 146 K CA 0.397 56.729 56.287 0.074 0.000 0.948 146 K CB -0.222 32.344 32.500 0.110 0.000 0.742 146 K HN 0.460 nan 8.250 nan 0.000 0.458 147 S N 1.383 117.094 115.700 0.020 0.000 2.475 147 S HA 0.264 4.824 4.470 0.151 0.000 0.281 147 S C 0.998 175.598 174.600 -0.001 0.000 1.198 147 S CA -0.604 57.570 58.200 -0.044 0.000 1.063 147 S CB 1.779 64.830 63.200 -0.249 0.000 0.972 147 S HN 0.074 nan 8.310 nan 0.000 0.486 148 R N 1.304 121.765 120.500 -0.066 0.000 2.223 148 R HA 0.186 4.616 4.340 0.151 0.000 0.198 148 R C -0.162 176.048 176.300 -0.149 0.000 0.984 148 R CA 0.390 56.398 56.100 -0.154 0.000 1.018 148 R CB 0.110 30.334 30.300 -0.126 0.000 0.945 148 R HN 0.410 nan 8.270 nan 0.000 0.479 149 V N 3.060 122.904 119.914 -0.116 0.000 2.409 149 V HA 0.326 4.536 4.120 0.151 0.000 0.291 149 V C -0.191 175.804 176.094 -0.165 0.000 1.020 149 V CA -0.628 61.600 62.300 -0.120 0.000 0.848 149 V CB 2.365 34.138 31.823 -0.083 0.000 0.990 149 V HN -0.011 nan 8.190 nan 0.000 0.430 150 I N 4.657 125.094 120.570 -0.222 0.000 2.328 150 I HA 0.299 4.559 4.170 0.151 0.000 0.287 150 I C 0.875 176.831 176.117 -0.268 0.000 1.012 150 I CA 0.046 61.140 61.300 -0.343 0.000 1.195 150 I CB 1.624 39.239 38.000 -0.642 0.000 1.350 150 I HN 0.757 nan 8.210 nan 0.000 0.464 151 S N 4.504 120.081 115.700 -0.204 0.000 2.580 151 S HA 0.030 4.590 4.470 0.151 0.000 0.266 151 S C 1.309 175.833 174.600 -0.126 0.000 1.354 151 S CA -0.117 58.007 58.200 -0.126 0.000 1.008 151 S CB 1.194 64.352 63.200 -0.071 0.000 0.898 151 S HN 0.737 nan 8.310 nan 0.000 0.555 152 E N 1.005 121.163 120.200 -0.070 0.000 2.097 152 E HA -0.210 4.230 4.350 0.151 0.000 0.196 152 E C 1.701 178.286 176.600 -0.025 0.000 1.000 152 E CA 1.469 57.844 56.400 -0.042 0.000 0.804 152 E CB -0.381 29.308 29.700 -0.018 0.000 0.740 152 E HN 0.773 nan 8.360 nan 0.000 0.454 153 L N 0.289 121.505 121.223 -0.011 0.000 2.056 153 L HA -0.165 4.265 4.340 0.151 0.000 0.207 153 L C 2.989 179.872 176.870 0.023 0.000 1.078 153 L CA 1.515 56.369 54.840 0.024 0.000 0.749 153 L CB -0.435 41.655 42.059 0.052 0.000 0.901 153 L HN 0.296 nan 8.230 nan 0.000 0.433 154 Q N 0.021 119.793 119.800 -0.047 0.000 2.124 154 Q HA -0.268 4.162 4.340 0.151 0.000 0.202 154 Q C 2.127 178.073 176.000 -0.090 0.000 0.977 154 Q CA 1.740 57.459 55.803 -0.141 0.000 0.850 154 Q CB 0.078 28.600 28.738 -0.360 0.000 0.901 154 Q HN 0.428 nan 8.270 nan 0.000 0.429 155 E N -0.454 119.675 120.200 -0.118 0.000 2.031 155 E HA -0.233 4.207 4.350 0.151 0.000 0.193 155 E C 1.801 178.474 176.600 0.122 0.000 0.994 155 E CA 1.123 57.508 56.400 -0.024 0.000 0.800 155 E CB -0.171 29.482 29.700 -0.079 0.000 0.752 155 E HN 0.433 nan 8.360 nan 0.000 0.447 156 A N 0.738 123.601 122.820 0.071 0.000 1.933 156 A HA -0.219 4.191 4.320 0.151 0.000 0.218 156 A C 2.525 180.165 177.584 0.093 0.000 1.175 156 A CA 1.462 53.545 52.037 0.076 0.000 0.628 156 A CB -1.251 17.780 19.000 0.052 0.000 0.814 156 A HN 0.607 nan 8.150 nan 0.000 0.444 157 C N -1.225 118.148 119.300 0.120 0.000 2.436 157 C HA -0.143 4.407 4.460 0.151 0.000 0.277 157 C C 2.482 177.587 174.990 0.192 0.000 1.241 157 C CA 1.281 60.394 59.018 0.158 0.000 1.721 157 C CB -1.442 26.429 27.740 0.217 0.000 2.043 157 C HN 0.756 nan 8.230 nan 0.000 0.472 158 W N 1.391 122.722 121.300 0.051 0.000 2.338 158 W HA -0.134 4.611 4.660 0.141 0.000 0.304 158 W C 1.921 178.492 176.519 0.088 0.000 1.212 158 W CA 1.841 59.228 57.345 0.070 0.000 1.264 158 W CB -0.479 29.056 29.460 0.125 0.000 1.142 158 W HN 0.433 nan 8.180 nan 0.000 0.512 159 D N 0.201 120.620 120.400 0.032 0.000 2.123 159 D HA -0.264 4.466 4.640 0.151 0.000 0.196 159 D C 2.075 178.287 176.300 -0.146 0.000 0.992 159 D CA 2.021 55.975 54.000 -0.076 0.000 0.833 159 D CB -0.677 40.143 40.800 0.034 0.000 0.954 159 D HN 0.267 nan 8.370 nan 0.000 0.455 160 M N 0.095 119.649 119.600 -0.078 0.000 2.156 160 M HA -0.118 4.453 4.480 0.151 0.000 0.264 160 M C 1.991 178.225 176.300 -0.110 0.000 1.067 160 M CA 0.865 56.125 55.300 -0.066 0.000 1.131 160 M CB 0.143 32.737 32.600 -0.010 0.000 1.368 160 M HN -0.184 nan 8.290 nan 0.000 0.416 161 V N -0.145 119.683 119.914 -0.143 0.000 2.282 161 V HA -0.291 3.919 4.120 0.151 0.000 0.249 161 V C 2.524 178.470 176.094 -0.247 0.000 1.057 161 V CA 2.247 64.449 62.300 -0.163 0.000 1.032 161 V CB -1.015 30.701 31.823 -0.177 0.000 0.645 161 V HN 0.679 nan 8.190 nan 0.000 0.447 162 S N -0.303 115.065 115.700 -0.554 0.000 2.368 162 S HA -0.149 4.411 4.470 0.151 0.000 0.224 162 S C 2.132 176.625 174.600 -0.179 0.000 1.029 162 S CA 1.551 59.498 58.200 -0.421 0.000 0.988 162 S CB -0.328 62.456 63.200 -0.693 0.000 0.838 162 S HN 0.605 nan 8.310 nan 0.000 0.462 163 A N 1.532 124.253 122.820 -0.165 0.000 1.908 163 A HA -0.048 4.362 4.320 0.151 0.000 0.218 163 A C 2.290 179.818 177.584 -0.093 0.000 1.181 163 A CA 1.812 53.788 52.037 -0.102 0.000 0.627 163 A CB -0.725 18.226 19.000 -0.081 0.000 0.818 163 A HN 0.649 nan 8.150 nan 0.000 0.445 164 M N -0.611 118.931 119.600 -0.097 0.000 2.175 164 M HA -0.111 4.459 4.480 0.151 0.000 0.264 164 M C 2.514 178.709 176.300 -0.175 0.000 1.063 164 M CA 1.270 56.498 55.300 -0.119 0.000 1.119 164 M CB -0.402 32.139 32.600 -0.098 0.000 1.377 164 M HN 0.481 nan 8.290 nan 0.000 0.415 165 A N 0.671 123.439 122.820 -0.086 0.000 1.883 165 A HA -0.098 4.312 4.320 0.151 0.000 0.217 165 A C 2.363 179.929 177.584 -0.030 0.000 1.186 165 A CA 2.037 54.064 52.037 -0.016 0.000 0.624 165 A CB -1.642 17.456 19.000 0.164 0.000 0.822 165 A HN 0.542 nan 8.150 nan 0.000 0.444 166 G N -0.328 108.445 108.800 -0.045 0.000 2.442 166 G HA2 -0.256 3.795 3.960 0.151 0.000 0.219 166 G HA3 -0.256 3.795 3.960 0.151 0.000 0.219 166 G C 1.132 175.988 174.900 -0.073 0.000 1.141 166 G CA 1.248 46.318 45.100 -0.050 0.000 0.763 166 G HN 0.465 nan 8.290 nan 0.000 0.554 167 D N 0.621 120.960 120.400 -0.101 0.000 2.144 167 D HA -0.078 4.652 4.640 0.151 0.000 0.199 167 D C 2.516 178.729 176.300 -0.144 0.000 0.984 167 D CA 0.559 54.492 54.000 -0.112 0.000 0.834 167 D CB -0.152 40.579 40.800 -0.116 0.000 0.955 167 D HN 0.402 nan 8.370 nan 0.000 0.465 168 I N 0.523 120.956 120.570 -0.230 0.000 2.353 168 I HA -0.179 4.082 4.170 0.151 0.000 0.248 168 I C 2.327 178.369 176.117 -0.126 0.000 1.119 168 I CA 0.455 61.589 61.300 -0.278 0.000 1.417 168 I CB -0.118 37.464 38.000 -0.697 0.000 1.078 168 I HN -0.062 nan 8.210 nan 0.000 0.421 169 I N 0.781 121.317 120.570 -0.057 0.000 2.194 169 I HA -0.343 3.917 4.170 0.151 0.000 0.246 169 I C 2.460 178.541 176.117 -0.060 0.000 1.093 169 I CA 1.645 62.922 61.300 -0.038 0.000 1.355 169 I CB -0.420 37.563 38.000 -0.029 0.000 1.046 169 I HN 0.227 nan 8.210 nan 0.000 0.413 170 L N 0.116 121.302 121.223 -0.061 0.000 2.127 170 L HA -0.215 4.216 4.340 0.151 0.000 0.211 170 L C 2.383 179.223 176.870 -0.051 0.000 1.089 170 L CA 1.187 55.996 54.840 -0.051 0.000 0.757 170 L CB -0.494 41.535 42.059 -0.051 0.000 0.899 170 L HN 0.327 nan 8.230 nan 0.000 0.434 171 L N -0.384 120.798 121.223 -0.068 0.000 2.549 171 L HA -0.163 4.267 4.340 0.151 0.000 