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 1zwj_1_B DATA FIRST_RESID 21 DATA SEQUENCE QSPELRKDPV TNRWVIFSPX XXXXXTDFKS XXXXXXXXXX XSCPFCIXXX DATA SEQUENCE XECAPELFRV PDHDPNWKLR VIENLYPALS RNLETXXXXX XXXXXRTIVG DATA SEQUENCE FGFHDVVIES PVHSIQLSDI DPVGIGDILI AYKKRINQIA QHDSINYIQV DATA SEQUENCE FKNQGASAGA SMSHSHSQMM ALPVVPPTVS SRLDGTKDYF EETGKCCLCE DATA SEQUENCE AKSKHFVIDE SSHFVSVAPF AATYPFEIWI IPKDHSSHFH HLDDVKAVDL DATA SEQUENCE GGLLKLMLQK IAKQLNDPPY NYMIHTSPLK VTESQLPYTH WFLQIVPQLS DATA SEQUENCE GVGGFEIGTG CYINPVFPED VAKVMREVSL 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.113 176.000 0.188 0.000 1.003 21 Q CA 0.000 55.895 55.803 0.153 0.000 1.022 21 Q CB 0.000 28.800 28.738 0.104 0.000 1.108 22 S N 0.813 116.596 115.700 0.138 0.000 2.565 22 S HA 0.580 5.051 4.470 0.001 0.000 0.274 22 S C -2.485 172.244 174.600 0.215 0.000 1.309 22 S CA -0.917 57.361 58.200 0.131 0.000 1.043 22 S CB 0.744 63.987 63.200 0.072 0.000 0.939 22 S HN 0.319 nan 8.310 nan 0.000 0.504 23 P HA 0.281 nan 4.420 nan 0.000 0.267 23 P C -0.470 176.937 177.300 0.179 0.000 1.200 23 P CA -0.019 63.173 63.100 0.153 0.000 0.772 23 P CB 0.316 32.057 31.700 0.069 0.000 0.855 24 E N 0.652 120.980 120.200 0.215 0.000 2.390 24 E HA 0.383 4.734 4.350 0.001 0.000 0.280 24 E C -1.281 175.466 176.600 0.245 0.000 0.992 24 E CA -0.799 55.734 56.400 0.221 0.000 0.790 24 E CB 1.333 31.206 29.700 0.288 0.000 1.248 24 E HN 0.184 nan 8.360 nan 0.000 0.447 25 L N 2.308 123.663 121.223 0.219 0.000 2.295 25 L HA 0.539 4.879 4.340 0.001 0.000 0.285 25 L C -0.106 177.090 176.870 0.543 0.000 1.035 25 L CA -0.186 54.835 54.840 0.302 0.000 0.806 25 L CB 0.952 43.042 42.059 0.052 0.000 1.214 25 L HN 0.477 nan 8.230 nan 0.000 0.426 26 R N 2.465 123.323 120.500 0.597 0.000 2.750 26 R HA 0.596 4.936 4.340 0.001 0.000 0.281 26 R C -0.853 175.643 176.300 0.328 0.000 0.972 26 R CA -0.884 55.508 56.100 0.486 0.000 0.912 26 R CB 3.348 33.787 30.300 0.231 0.000 1.187 26 R HN 0.454 nan 8.270 nan 0.000 0.464 27 K N 1.038 121.461 120.400 0.040 0.000 2.435 27 K HA 0.298 4.618 4.320 0.001 0.000 0.251 27 K C -1.710 174.847 176.600 -0.073 0.000 0.954 27 K CA -0.623 55.486 56.287 -0.297 0.000 0.820 27 K CB 2.201 33.992 32.500 -1.182 0.000 1.292 27 K HN 0.582 nan 8.250 nan 0.000 0.436 28 D N 2.665 123.024 120.400 -0.067 0.000 2.857 28 D HA 0.251 4.892 4.640 0.001 0.