0.229 171 L C 2.282 179.122 176.870 -0.049 0.000 1.158 171 L CA 0.349 55.153 54.840 -0.060 0.000 0.842 171 L CB -0.332 41.679 42.059 -0.080 0.000 0.952 171 L HN 0.320 nan 8.230 nan 0.000 0.452 172 L N -0.409 120.771 121.223 -0.072 0.000 2.261 172 L HA -0.216 4.215 4.340 0.151 0.000 0.216 172 L C 1.133 178.057 176.870 0.091 0.000 1.114 172 L CA 0.933 55.728 54.840 -0.075 0.000 0.777 172 L CB -0.346 41.619 42.059 -0.157 0.000 0.910 172 L HN 0.305 nan 8.230 nan 0.000 0.440 173 D N -1.072 119.345 120.400 0.028 0.000 2.368 173 D HA 0.050 4.780 4.640 0.151 0.000 0.218 173 D C 0.823 177.125 176.300 0.003 0.000 1.112 173 D CA 0.139 54.145 54.000 0.010 0.000 0.834 173 D CB 0.375 41.165 40.800 -0.017 0.000 0.953 173 D HN 0.005 nan 8.370 nan 0.000 0.505 174 S N 0.513 116.218 115.700 0.009 0.000 2.566 174 S HA -0.064 4.497 4.470 0.151 0.000 0.280 174 S C 1.001 175.607 174.600 0.010 0.000 1.343 174 S CA -0.196 58.005 58.200 0.001 0.000 1.036 174 S CB 0.955 64.154 63.200 -0.003 0.000 0.866 174 S HN -0.069 nan 8.310 nan 0.000 0.526 175 D N 1.478 121.879 120.400 0.003 0.000 2.347 175 D HA 0.017 4.748 4.640 0.151 0.000 0.215 175 D C 0.459 176.766 176.300 0.012 0.000 0.976 175 D CA 0.604 54.608 54.000 0.006 0.000 0.884 175 D CB -0.142 40.659 40.800 0.001 0.000 0.915 175 D HN 0.497 nan 8.370 nan 0.000 0.526 176 N N 1.031 119.738 118.700 0.012 0.000 2.419 176 N HA -0.042 4.789 4.740 0.151 0.000 0.264 176 N C 0.430 175.960 175.510 0.034 0.000 1.031 176 N CA -0.154 52.905 53.050 0.015 0.000 0.951 176 N CB 1.663 40.150 38.487 0.000 0.000 1.101 176 N HN -0.219 nan 8.380 nan 0.000 0.488 177 D N 3.382 123.807 120.400 0.041 0.000 2.123 177 D HA -0.105 4.626 4.640 0.151 0.000 0.196 177 D C 1.747 178.096 176.300 0.082 0.000 0.992 177 D CA 1.803 55.840 54.000 0.063 0.000 0.833 177 D CB -0.167 40.665 40.800 0.052 0.000 0.954 177 D HN 0.798 nan 8.370 nan 0.000 0.455 178 G N 0.053 108.896 108.800 0.072 0.000 2.408 178 G HA2 -0.176 3.875 3.960 0.151 0.000 0.217 178 G HA3 -0.176 3.875 3.960 0.151 0.000 0.217 178 G C 1.870 176.854 174.900 0.140 0.000 1.150 178 G CA 0.541 45.710 45.100 0.115 0.000 0.776 178 G HN 0.354 nan 8.290 nan 0.000 0.542 179 I N 0.150 120.745 120.570 0.041 0.000 2.179 179 I HA -0.157 4.103 4.170 0.151 0.000 0.242 179 I C 3.055 179.205 176.117 0.055 0.000 1.088 179 I CA 0.885 62.192 61.300 0.011 0.000 1.357 179 I CB -0.167 37.816 38.000 -0.029 0.000 1.051 179 I HN 0.090 nan 8.210 nan 0.000 0.409 180 R N 0.059 120.594 120.500 0.058 0.000 2.096 180 R HA -0.173 4.258 4.340 0.151 0.000 0.240 180 R C 2.303 178.611 176.300 0.014 0.000 1.139 180 R CA 2.149 58.278 56.100 0.048 0.000 0.952 180 R CB -0.906 29.487 30.300 0.155 0.000 0.854 180 R HN 0.348 nan 8.270 nan 0.000 0.436 181 T N -0.057 114.545 114.554 0.080 0.000 2.720 181 T HA -0.168 4.272 4.350 0.151 0.000 0.268 181 T C 1.504 176.194 174.700 -0.017 0.000 1.037 181 T CA 1.753 63.875 62.100 0.037 0.000 1.144 181 T CB -0.328 68.579 68.868 0.065 0.000 0.864 181 T HN 0.397 nan 8.240 nan 0.000 0.444 182 H N 0.799 119.855 119.070 -0.023 0.000 2.389 182 H HA 0.271 4.909 4.556 0.137 0.000 0.299 182 H C 2.410 177.728 175.328 -0.017 0.000 1.081 182 H CA 1.131 57.171 56.048 -0.013 0.000 1.345 182 H CB -0.518 29.238 29.762 -0.010 0.000 1.393 182 H HN 0.376 nan 8.280 nan 0.000 0.520 183 A N 0.763 123.623 122.820 0.066 0.000 1.908 183 A HA -0.163 4.247 4.320 0.151 0.000 0.218 183 A C 2.344 179.897 177.584 -0.053 0.000 1.181 183 A CA 1.583 53.618 52.037 -0.003 0.000 0.627 183 A CB -0.843 18.112 19.000 -0.075 0.000 0.818 183 A HN 0.370 nan 8.150 nan 0.000 0.445 184 I N -0.120 120.348 120.570 -0.169 0.000 2.118 184 I HA -0.370 3.890 4.170 0.151 0.000 0.241 184 I C 2.970 179.011 176.117 -0.127 0.000 1.070 184 I CA 1.445 62.606 61.300 -0.231 0.000 1.327 184 I CB -0.407 37.438 38.000 -0.258 0.000 1.034 184 I HN 0.366 nan 8.210 nan 0.000 0.405 185 A N 0.231 123.004 122.820 -0.078 0.000 1.933 185 A HA -0.248 4.163 4.320 0.151 0.000 0.218 185 A C 2.245 179.807 177.584 -0.036 0.000 1.175 185 A CA 1.469 53.469 52.037 -0.060 0.000 0.628 185 A CB -0.969 17.994 19.000 -0.061 0.000 0.814 185 A HN 0.492 nan 8.150 nan 0.000 0.444 186 F N 0.588 120.480 119.950 -0.096 0.000 2.134 186 F HA -0.137 4.385 4.527 -0.009 0.000 0.299 186 F C 2.150 177.865 175.800 -0.141 0.000 1.097 186 F CA 1.939 59.881 58.000 -0.097 0.000 1.264 186 F CB -0.198 38.750 39.000 -0.087 0.000 1.001 186 F HN 0.025 nan 8.300 nan 0.000 0.479 187 V N 0.708 120.559 119.914 -0.105 0.000 2.358 187 V HA -0.278 3.933 4.120 0.151 0.000 0.246 187 V C 2.402 178.332 176.094 -0.272 0.000 1.047 187 V CA 2.118 64.293 62.300 -0.208 0.000 1.035 187 V CB -0.773 30.974 31.823 -0.127 0.000 0.658 187 V HN 0.456 nan 8.190 nan 0.000 0.452 188 E N 0.621 120.696 120.200 -0.210 0.000 2.065 188 E HA -0.264 4.176 4.350 0.151 0.000 0.201 188 E C 2.247 178.727 176.600 -0.200 0.000 1.016 188 E CA 1.881 58.175 56.400 -0.177 0.000 0.818 188 E CB -0.527 29.100 29.700 -0.123 0.000 0.749 188 E HN 0.571 nan 8.360 nan 0.000 0.453 189 G N 1.095 109.742 108.800 -0.256 0.000 2.422 189 G HA2 -0.252 3.799 3.960 0.151 0.000 0.218 189 G HA3 -0.252 3.799 3.960 0.151 0.000 0.218 189 G C 1.516 176.218 174.900 -0.330 0.000 1.146 189 G CA 0.812 45.759 45.100 -0.256 0.000 0.769 189 G HN 0.301 nan 8.290 nan 0.000 0.547 190 L N 0.651 121.548 121.223 -0.543 0.000 2.027 190 L HA 0.101 4.531 4.340 0.151 0.000 0.206 190 L C 2.717 179.432 176.870 -0.258 0.000 1.074 190 L CA 1.306 55.824 54.840 -0.535 0.000 0.745 190 L CB -0.371 41.268 42.059 -0.699 0.000 0.898 190 L HN 0.251 nan 8.230 nan 0.000 0.433 191 I N -1.595 118.837 120.570 -0.229 0.000 2.163 191 I HA -0.319 3.941 4.170 0.151 0.000 0.243 191 I C 2.296 178.410 176.117 -0.005 0.000 1.085 191 I CA 1.405 62.614 61.300 -0.151 0.000 1.347 191 I CB -0.428 37.438 38.000 -0.223 0.000 1.044 191 I HN 0.083 nan 8.210 nan 0.000 0.408 192 V N 0.170 120.076 119.914 -0.015 0.000 2.358 192 V HA -0.255 3.955 4.120 0.151 0.000 0.246 192 V C 2.480 178.612 176.094 0.064 0.000 1.047 192 V CA 2.389 64.722 62.300 0.054 0.000 1.035 192 V CB -0.945 30.888 31.823 0.016 0.000 0.658 192 V HN 0.460 nan 8.190 nan 0.000 0.452 193 T N 0.570 115.141 114.554 0.028 0.000 2.720 193 T HA -0.097 4.344 4.350 0.151 0.000 0.268 193 T C 1.447 176.209 174.700 0.102 0.000 1.037 193 T CA 1.341 63.485 62.100 0.073 0.000 1.144 193 T CB -0.253 68.680 68.868 0.109 0.000 0.864 193 T HN 0.304 nan 8.240 nan 0.000 0.444 194 L N 1.856 123.138 121.223 0.098 0.000 2.728 194 L HA 0.278 4.709 4.340 0.151 0.000 0.235 194 L C 0.456 177.465 176.870 0.232 0.000 1.197 194 L CA -0.361 54.556 54.840 0.129 0.000 0.992 194 L CB -0.377 41.738 42.059 0.094 0.000 1.263 194 L HN 0.216 nan 8.230 nan 0.000 0.484 195 S N -1.156 114.691 115.700 0.246 0.000 2.599 195 S HA 0.721 5.281 4.470 0.151 0.000 0.287 195 S C -2.972 171.701 174.600 0.120 0.000 1.105 195 S CA -1.620 56.790 58.200 0.350 0.000 0.899 195 S CB 2.339 65.890 63.200 0.585 0.000 1.100 195 S HN -0.191 nan 8.310 nan 0.000 0.482 196 P HA 0.376 nan 4.420 nan 0.000 0.288 196 P C -0.867 176.418 177.300 -0.023 0.000 1.267 196 P CA -0.632 62.450 63.100 -0.031 0.000 0.815 196 P CB 0.531 32.176 31.700 -0.091 0.000 0.989 197 R N 2.400 122.899 120.500 -0.002 0.000 2.570 197 R HA 0.257 4.688 4.340 0.151 0.000 0.277 197 R C 0.581 176.870 176.300 -0.018 0.000 1.039 197 R CA 0.399 56.497 56.100 -0.003 0.000 1.065 197 R CB -0.053 30.250 30.300 0.005 0.000 0.964 197 R HN 0.520 nan 8.270 nan 0.000 0.428 198 M N 0.878 120.469 119.600 -0.014 0.000 2.705 198 M HA 0.298 4.868 4.480 0.151 0.000 0.311 198 M C 1.157 177.460 176.300 0.006 0.000 1.214 198 M CA -0.566 54.726 55.300 -0.014 0.000 0.920 198 M CB 1.799 34.388 32.600 -0.019 0.000 1.687 198 M HN 0.712 nan 8.290 nan 0.000 0.481 199 A N 0.598 123.420 122.820 0.003 0.000 1.948 199 A HA -0.186 4.224 4.320 0.151 0.000 0.220 199 A C 1.288 178.883 177.584 0.019 0.000 1.177 199 A CA 2.345 54.385 52.037 0.006 0.000 0.636 199 A CB -0.748 18.251 19.000 -0.001 0.000 0.815 199 A HN 0.931 nan 8.150 nan 0.000 0.449 200 D N -0.902 119.524 120.400 0.045 0.000 2.402 200 D HA 0.128 4.859 4.640 0.151 0.000 0.216 200 D C -0.153 176.255 176.300 0.179 0.000 1.128 200 D CA 0.052 54.098 54.000 0.077 0.000 0.833 200 D CB -0.573 40.282 40.800 0.091 0.000 0.971 200 D HN 0.133 nan 8.370 nan 0.000 0.503 201 S N 0.841 116.612 115.700 0.120 0.000 2.546 201 S HA -0.021 4.539 4.470 0.151 0.000 0.290 201 S C 0.210 174.890 174.600 0.134 0.000 1.290 201 S CA -0.127 58.147 58.200 0.124 0.000 1.069 201 S CB 1.038 64.269 63.200 0.051 0.000 0.846 201 S HN 0.269 nan 8.310 nan 0.000 0.495 202 E N 3.202 123.512 120.200 0.183 0.000 2.014 202 E HA 0.207 4.647 4.350 0.151 0.000 0.275 202 E C -0.898 175.747 176.600 0.076 0.000 0.997 202 E CA -0.463 56.015 56.400 0.130 0.000 0.804 202 E CB 0.261 30.084 29.700 0.205 0.000 1.090 202 E HN 0.380 nan 8.360 nan 0.000 0.401 203 I N 6.191 126.786 120.570 0.041 0.000 2.330 203 I HA 0.294 4.554 4.170 0.151 0.000 0.289 203 I C -2.052 174.072 176.117 0.011 0.000 1.001 203 I CA -2.782 58.530 61.300 0.020 0.000 1.193 203 I CB 0.652 38.652 38.000 -0.001 0.000 1.345 203 I HN 0.353 nan 8.210 nan 0.000 0.461 204 P HA 0.149 nan 4.420 nan 0.000 0.265 204 P C 0.925 178.225 177.300 0.001 0.000 1.193 204 P CA -0.320 62.788 63.100 0.013 0.000 0.765 204 P CB 0.773 32.484 31.700 0.019 0.000 0.823 205 R N 2.824 123.325 120.500 0.002 0.000 2.091 205 R HA -0.112 4.318 4.340 0.151 0.000 0.238 205 R C 1.765 178.068 176.300 0.004 0.000 1.136 205 R CA 1.456 57.553 56.100 -0.006 0.000 0.959 205 R CB -0.438 29.866 30.300 0.007 0.000 0.856 205 R HN 0.372 nan 8.270 nan 0.000 0.437 206 R N 0.633 121.146 120.500 0.022 0.000 2.241 206 R HA -0.071 4.359 4.340 0.151 0.000 0.224 206 R C 1.506 177.831 176.300 0.041 0.000 1.101 206 R CA 0.941 57.065 56.100 0.039 0.000 0.995 206 R CB -0.212 30.109 30.300 0.035 0.000 0.870 206 R HN 0.462 nan 8.270 nan 0.000 0.463 207 Q N -0.577 119.233 119.800 0.017 0.000 2.247 207 Q HA 0.012 4.442 4.340 0.151 0.000 0.204 207 Q C 1.127 177.113 176.000 -0.024 0.000 0.872 207 Q CA -0.178 55.634 55.803 0.014 0.000 0.951 207 Q CB 0.638 29.384 28.738 0.014 0.000 1.099 207 Q HN 0.070 nan 8.270 nan 0.000 0.501 208 E N 0.864 121.007 120.200 -0.095 0.000 2.130 208 E HA -0.213 4.227 4.350 0.151 0.000 0.196 208 E C 0.526 176.932 176.600 -0.322 0.000 0.998 208 E CA 1.685 57.929 56.400 -0.259 0.000 0.806 208 E CB 0.063 29.495 29.700 -0.446 0.000 0.738 208 E HN 0.509 nan 8.360 nan 0.000 0.459 209 H N -0.369 118.714 119.070 0.022 0.000 2.529 209 H HA 0.222 4.867 4.556 0.148 0.000 0.277 209 H C -0.447 174.897 175.328 0.027 0.000 1.004 209 H CA -0.019 56.043 56.048 0.022 0.000 1.167 209 H CB 0.219 29.991 29.762 0.018 0.000 1.445 209 H HN 0.027 nan 8.280 nan 0.000 0.554 210 D N 0.911 121.364 120.400 0.089 0.000 2.382 210 D HA 0.040 4.770 4.640 0.151 0.000 0.245 210 D C 0.639 176.979 176.300 0.067 0.000 1.120 210 D CA -0.210 53.837 54.000 0.078 0.000 0.890 210 D CB 1.108 41.945 40.800 0.061 0.000 1.201 210 D HN 0.250 nan 8.370 nan 0.000 0.433 211 I N 1.177 121.790 120.570 0.071 0.000 2.892 211 I HA -0.001 4.259 4.170 0.151 0.000 0.287 211 I C 0.324 176.476 176.117 0.059 0.000 1.205 211 I CA 0.617 61.952 61.300 0.059 0.000 1.409 211 I CB 0.286 38.316 38.000 0.049 0.000 1.367 211 I HN 0.432 nan 8.210 nan 0.000 0.597 212 S N 5.636 121.366 115.700 0.050 0.000 2.618 212 S HA 0.296 4.856 4.470 0.151 0.000 0.277 212 S C 0.178 174.802 174.600 0.041 0.000 1.138 212 S CA -0.913 57.317 58.200 0.050 0.000 0.844 212 S CB 1.472 64.698 63.200 0.043 0.000 1.127 212 S HN 0.661 nan 8.310 nan 0.000 0.474 213 L N 1.689 122.930 121.223 0.029 0.000 2.083 213 L HA -0.072 4.358 4.340 0.151 0.000 0.209 213 L C 2.231 179.146 176.870 0.076 0.000 1.083 213 L CA 2.557 57.381 54.840 -0.027 0.000 0.752 213 L CB -0.884 41.095 42.059 -0.133 0.000 0.899 213 L HN 0.941 nan 8.230 nan 0.000 0.433 214 D N -0.936 119.513 120.400 0.083 0.000 2.265 214 D HA -0.271 4.459 4.640 0.151 0.000 0.208 214 D C 1.593 177.950 176.300 0.096 0.000 0.977 214 D CA 1.036 55.102 54.000 0.111 0.000 0.871 214 D CB -0.359 40.466 40.800 0.042 0.000 0.925 214 D HN 0.438 nan 8.370 nan 0.000 0.485 215 R N -0.007 120.538 120.500 0.075 0.000 2.334 215 R HA 0.317 4.747 4.340 0.151 0.000 0.220 215 R C 0.289 176.629 176.300 0.067 0.000 0.917 215 R CA -0.109 56.027 56.100 0.060 0.000 1.073 215 R CB 0.413 30.740 30.300 0.046 0.000 1.056 215 R HN 0.248 nan 8.270 nan 0.000 0.506 216 I N 2.474 123.112 120.570 0.112 0.000 2.321 216 I HA 0.242 4.502 4.170 0.151 0.000 0.291 216 I C -2.174 174.040 176.117 0.162 0.000 0.998 216 I CA -2.617 58.749 61.300 0.110 0.000 1.227 216 I CB 1.548 39.600 38.000 0.088 0.000 1.368 216 I HN -0.280 nan 8.210 nan 0.000 0.466 217 P HA 0.099 nan 4.420 nan 0.000 0.266 217 P C 0.251 177.600 177.300 0.081 0.000 1.195 217 P CA -0.163 62.985 63.100 0.080 0.000 0.768 217 P CB 0.520 32.278 31.700 0.097 0.000 0.838 218 R N 1.848 122.323 120.500 -0.043 0.000 2.235 218 R HA -0.069 4.361 4.340 0.151 0.000 0.213 218 R C 0.339 176.636 176.300 -0.006 0.000 1.059 218 R CA 1.348 57.385 56.100 -0.105 0.000 0.997 218 R CB -0.347 29.771 30.300 -0.304 0.000 0.884 218 R HN 0.634 nan 8.270 nan 0.000 0.462 219 D N -1.715 118.693 120.400 0.013 0.000 2.559 219 D HA -0.034 4.696 4.640 0.151 0.000 0.234 219 D C -0.102 176.223 176.300 0.042 0.000 1.226 219 D CA -0.515 53.497 54.000 0.020 0.000 0.830 219 D CB -0.249 40.544 40.800 -0.012 0.000 1.028 219 D HN 0.110 nan 8.370 nan 0.000 0.492 220 H N 1.184 120.259 119.070 0.007 0.000 2.964 220 H HA 0.091 4.740 4.556 0.155 0.000 0.328 220 H C -1.101 174.238 175.328 0.018 0.000 1.030 220 H CA -0.998 55.054 56.048 0.008 0.000 1.445 220 H CB 1.245 31.009 29.762 0.002 0.000 1.449 220 H HN -0.046 nan 8.280 nan 0.000 0.581 221 P HA -0.125 nan 4.420 nan 0.000 0.225 221 P C 0.432 177.825 177.300 0.155 0.000 1.156 221 P CA 1.090 64.184 63.100 -0.011 0.000 0.787 221 P CB 0.269 31.919 31.700 -0.084 0.000 0.802 222 Y N -0.008 120.400 120.300 0.180 0.000 2.594 222 Y HA 0.273 4.912 4.550 0.148 0.000 0.283 222 Y C 0.948 176.926 175.900 0.129 0.000 1.140 222 Y CA -0.159 58.036 58.100 0.158 0.000 1.261 222 Y CB 0.215 38.732 38.460 0.096 0.000 1.358 222 Y HN -0.370 nan 8.280 nan 0.000 0.513 223 I N 3.849 124.455 120.570 0.060 0.000 2.363 223 I HA 0.119 4.379 4.170 0.151 0.000 0.292 223 I C -0.574 175.493 176.117 -0.082 0.000 1.075 223 I CA 0.049 61.168 61.300 -0.301 0.000 1.333 223 I CB 0.466 38.122 38.000 -0.573 0.000 1.415 223 I HN 0.341 nan 8.210 nan 0.000 0.502 224 Q N 5.387 125.153 119.800 -0.058 0.000 2.349 224 Q HA 0.073 4.503 4.340 0.151 0.000 0.254 224 Q C 0.692 176.756 176.000 0.106 0.000 0.980 224 Q CA -0.296 55.537 55.803 0.050 0.000 0.924 224 Q CB 1.144 29.904 28.738 0.037 0.000 1.209 224 Q HN 0.568 nan 8.270 nan 0.000 0.445 225 Y N 4.682 124.998 120.300 0.027 0.000 2.062 225 Y HA -0.433 4.211 4.550 0.156 0.000 0.276 225 Y C 1.409 177.377 175.900 0.114 0.000 1.189 225 Y CA 2.331 60.460 58.100 0.049 0.000 1.130 225 Y CB 0.210 38.683 38.460 0.021 0.000 0.959 225 Y HN 0.652 nan 8.280 nan 0.000 0.499 226 N N -0.248 118.667 118.700 0.358 0.000 2.166 226 N HA -0.174 4.656 4.740 0.151 0.000 0.186 226 N C 1.881 177.522 175.510 0.218 0.000 1.019 226 N CA 1.689 54.931 53.050 0.320 0.000 0.856 226 N CB -0.685 37.952 38.487 0.250 0.000 0.993 226 N HN 0.329 nan 8.380 nan 0.000 0.426 227 V N 1.406 121.405 119.914 0.141 0.000 2.307 227 V HA -0.127 4.083 4.120 0.151 0.000 0.245 227 V C 2.361 178.507 176.094 0.087 0.000 1.045 227 V CA 1.058 63.416 62.300 0.095 0.000 1.024 227 V CB -0.528 31.337 31.823 0.069 0.000 0.651 227 V HN 0.240 nan 8.190 nan 0.000 0.449 228 L N -0.867 120.405 121.223 0.082 0.000 2.042 228 L HA -0.261 4.169 4.340 0.151 0.000 0.210 228 L C 2.432 179.362 176.870 0.101 0.000 1.076 228 L CA 2.326 57.216 54.840 0.083 0.000 0.749 228 L CB -0.634 41.451 42.059 0.043 0.000 0.893 228 L HN 0.581 nan 8.230 nan 0.000 0.432 229 W N 1.537 122.753 121.300 -0.140 0.000 2.318 229 W HA -0.247 4.501 4.660 0.146 0.000 0.313 229 W C 2.280 178.793 176.519 -0.009 0.000 1.221 229 W CA 1.439 58.724 57.345 -0.099 0.000 1.266 229 W CB 0.065 29.462 29.460 -0.104 0.000 1.150 229 W HN 0.202 nan 8.180 nan 0.000 0.496 230 E N 0.440 120.587 120.200 -0.089 0.000 2.072 230 E HA -0.197 4.243 4.350 0.151 0.000 0.191 230 E C 1.857 178.345 176.600 -0.186 0.000 0.985 230 E CA 1.248 57.519 56.400 -0.216 0.000 0.801 230 E CB -0.621 29.040 29.700 -0.066 0.000 0.750 230 E HN 0.397 nan 8.360 nan 0.000 0.452 231 E N 0.214 120.361 120.200 -0.088 0.000 2.085 231 E HA -0.131 4.309 4.350 0.151 0.000 0.194 231 E C 2.142 178.666 176.600 -0.127 0.000 0.994 231 E CA 1.178 57.533 56.400 -0.075 0.000 0.801 231 E CB -0.487 29.214 29.700 0.001 0.000 0.743 231 E HN 0.354 nan 8.360 nan 0.000 0.453 232 G N 1.391 110.112 108.800 -0.132 0.000 2.402 232 G HA2 -0.243 3.807 3.960 0.151 0.000 0.216 232 G HA3 -0.243 3.807 3.960 0.151 0.000 0.216 232 G C 1.627 176.344 174.900 -0.304 0.000 1.162 232 G CA 0.550 45.556 45.100 -0.157 0.000 0.777 232 G HN 0.207 nan 8.290 nan 0.000 0.539 233 K N 0.505 120.636 120.400 -0.448 0.000 2.097 233 K HA 0.040 4.451 4.320 0.151 0.000 0.206 233 K C 2.903 179.305 176.600 -0.329 0.000 1.049 233 K CA 0.940 56.938 56.287 -0.483 0.000 0.933 233 K CB -0.162 31.974 32.500 -0.607 0.000 0.717 233 K HN 0.272 nan 8.250 nan 0.000 0.442 234 A N 1.445 124.113 122.820 -0.253 0.000 1.930 234 A HA -0.081 4.329 4.320 0.151 0.000 0.217 234 A C 2.354 179.837 177.584 -0.169 0.000 1.175 234 A CA 1.685 53.617 52.037 -0.176 0.000 0.627 234 A CB -0.582 18.340 19.000 -0.130 0.000 0.815 234 A HN 0.320 nan 8.150 nan 0.000 0.443 235 A N -0.308 122.400 122.820 -0.186 0.000 1.883 235 A HA -0.069 4.341 4.320 0.151 0.000 0.217 235 A C 2.139 179.595 177.584 -0.214 0.000 1.186 235 A CA 1.806 53.734 52.037 -0.181 0.000 0.624 235 A CB -0.657 18.226 19.000 -0.196 0.000 0.822 235 A HN 0.730 nan 8.150 nan 0.000 0.444 236 L N 0.191 121.235 121.223 -0.298 0.000 2.046 236 L HA -0.152 4.278 4.340 0.151 0.000 0.208 236 L C 2.150 178.875 176.870 -0.240 0.000 1.077 236 L CA 2.461 57.092 54.840 -0.349 0.000 0.747 236 L CB -0.822 40.868 42.059 -0.615 0.000 0.896 236 L HN 0.537 nan 8.230 nan 0.000 0.432 237 E N -0.865 119.209 120.200 -0.211 0.000 2.070 237 E HA -0.284 4.156 4.350 0.151 0.000 0.197 237 E C 2.135 178.687 176.600 -0.080 0.000 1.004 237 E CA 1.496 57.818 56.400 -0.130 0.000 0.805 237 E CB -0.160 29.471 29.700 -0.114 0.000 0.744 237 E HN 0.553 nan 8.360 nan 0.000 0.451 238 Q N 0.242 119.992 119.800 -0.083 0.000 2.084 238 Q HA -0.140 4.290 4.340 0.151 0.000 0.202 238 Q C 2.313 178.308 176.000 -0.009 0.000 0.978 238 Q CA 0.822 56.601 55.803 -0.040 0.000 0.844 238 Q CB -0.393 28.311 28.738 -0.056 0.000 0.898 238 Q HN 0.240 nan 8.270 nan 0.000 0.426 239 L N 0.308 121.493 121.223 -0.064 0.000 2.056 239 L HA -0.100 4.331 4.340 0.151 0.000 0.207 239 L C 2.091 178.991 176.870 0.051 0.000 1.078 239 L CA 1.351 56.168 54.840 -0.040 0.000 0.749 239 L CB -0.588 41.397 42.059 -0.123 0.000 0.901 239 L HN 0.135 nan 8.230 nan 0.000 0.433 240 L N -0.748 120.472 121.223 -0.005 0.000 2.046 240 L HA -0.228 4.203 4.340 0.151 0.000 0.208 240 L C 2.599 179.504 176.870 0.059 0.000 1.077 240 L CA 1.385 56.235 54.840 0.018 0.000 0.747 240 L CB -0.672 41.367 42.059 -0.033 0.000 0.896 240 L HN 0.237 nan 8.230 nan 0.000 0.432 241 K N -0.425 120.011 120.400 0.059 0.000 2.026 241 K HA -0.204 4.206 4.320 0.151 0.000 0.208 241 K C 2.133 178.812 176.600 0.130 0.000 1.048 241 K CA 1.593 57.927 56.287 0.079 0.000 0.929 241 K CB -0.384 32.153 32.500 0.063 0.000 0.713 241 K HN 0.104 nan 8.250 nan 0.000 0.439 242 F N 2.048 121.995 119.950 -0.005 0.000 2.091 242 F HA -0.304 4.328 4.527 0.175 0.000 0.299 242 F C 2.499 178.316 175.800 0.029 0.000 1.103 242 F CA 1.775 59.769 58.000 -0.009 0.000 1.228 242 F CB -0.237 38.735 39.000 -0.046 0.000 0.984 242 F HN -0.064 nan 8.300 nan 0.000 0.477 243 M N -0.298 119.431 119.600 0.216 0.000 2.202 243 M HA -0.141 4.430 4.480 0.151 0.000 0.262 243 M C 1.457 177.759 176.300 0.002 0.000 1.063 243 M CA 1.605 56.979 55.300 0.123 0.000 1.097 243 M CB -0.477 32.212 32.600 0.147 0.000 1.382 243 M HN 0.019 nan 8.290 nan 0.000 0.413 244 V N -0.888 119.035 119.914 0.015 0.000 3.650 244 V HA 0.023 4.233 4.120 0.151 0.000 0.271 244 V C 0.255 176.332 176.094 -0.029 0.000 1.281 244 V CA 0.050 62.350 62.300 -0.001 0.000 1.120 244 V CB -1.118 30.716 31.823 0.020 0.000 0.856 244 V HN 0.469 nan 8.190 nan 0.000 0.443 245 H N 2.425 121.400 119.070 -0.158 0.000 2.764 245 H HA 0.145 4.793 4.556 0.153 0.000 0.341 245 H C -1.235 173.991 175.328 -0.170 0.000 1.072 245 H CA -1.175 54.768 56.048 -0.174 0.000 1.444 245 H CB 1.464 31.075 29.762 -0.251 0.000 1.458 245 H HN 0.041 nan 8.280 nan 0.000 0.572 246 P HA -0.012 nan 4.420 nan 0.000 0.237 246 P C 0.202 177.436 177.300 -0.110 0.000 1.178 246 P CA 0.967 63.931 63.100 -0.227 0.000 0.766 246 P CB 0.389 31.936 31.700 -0.254 0.000 0.876 247 A N 0.166 123.013 122.820 0.044 0.000 2.390 247 A HA 0.256 4.667 4.320 0.151 0.000 0.232 247 A C 1.186 178.786 177.584 0.026 0.000 1.233 247 A CA -0.437 51.657 52.037 0.095 0.000 0.907 247 A CB -0.705 18.410 19.000 0.191 0.000 0.967 247 A HN 0.288 nan 8.150 nan 0.000 0.512 248 I N -0.613 119.924 120.570 -0.055 0.000 2.720 248 I HA 0.461 4.721 4.170 0.151 0.000 0.287 248 I C 0.554 176.628 176.117 -0.072 0.000 1.090 248 I CA -0.317 60.883 61.300 -0.168 0.000 1.384 248 I CB 1.067 38.781 38.000 -0.476 0.000 1.420 248 I HN 0.176 nan 8.210 nan 0.000 0.575 249 S N 3.139 118.823 115.700 -0.027 0.000 2.634 249 S HA 0.145 4.705 4.470 0.151 0.000 0.261 249 S C 1.261 175.865 174.600 0.007 0.000 1.271 249 S CA -0.094 58.108 58.200 0.003 0.000 0.985 249 S CB 1.352 64.569 63.200 0.029 0.000 0.968 249 S HN 0.919 nan 8.310 nan 0.000 0.568 250 S N 0.876 116.583 115.700 0.011 0.000 2.383 250 S HA -0.077 4.483 4.470 0.151 0.000 0.227 250 S C 1.769 176.384 174.600 0.026 0.000 1.026 250 S CA 0.959 59.166 58.200 0.012 0.000 0.981 250 S CB -1.025 62.181 63.200 0.010 0.000 0.818 250 S HN 0.696 nan 8.310 nan 0.000 0.472 251 I N 2.705 123.296 120.570 0.036 0.000 2.286 251 I HA -0.145 4.115 4.170 0.151 0.000 0.245 251 I C 2.486 178.641 176.117 0.064 0.000 1.104 251 I CA 1.253 62.579 61.300 0.044 0.000 1.397 251 I CB -0.690 37.337 38.000 0.044 0.000 1.072 251 I HN 0.388 nan 8.210 nan 0.000 0.417 252 N N 0.777 119.536 118.700 0.099 0.000 2.043 252 N HA -0.234 4.596 4.740 0.151 0.000 0.193 252 N C 1.880 177.504 175.510 0.189 0.000 1.037 252 N CA 1.028 54.196 53.050 0.196 0.000 0.851 252 N CB -0.177 38.481 38.487 0.285 0.000 1.027 252 N HN 0.139 nan 8.380 nan 0.000 0.422 253 L N 1.377 122.653 121.223 0.088 0.000 1.990 253 L HA -0.204 4.226 4.340 0.151 0.000 0.213 253 L C 2.667 179.543 176.870 0.009 0.000 1.072 253 L CA 2.031 56.893 54.840 0.037 0.000 0.755 253 L CB -1.295 40.757 42.059 -0.012 0.000 0.889 253 L HN 0.342 nan 8.230 nan 0.000 0.432 254 T N -5.213 109.345 114.554 0.007 0.000 2.746 254 T HA -0.172 4.269 4.350 0.151 0.000 0.267 254 T C 1.786 176.457 174.700 -0.048 0.000 1.039 254 T CA 1.756 63.850 62.100 -0.012 0.000 1.142 254 T CB -1.099 67.792 68.868 0.039 0.000 0.866 254 T HN 0.384 nan 8.240 nan 0.000 0.444 255 T N 2.231 116.781 114.554 -0.008 0.000 2.708 255 T HA 0.075 4.515 4.350 0.151 0.000 0.266 255 T C 2.474 177.141 174.700 -0.055 0.000 1.037 255 T CA 1.394 63.478 62.100 -0.027 0.000 1.146 255 T CB -0.862 67.999 68.868 -0.011 0.000 0.865 255 T HN 0.619 nan 8.240 nan 0.000 0.435 256 A N 1.110 123.931 122.820 0.002 0.000 1.930 256 A HA 0.063 4.473 4.320 0.151 0.000 0.217 256 A C 2.317 179.875 177.584 -0.043 0.000 1.175 256 A CA 1.027 53.076 52.037 0.019 0.000 0.627 256 A CB -0.804 18.314 19.000 0.197 0.000 0.815 256 A HN 0.465 nan 8.150 nan 0.000 0.443 257 L N -0.636 120.502 121.223 -0.142 0.000 2.012 257 L HA -0.164 4.266 4.340 0.151 0.000 0.210 257 L C 2.885 179.472 176.870 -0.472 0.000 1.073 257 L CA 1.247 55.908 54.840 -0.298 0.000 0.748 257 L CB -1.047 40.718 42.059 -0.489 0.000 0.891 257 L HN 0.487 nan 8.230 nan 0.000 0.431 258 G N -0.750 107.647 108.800 -0.673 0.000 2.491 258 G HA2 -0.290 3.760 3.960 0.151 0.000 0.218 258 G HA3 -0.290 3.760 3.960 0.151 0.000 0.218 258 G C 1.737 176.582 174.900 -0.091 0.000 1.180 258 G CA 1.086 45.966 45.100 -0.366 0.000 0.774 258 G HN 0.346 nan 8.290 nan 0.000 0.562 259 S N 0.373 116.024 115.700 -0.082 0.000 2.370 259 S HA -0.051 4.509 4.470 0.151 0.000 0.226 259 S C 2.334 176.913 174.600 -0.035 0.000 1.033 259 S CA 1.089 59.257 58.200 -0.053 0.000 1.011 259 S CB -0.284 62.869 63.200 -0.077 0.000 0.852 259 S HN 0.314 nan 8.310 nan 0.000 0.457 260 L N 0.785 121.999 121.223 -0.014 0.000 2.093 260 L HA -0.095 4.335 4.340 0.151 0.000 0.208 260 L C 2.718 179.586 176.870 -0.004 0.000 1.085 260 L CA 1.051 55.889 54.840 -0.004 0.000 0.755 260 L CB -0.610 41.490 42.059 0.069 0.000 0.904 260 L HN 0.322 nan 8.230 nan 0.000 0.435 261 A N 0.190 123.052 122.820 0.070 0.000 1.898 261 A HA -0.197 4.213 4.320 0.151 0.000 0.216 261 A C 2.031 179.645 177.584 0.051 0.000 1.181 261 A CA 1.689 53.782 52.037 0.093 0.000 0.620 261 A CB -0.506 18.653 19.000 0.264 0.000 0.819 261 A HN 0.402 nan 8.150 nan 0.000 0.442 262 N N 0.384 119.114 118.700 0.050 0.000 2.069 262 N HA -0.150 4.680 4.740 0.151 0.000 0.191 262 N C 1.609 177.127 175.510 0.014 0.000 1.031 262 N CA 1.787 54.857 53.050 0.033 0.000 0.852 262 N CB -0.537 37.963 38.487 0.022 0.000 1.018 262 N HN 0.574 nan 8.380 nan 0.000 0.423 263 I N 1.036 121.608 120.570 0.003 0.000 2.226 263 I HA -0.250 4.010 4.170 0.151 0.000 0.245 263 I C 2.308 178.446 176.117 0.037 0.000 1.100 263 I CA 1.113 62.430 61.300 0.028 0.000 1.374 263 I CB -0.333 37.663 38.000 -0.006 0.000 1.057 263 I HN 0.073 nan 8.210 nan 0.000 0.413 264 A N 0.876 123.680 122.820 -0.026 0.000 1.908 264 A HA -0.226 4.184 4.320 0.151 0.000 0.218 264 A C 2.417 179.887 177.584 -0.189 0.000 1.181 264 A CA 1.734 53.716 52.037 -0.092 0.000 0.627 264 A CB -0.564 18.347 19.000 -0.149 0.000 0.818 264 A HN 0.344 nan 8.150 nan 0.000 0.445 265 R N -0.925 119.482 120.500 -0.156 0.000 2.075 265 R HA -0.059 4.371 4.340 0.151 0.000 0.226 265 R C 2.403 178.644 176.300 -0.099 0.000 1.114 265 R CA 1.449 57.416 56.100 -0.222 0.000 0.972 265 R CB -0.282 30.030 30.300 0.020 0.000 0.869 265 R HN 0.673 nan 8.270 nan 0.000 0.437 266 Q N -0.129 119.663 119.800 -0.013 0.000 2.230 266 Q HA 0.021 4.451 4.340 0.151 0.000 0.202 266 Q C 0.191 176.204 176.000 0.022 0.000 0.963 266 Q CA 0.793 56.611 55.803 0.026 0.000 0.866 266 Q CB 0.477 29.238 28.738 0.037 0.000 0.931 266 Q HN -0.019 nan 8.270 nan 0.000 0.452 267 R N -0.065 120.443 120.500 0.013 0.000 2.644 267 R HA 0.211 4.642 4.340 0.151 0.000 0.271 267 R C -2.412 173.843 176.300 -0.076 0.000 1.687 267 R CA -1.643 54.459 56.100 0.004 0.000 1.655 267 R CB 0.831 31.233 30.300 0.170 0.000 1.285 267 R HN 0.021 nan 8.270 nan 0.000 0.643 268 P HA -0.074 nan 4.420 nan 0.000 0.230 268 P C 0.902 178.151 177.300 -0.085 0.000 1.158 268 P CA 0.846 63.874 63.100 -0.119 0.000 0.769 268 P CB 0.157 31.811 31.700 -0.077 0.000 0.807 269 M N -3.704 115.784 119.600 -0.187 0.000 2.460 269 M HA -0.011 4.560 4.480 0.151 0.000 0.263 269 M C 0.708 176.883 176.300 -0.210 0.000 1.071 269 M CA 1.701 56.870 55.300 -0.217 0.000 1.096 269 M CB -1.202 31.192 32.600 -0.344 0.000 1.408 269 M HN -0.180 nan 8.290 nan 0.000 0.463 270 F N -0.381 119.566 119.950 -0.005 0.000 2.693 270 F HA 0.342 4.960 4.527 0.151 0.000 0.303 270 F C 1.946 177.647 175.800 -0.165 0.000 1.097 270 F CA -0.256 57.707 58.000 -0.062 0.000 1.330 270 F CB -0.782 38.184 39.000 -0.058 0.000 1.067 270 F HN 0.167 nan 8.300 nan 0.000 0.565 271 M N -0.697 118.860 119.600 -0.071 0.000 2.159 271 M HA -0.220 4.350 4.480 0.151 0.000 0.263 271 M C 2.606 178.592 176.300 -0.523 0.000 1.063 271 M CA 1.616 56.755 55.300 -0.268 0.000 1.110 271 M CB -0.141 32.315 32.600 -0.239 0.000 1.374 271 M HN 0.162 nan 8.290 nan 0.000 0.411 272 S N 0.192 115.497 115.700 -0.660 0.000 2.365 272 S HA -0.233 4.327 4.470 0.151 0.000 0.225 272 S C 1.516 175.924 174.600 -0.319 0.000 1.039 272 S CA 2.195 59.983 58.200 -0.687 0.000 1.033 272 S CB -0.270 62.753 63.200 -0.296 0.000 0.887 272 S HN 0.624 nan 8.310 nan 0.000 0.447 273 E N 0.242 120.345 120.200 -0.160 0.000 2.106 273 E HA -0.037 4.404 4.350 0.151 0.000 0.192 273 E C 2.145 178.658 176.600 -0.146 0.000 0.984 273 E CA 1.137 57.478 56.400 -0.098 0.000 0.806 273 E CB -0.312 29.369 29.700 -0.032 0.000 0.750 273 E HN 0.377 nan 8.360 nan 0.000 0.458 274 V N 1.151 120.942 119.914 -0.206 0.000 2.295 274 V HA -0.243 3.967 4.120 0.151 0.000 0.246 274 V C 2.082 177.901 176.094 -0.458 0.000 1.049 274 V CA 1.259 63.372 62.300 -0.311 0.000 1.024 274 V CB -0.404 31.206 31.823 -0.354 0.000 0.648 274 V HN 0.283 nan 8.190 nan 0.000 0.447 275 I N 0.100 120.417 120.570 -0.422 0.000 2.179 275 I HA -0.253 4.007 4.170 0.151 0.000 0.242 275 I C 2.568 178.605 176.117 -0.134 0.000 1.088 275 I CA 1.815 62.916 61.300 -0.332 0.000 1.357 275 I CB -1.336 36.499 38.000 -0.275 0.000 1.051 275 I HN 0.396 nan 8.210 nan 0.000 0.409 276 Q N 1.428 121.159 119.800 -0.116 0.000 2.096 276 Q HA -0.132 4.299 4.340 0.151 0.000 0.204 276 Q C 2.229 178.243 176.000 0.025 0.000 0.982 276 Q CA 2.352 58.138 55.803 -0.029 0.000 0.850 276 Q CB -0.394 28.323 28.738 -0.035 0.000 0.901 276 Q HN 0.466 nan 8.270 nan 0.000 0.422 277 A N -0.669 122.163 122.820 0.020 0.000 1.902 277 A HA -0.179 4.231 4.320 0.151 0.000 0.217 277 A C 1.847 179.568 177.584 0.229 0.000 1.181 277 A CA 1.518 53.615 52.037 0.099 0.000 0.623 277 A CB -0.998 18.056 19.000 0.091 0.000 0.818 277 A HN 0.506 nan 8.150 nan 0.000 0.443 278 Y N 0.420 120.718 120.300 -0.002 0.000 2.128 278 Y HA -0.180 4.458 4.550 0.146 0.000 0.284 278 Y C 2.499 178.424 175.900 0.042 0.000 1.154 278 Y CA 0.999 59.108 58.100 0.015 0.000 1.149 278 Y CB -0.972 37.491 38.460 0.004 0.000 0.976 278 Y HN 0.453 nan 8.280 nan 0.000 0.505 279 E N -0.653 119.673 120.200 0.210 0.000 2.049 279 E HA -0.210 4.230 4.350 0.151 0.000 0.198 279 E C 2.061 178.739 176.600 0.129 0.000 1.007 279 E CA 2.262 58.750 56.400 0.148 0.000 0.809 279 E CB -0.320 29.438 29.700 0.096 0.000 0.749 279 E HN 0.424 nan 8.360 nan 0.000 0.450 280 T N 1.791 116.403 114.554 0.096 0.000 2.777 280 T HA -0.141 4.300 4.350 0.151 0.000 0.266 280 T C 1.884 176.613 174.700 0.049 0.000 1.040 280 T CA 0.834 62.969 62.100 0.057 0.000 1.141 280 T CB -0.269 68.623 68.868 0.041 0.000 0.868 280 T HN 0.037 nan 8.240 nan 0.000 0.444 281 L N 1.034 122.299 121.223 0.070 0.000 1.989 281 L HA -0.134 4.296 4.340 0.151 0.000 0.211 281 L C 2.303 179.207 176.870 0.056 0.000 1.071 281 L CA 1.947 56.813 54.840 0.044 0.000 0.749 281 L CB -0.899 41.180 42.059 0.033 0.000 0.890 281 L HN 0.398 nan 8.230 nan 0.000 0.431 282 H N -0.834 118.235 119.070 -0.002 0.000 2.421 282 H HA -0.088 4.558 4.556 0.150 0.000 0.298 282 H C 1.841 177.167 175.328 -0.004 0.000 1.087 282 H CA 1.155 57.199 56.048 -0.006 0.000 1.330 282 H CB 0.367 30.133 29.762 0.008 0.000 1.388 282 H HN 0.521 nan 8.280 nan 0.000 0.526 283 A N 0.270 123.060 122.820 -0.050 0.000 2.067 283 A HA -0.044 4.366 4.320 0.151 0.000 0.217 283 A C 0.724 178.250 177.584 -0.096 0.000 1.156 283 A CA 0.640 52.621 52.037 -0.093 0.000 0.683 283 A CB 0.144 19.134 19.000 -0.017 0.000 0.808 283 A HN 0.430 nan 8.150 nan 0.000 0.455 284 N N 0.871 119.527 118.700 -0.073 0.000 2.733 284 N HA 0.253 5.083 4.740 0.151 0.000 0.271 284 N C -1.428 174.041 175.510 -0.068 0.000 1.720 284 N CA -0.427 52.582 53.050 -0.068 0.000 0.803 284 N CB 1.074 39.529 38.487 -0.053 0.000 1.208 284 N HN 0.047 nan 8.380 nan 0.000 0.498 285 L N 1.762 122.937 121.223 -0.080 0.000 2.456 285 L HA 0.300 4.730 4.340 0.151 0.000 0.272 285 L C -1.763 175.069 176.870 -0.062 0.000 1.189 285 L CA -1.665 53.137 54.840 -0.063 0.000 0.846 285 L CB -0.555 41.466 42.059 -0.062 0.000 1.111 285 L HN 0.134 nan 8.230 nan 0.000 0.475 286 P HA 0.076 nan 4.420 nan 0.000 0.262 286 P C -1.951 175.318 177.300 -0.052 0.000 1.199 286 P CA -0.828 62.234 63.100 -0.063 0.000 0.763 286 P CB 0.089 31.755 31.700 -0.057 0.000 0.790 287 P HA -0.193 nan 4.420 nan 0.000 0.218 287 P C 1.357 178.636 177.300 -0.034 0.000 1.146 287 P CA 1.609 64.682 63.100 -0.045 0.000 0.813 287 P CB -0.398 31.274 31.700 -0.046 0.000 0.778 288 T N -3.695 110.840 114.554 -0.032 0.000 3.007 288 T HA -0.035 4.405 4.350 0.151 0.000 0.270 288 T C 1.349 176.037 174.700 -0.019 0.000 1.107 288 T CA 0.898 62.984 62.100 -0.023 0.000 1.118 288 T CB -0.849 68.007 68.868 -0.019 0.000 0.889 288 T HN 0.106 nan 8.240 nan 0.000 0.506 289 L N -0.166 121.043 121.223 -0.022 0.000 2.808 289 L HA 0.536 4.966 4.340 0.151 0.000 0.246 289 L C 2.215 179.075 176.870 -0.017 0.000 1.153 289 L CA 0.031 54.861 54.840 -0.017 0.000 0.956 289 L CB 0.054 42.103 42.059 -0.017 0.000 1.270 289 L HN 0.273 nan 8.230 nan 0.000 0.528 290 A N -0.639 122.168 122.820 -0.023 0.000 2.345 290 A HA 0.180 4.591 4.320 0.151 0.000 0.225 290 A C 1.488 179.060 177.584 -0.021 0.000 1.243 290 A CA 0.244 52.265 52.037 -0.026 0.000 0.875 290 A CB 0.054 19.030 19.000 -0.039 0.000 0.929 290 A HN 0.057 nan 8.150 nan 0.000 0.502 291 K N -0.787 119.604 120.400 -0.014 0.000 3.959 291 K HA 0.128 4.538 4.320 0.151 0.000 0.251 291 K C 2.085 178.682 176.600 -0.005 0.000 1.293 291 K CA 1.020 57.301 56.287 -0.010 0.000 1.563 291 K CB -1.103 31.390 32.500 -0.011 0.000 2.393 291 K HN 0.311 nan 8.250 nan 0.000 0.488 292 S N 1.793 117.490 115.700 -0.004 0.000 2.402 292 S HA -0.161 4.400 4.470 0.151 0.000 0.233 292 S C 1.530 176.130 174.600 0.000 0.000 1.030 292 S CA 1.246 59.445 58.200 -0.002 0.000 1.003 292 S CB -0.178 63.021 63.200 -0.001 0.000 0.813 292 S HN 0.226 nan 8.310 nan 0.000 0.477 293 Q N 0.394 120.193 119.800 -0.001 0.000 2.403 293 Q HA 0.320 4.751 4.340 0.151 0.000 0.203 293 Q C 2.080 178.082 176.000 0.004 0.000 0.932 293 Q CA 0.275 56.079 55.803 0.001 0.000 0.945 293 Q CB -0.464 28.273 28.738 -0.001 0.000 1.045 293 Q HN 0.527 nan 8.270 nan 0.000 0.511 294 V N 0.220 120.137 119.914 0.004 0.000 2.427 294 V HA -0.227 3.983 4.120 0.151 0.000 0.248 294 V C 1.898 178.004 176.094 0.020 0.000 1.051 294 V CA 1.888 64.194 62.300 0.010 0.000 1.048 294 V CB -0.132 31.695 31.823 0.007 0.000 0.666 294 V HN 0.285 nan 8.190 nan 0.000 0.456 295 S N -0.101 115.608 115.700 0.015 0.000 2.370 295 S HA -0.203 4.357 4.470 0.151 0.000 0.226 295 S C 2.143 176.750 174.600 0.012 0.000 1.033 295 S CA 1.908 60.117 58.200 0.015 0.000 1.011 295 S CB -0.347 62.859 63.200 0.010 0.000 0.852 295 S HN 0.678 nan 8.310 nan 0.000 0.457 296 S N 0.814 116.520 115.700 0.010 0.000 2.368 296 S HA -0.053 4.508 4.470 0.151 0.000 0.224 296 S C 2.027 176.633 174.600 0.010 0.000 1.029 296 S CA 0.963 59.169 58.200 0.009 0.000 0.988 296 S CB -0.346 62.859 63.200 0.008 0.000 0.838 296 S HN 0.321 nan 8.310 nan 0.000 0.462 297 V N 1.746 121.667 119.914 0.011 0.000 2.287 297 V HA -0.190 4.020 4.120 0.151 0.000 0.248 297 V C 2.494 178.594 176.094 0.009 0.000 1.053 297 V CA 1.721 64.026 62.300 0.009 0.000 1.027 297 V CB -0.567 31.263 31.823 0.012 0.000 0.646 297 V HN 0.359 nan 8.190 nan 0.000 0.447 298 R N -0.218 120.296 120.500 0.024 0.000 2.081 298 R HA -0.190 4.240 4.340 0.151 0.000 0.235 298 R C 2.509 178.800 176.300 -0.015 0.000 1.131 298 R CA 1.783 57.891 56.100 0.014 0.000 0.960 298 R CB -0.335 29.989 30.300 0.040 0.000 0.856 298 R HN 0.451 nan 8.270 nan 0.000 0.436 299 K N 0.547 120.943 120.400 -0.006 0.000 2.032 299 K HA -0.194 4.216 4.320 0.151 0.000 0.209 299 K C 1.870 178.459 176.600 -0.018 0.000 1.048 299 K CA 1.543 57.822 56.287 -0.013 0.000 0.927 299 K CB -0.170 32.325 32.500 -0.008 0.000 0.712 299 K HN 0.173 nan 8.250 nan 0.000 0.441 300 N N 0.605 119.305 118.700 -0.001 0.000 2.188 300 N HA -0.148 4.682 4.740 0.151 0.000 0.184 300 N C 1.881 177.421 175.510 0.050 0.000 1.018 300 N CA 0.639 53.710 53.050 0.035 0.000 0.858 300 N CB 0.037 38.564 38.487 0.066 0.000 0.989 300 N HN 0.103 nan 8.380 nan 0.000 0.426 301 L N 2.456 123.660 121.223 -0.031 0.000 2.046 301 L HA -0.104 4.326 4.340 0.151 0.000 0.208 301 L C 2.434 179.267 176.870 -0.062 0.000 1.077 301 L CA 1.630 56.393 54.840 -0.129 0.000 0.747 301 L CB -0.933 41.028 42.059 -0.165 0.000 0.896 301 L HN 0.098 nan 8.230 nan 0.000 0.432 302 K N -0.783 119.589 120.400 -0.046 0.000 2.032 302 K HA -0.193 4.217 4.320 0.151 0.000 0.209 302 K C 2.135 178.730 176.600 -0.007 0.000 1.048 302 K CA 1.710 57.982 56.287 -0.024 0.000 0.927 302 K CB -0.206 32.274 32.500 -0.034 0.000 0.712 302 K HN 0.344 nan 8.250 nan 0.000 0.441 303 L N 0.124 121.319 121.223 -0.047 0.000 2.056 303 L HA -0.189 4.242 4.340 0.151 0.000 0.207 303 L C 2.664 179.459 176.870 -0.125 0.000 1.078 303 L CA 1.076 55.851 54.840 -0.108 0.000 0.749 303 L CB -0.643 41.308 42.059 -0.181 0.000 0.901 303 L HN 0.371 nan 8.230 nan 0.000 0.433 304 H N -0.392 118.698 119.070 0.033 0.000 2.353 304 H HA -0.152 4.496 4.556 0.152 0.000 0.300 304 H C 2.343 177.803 175.328 0.219 0.000 1.090 304 H CA 1.375 57.487 56.048 0.107 0.000 1.327 304 H CB -0.009 29.798 29.762 0.076 0.000 1.383 304 H HN 0.301 nan 8.280 nan 0.000 0.508 305 L N 0.539 121.955 121.223 0.321 0.000 2.056 305 L HA -0.146 4.285 4.340 0.151 0.000 0.207 305 L C 2.391 179.353 176.870 0.154 0.000 1.078 305 L CA 0.705 55.729 54.840 0.307 0.000 0.749 305 L CB -0.245 41.963 42.059 0.247 0.000 0.901 305 L HN 0.193 nan 8.230 nan 0.000 0.433 306 L N -0.511 120.770 121.223 0.096 0.000 2.079 306 L HA -0.234 4.197 4.340 0.151 0.000 0.210 306 L C 2.828 179.738 176.870 0.067 0.000 1.081 306 L CA 1.574 56.450 54.840 0.060 0.000 0.752 306 L CB -0.541 41.533 42.059 0.026 0.000 0.896 306 L HN 0.408 nan 8.230 nan 0.000 0.433 307 S N -1.057 114.688 115.700 0.074 0.000 2.402 307 S HA -0.107 4.454 4.470 0.151 0.000 0.229 307 S C 1.859 176.522 174.600 0.106 0.000 1.021 307 S CA 1.018 59.266 58.200 0.079 0.000 0.974 307 S CB -0.543 62.702 63.200 0.076 0.000 0.800 307 S HN 0.175 nan 8.310 nan 0.000 0.484 308 V N 1.718 121.698 119.914 0.111 0.000 2.379 308 V HA -0.039 4.172 4.120 0.151 0.000 0.245 308 V C 2.474 178.629 176.094 0.101 0.000 1.044 308 V CA 1.533 63.880 62.300 0.079 0.000 1.036 308 V CB -0.894 30.936 31.823 0.010 0.000 0.664 308 V HN 0.508 nan 8.190 nan 0.000 0.453 309 L N 0.532 121.811 121.223 0.093 0.000 2.042 309 L HA -0.194 4.237 4.340 0.151 0.000 0.210 309 L C 2.340 179.269 176.870 0.098 0.000 1.076 309 L CA 2.001 56.897 54.840 0.094 0.000 0.749 309 L CB -0.769 41.334 42.059 0.074 0.000 0.893 309 L HN 0.204 nan 8.230 nan 0.000 0.432 310 K N -1.180 119.273 120.400 0.089 0.000 2.218 310 K HA -0.193 4.218 4.320 0.151 0.000 0.205 310 K C 0.647 177.297 176.600 0.084 0.000 1.046 310 K CA 0.592 56.921 56.287 0.071 0.000 0.933 310 K CB -0.386 32.149 32.500 0.059 0.000 0.728 310 K HN 0.436 nan 8.250 nan 0.000 0.454 311 H N 1.156 120.247 119.070 0.036 0.000 2.683 311 H HA 0.032 4.679 4.556 0.151 0.000 0.339 311 H C -1.908 173.445 175.328 0.041 0.000 1.081 311 H CA -1.888 54.182 56.048 0.036 0.000 1.432 311 H CB 1.488 31.273 29.762 0.039 0.000 1.462 311 H HN -0.078 nan 8.280 nan 0.000 0.557 312 P HA -0.086 nan 4.420 nan 0.000 0.225 312 P C 0.915 178.301 177.300 0.143 0.000 1.148 312 P CA 1.083 64.180 63.100 -0.004 0.000 0.779 312 P CB 0.053 31.694 31.700 -0.100 0.000 0.780 313 A N 0.860 123.905 122.820 0.374 0.000 2.172 313 A HA -0.083 4.327 4.320 0.151 0.000 0.216 313 A C 2.357 180.109 177.584 0.279 0.000 1.154 313 A CA 1.489 53.701 52.037 0.293 0.000 0.701 313 A CB -1.299 17.880 19.000 0.298 0.000 0.789 313 A HN 0.381 nan 8.150 nan 0.000 0.465 314 S N 0.093 115.957 115.700 0.273 0.000 2.423 314 S HA -0.080 4.480 4.470 0.151 0.000 0.231 314 S C 1.748 176.466 174.600 0.196 0.000 1.014 314 S CA 1.127 59.486 58.200 0.264 0.000 0.965 314 S CB -0.722 62.588 63.200 0.183 0.000 0.785 314 S HN 0.501 nan 8.310 nan 0.000 0.495 315 L N 1.402 122.687 121.223 0.103 0.000 2.187 315 L HA -0.110 4.320 4.340 0.151 0.000 0.213 315 L C 2.906 179.743 176.870 -0.056 0.000 1.100 315 L CA 1.892 56.749 54.840 0.029 0.000 0.765 315 L CB -0.672 41.393 42.059 0.010 0.000 0.904 315 L HN 0.518 nan 8.230 nan 0.000 0.437 316 E N 0.491 120.597 120.200 -0.157 0.000 2.338 316 E HA -0.182 4.258 4.350 0.151 0.000 0.197 316 E C 0.787 176.969 176.600 -0.698 0.000 1.007 316 E CA 0.917 57.029 56.400 -0.480 0.000 0.849 316 E CB 0.156 29.444 29.700 -0.686 0.000 0.774 316 E HN 0.534 nan 8.360 nan 0.000 0.506 317 F N 0.218 120.177 119.950 0.015 0.000 2.805 317 F HA 0.214 4.832 4.527 0.153 0.000 0.317 317 F C 1.627 177.435 175.800 0.015 0.000 1.146 317 F CA -0.474 57.533 58.000 0.012 0.000 1.265 317 F CB 0.228 39.232 39.000 0.006 0.000 0.992 317 F HN -0.015 nan 8.300 nan 0.000 0.511 318 Q N 1.702 121.559 119.800 0.095 0.000 2.077 318 Q HA -0.239 4.191 4.340 0.151 0.000 0.206 318 Q C 2.316 178.360 176.000 0.073 0.000 0.989 318 Q CA 2.432 58.281 55.803 0.077 0.000 0.853 318 Q CB -0.098 28.662 28.738 0.036 0.000 0.907 318 Q HN 0.427 nan 8.270 nan 0.000 0.418 319 A N 0.640 123.497 122.820 0.061 0.000 1.883 319 A HA -0.284 4.127 4.320 0.151 0.000 0.217 319 A C 2.092 179.718 177.584 0.071 0.000 1.186 319 A CA 1.762 53.832 52.037 0.055 0.000 0.624 319 A CB -0.901 18.124 19.000 0.043 0.000 0.822 319 A HN 0.659 nan 8.150 nan 0.000 0.444 320 Q N -0.587 119.273 119.800 0.100 0.000 2.061 320 Q HA -0.162 4.268 4.340 0.151 0.000 0.204 320 Q C 2.062 178.112 176.000 0.084 0.000 0.984 320 Q CA 1.838 57.701 55.803 0.100 0.000 0.846 320 Q CB -0.240 28.578 28.738 0.135 0.000 0.902 320 Q HN 0.749 nan 8.270 nan 0.000 0.421 321 I N -0.207 120.421 120.570 0.096 0.000 2.202 321 I HA -0.266 3.994 4.170 0.151 0.000 0.242 321 I C 2.331 178.485 176.117 0.061 0.000 1.091 321 I CA 1.289 62.636 61.300 0.077 0.000 1.368 321 I CB -0.421 37.632 38.000 0.088 0.000 1.058 321 I HN 0.209 nan 8.210 nan 0.000 0.410 322 T N 0.118 114.706 114.554 0.058 0.000 2.684 322 T HA -0.190 4.251 4.350 0.151 0.000 0.267 322 T C 1.934 176.656 174.700 0.036 0.000 1.036 322 T CA 2.170 64.296 62.100 0.043 0.000 1.148 322 T CB -0.362 68.530 68.868 0.039 0.000 0.863 322 T HN 0.367 nan 8.240 nan 0.000 0.436 323 T N 2.311 116.890 114.554 0.042 0.000 2.684 323 T HA -0.020 4.420 4.350 0.151 0.000 0.267 323 T C 1.906 176.627 174.700 0.035 0.000 1.036 323 T CA 0.878 63.002 62.100 0.040 0.000 1.148 323 T CB -0.486 68.410 68.868 0.047 0.000 0.863 323 T HN 0.200 nan 8.240 nan 0.000 0.436 324 L N 0.318 121.563 121.223 0.038 0.000 2.046 324 L HA -0.061 4.369 4.340 0.151 0.000 0.208 324 L C 2.393 179.245 176.870 -0.031 0.000 1.077 324 L CA 1.353 56.203 54.840 0.016 0.000 0.747 324 L CB -0.328 41.756 42.059 0.042 0.000 0.896 324 L HN 0.314 nan 8.230 nan 0.000 0.432 325 L N -1.308 119.913 121.223 -0.004 0.000 2.017 325 L HA -0.244 4.186 4.340 0.151 0.000 0.208 325 L C 2.470 179.328 176.870 -0.020 0.000 1.073 325 L CA 1.014 55.846 54.840 -0.015 0.000 0.745 325 L CB -0.532 41.534 42.059 0.012 0.000 0.894 325 L HN 0.091 nan 8.230 nan 0.000 0.432 326 V N -0.282 119.632 119.914 -0.000 0.000 2.287 326 V HA -0.319 3.891 4.120 0.151 0.000 0.248 326 V C 2.098 178.196 176.094 0.006 0.000 1.053 326 V CA 1.990 64.294 62.300 0.007 0.000 1.027 326 V CB -0.567 31.267 31.823 0.017 0.000 0.646 326 V HN 0.436 nan 8.190 nan 0.000 0.447 327 D N 0.098 120.504 120.400 0.010 0.000 2.190 327 D HA -0.141 4.589 4.640 0.151 0.000 0.200 327 D C 1.873 178.172 176.300 -0.001 0.000 0.992 327 D CA 1.206 55.231 54.000 0.042 0.000 0.854 327 D CB -0.245 40.605 40.800 0.083 0.000 0.936 327 D HN 0.375 nan 8.370 nan 0.000 0.462 328 L N -0.816 120.320 121.223 -0.145 0.000 2.610 328 L HA 0.131 4.561 4.340 0.151 0.000 0.232 328 L C 1.440 178.282 176.870 -0.047 0.000 1.149 328 L CA 0.438 55.167 54.840 -0.185 0.000 0.872 328 L CB -0.131 41.787 42.059 -0.235 0.000 0.992 328 L HN 0.122 nan 8.230 nan 0.000 0.447 329 G N -0.013 108.778 108.800 -0.016 0.000 2.137 329 G HA2 -0.250 3.800 3.960 0.151 0.000 0.237 329 G HA3 -0.250 3.800 3.960 0.151 0.000 0.237 329 G C 0.253 175.150 174.900 -0.005 0.000 1.002 329 G CA 0.189 45.290 45.100 0.002 0.000 0.702 329 G HN 0.257 nan 8.290 nan 0.000 0.515 330 T N 2.642 117.189 114.554 -0.012 0.000 2.799 330 T HA 0.439 4.879 4.350 0.151 0.000 0.296 330 T C -1.745 172.955 174.700 0.000 0.000 0.947 330 T CA -0.354 61.742 62.100 -0.007 0.000 1.141 330 T CB 1.339 70.202 68.868 -0.007 0.000 0.891 330 T HN 0.182 nan 8.240 nan 0.000 0.533 331 P HA 0.053 nan 4.420 nan 0.000 0.266 331 P C 0.961 178.264 177.300 0.006 0.000 1.195 331 P CA -0.255 62.848 63.100 0.004 0.000 0.768 331 P CB 0.548 32.250 31.700 0.003 0.000 0.838 332 Q N 2.944 122.748 119.800 0.007 0.000 2.133 332 Q HA -0.294 4.137 4.340 0.151 0.000 0.208 332 Q C 1.732 177.737 176.000 0.008 0.000 0.991 332 Q CA 2.328 58.136 55.803 0.009 0.000 0.867 332 Q CB -0.524 28.219 28.738 0.009 0.000 0.911 332 Q HN 0.543 nan 8.270 nan 0.000 0.417 333 A N 0.749 123.573 122.820 0.007 0.000 1.940 333 A HA -0.253 4.157 4.320 0.151 0.000 0.219 333 A C 1.882 179.470 177.584 0.006 0.000 1.176 333 A CA 1.765 53.805 52.037 0.006 0.000 0.631 333 A CB -0.655 18.348 19.000 0.004 0.000 0.814 333 A HN 0.656 nan 8.150 nan 0.000 0.446 334 E N -0.383 119.820 120.200 0.006 0.000 2.112 334 E HA -0.090 4.350 4.350 0.151 0.000 0.190 334 E C 1.853 178.459 176.600 0.010 0.000 0.979 334 E CA 0.751 57.154 56.400 0.006 0.000 0.814 334 E CB -0.175 29.527 29.700 0.003 0.000 0.762 334 E HN 0.683 nan 8.360 nan 0.000 0.460 335 I N 1.137 121.714 120.570 0.011 0.000 2.142 335 I HA -0.287 3.973 4.170 0.151 0.000 0.240 335 I C 2.643 178.771 176.117 0.017 0.000 1.078 335 I CA 1.152 62.462 61.300 0.017 0.000 1.343 335 I CB -0.464 37.547 38.000 0.018 0.000 1.046 335 I HN 0.160 nan 8.210 nan 0.000 0.405 336 A N 0.858 123.686 122.820 0.013 0.000 1.892 336 A HA -0.293 4.117 4.320 0.151 0.000 0.218 336 A C 2.458 180.049 177.584 0.011 0.000 1.188 336 A CA 2.170 54.214 52.037 0.012 0.000 0.631 336 A CB -0.809 18.196 19.000 0.009 0.000 0.822 336 A HN 0.405 nan 8.150 nan 0.000 0.447 337 R N -0.326 120.179 120.500 0.009 0.000 2.120 337 R HA -0.104 4.326 4.340 0.151 0.000 0.234 337 R C 1.096 177.402 176.300 0.010 0.000 1.123 337 R CA 1.635 57.740 56.100 0.008 0.000 0.975 337 R CB -0.263 30.041 30.300 0.006 0.000 0.866 337 R HN 0.590 nan 8.270 nan 0.000 0.446 338 N N -0.362 118.346 118.700 0.015 0.000 2.336 338 N HA 0.010 4.841 4.740 0.151 0.000 0.189 338 N C -0.136 175.389 175.510 0.025 0.000 1.113 338 N CA 0.093 53.155 53.050 0.020 0.000 0.858 338 N CB 0.347 38.848 38.487 0.024 0.000 0.970 338 N HN 0.164 nan 8.380 nan 0.000 0.471 339 M N 2.373 121.987 119.600 0.022 0.000 2.227 339 M HA 0.215 4.785 4.480 0.151 0.000 0.349 339 M C -2.189 174.122 176.300 0.018 0.000 1.443 339 M CA -1.184 54.131 55.300 0.024 0.000 1.110 339 M CB 0.376 32.988 32.600 0.020 0.000 1.773 339 M HN -0.173 nan 8.290 nan 0.000 0.463 340 P HA 0.131 nan 4.420 nan 0.000 0.274 340 P C -0.443 176.859 177.300 0.003 0.000 1.231 340 P CA -0.395 62.709 63.100 0.008 0.000 0.790 340 P CB 0.586 32.291 31.700 0.008 0.000 0.951 341 S N 0.333 116.030 115.700 -0.005 0.000 2.565 341 S HA 0.132 4.692 4.470 0.151 0.000 0.274 341 S C 1.522 176.116 174.600 -0.009 0.000 1.309 341 S CA 0.078 58.275 58.200 -0.006 0.000 1.043 341 S CB -0.001 63.194 63.200 -0.009 0.000 0.939 341 S HN 0.479 nan 8.310 nan 0.000 0.504 342 S N 4.152 119.847 115.700 -0.008 0.000 2.440 342 S HA -0.167 4.394 4.470 0.151 0.000 0.238 342 S C 1.721 176.313 174.600 -0.014 0.000 1.010 342 S CA 1.285 59.478 58.200 -0.011 0.000 0.972 342 S CB -0.473 62.721 63.200 -0.011 0.000 0.774 342 S HN 0.842 nan 8.310 nan 0.000 0.501 343 K N 1.346 121.738 120.400 -0.014 0.000 2.160 343 K HA -0.184 4.226 4.320 0.151 0.000 0.206 343 K C 0.800 177.388 176.600 -0.021 0.000 1.047 343 K CA 1.794 58.071 56.287 -0.016 0.000 0.930 343 K CB -0.323 32.169 32.500 -0.014 0.000 0.720 343 K HN 0.348 nan 8.250 nan 0.000 0.450 344 D N -0.175 120.210 120.400 -0.026 0.000 2.371 344 D HA -0.082 4.649 4.640 0.151 0.000 0.221 344 D C 1.421 177.694 176.300 -0.045 0.000 0.986 344 D CA 1.229 55.205 54.000 -0.040 0.000 0.899 344 D CB 0.157 40.927 40.800 -0.050 0.000 0.902 344 D HN 0.441 nan 8.370 nan 0.000 0.530 345 T N -2.460 112.077 114.554 -0.029 0.000 3.107 345 T HA 0.110 4.550 4.350 0.151 0.000 0.249 345 T C 1.687 176.375 174.700 -0.019 0.000 1.096 345 T CA -0.245 61.842 62.100 -0.022 0.000 1.012 345 T CB 0.127 68.988 68.868 -0.013 0.000 0.977 345 T HN -0.027 nan 8.240 nan 0.000 0.527 346 R N 1.319 121.807 120.500 -0.021 0.000 2.117 346 R HA -0.061 4.370 4.340 0.151 0.000 0.243 346 R C 2.436 178.727 176.300 -0.016 0.000 1.143 346 R CA 1.636 57.726 56.100 -0.018 0.000 0.968 346 R CB -0.243 30.047 30.300 -0.017 0.000 0.863 346 R HN 0.446 nan 8.270 nan 0.000 0.444 347 K N -0.177 120.212 120.400 -0.018 0.000 2.097 347 K HA -0.089 4.321 4.320 0.151 0.000 0.205 347 K C 0.946 177.542 176.600 -0.006 0.000 1.050 347 K CA 0.888 57.167 56.287 -0.013 0.000 0.938 347 K CB 0.112 32.603 32.500 -0.015 0.000 0.718 347 K HN -0.032 nan 8.250 nan 0.000 0.442 348 R N 0.997 121.495 120.500 -0.002 0.000 2.985 348 R HA 0.153 4.583 4.340 0.151 0.000 0.259 348 R C -2.774 173.527 176.300 0.002 0.000 1.815 348 R CA -1.176 54.925 56.100 0.002 0.000 1.278 348 R CB 1.019 31.328 30.300 0.014 0.000 1.403 348 R HN -0.049 nan 8.270 nan 0.000 0.534 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 349 P CB 0.000 31.691 31.700 -0.015 0.000 0.726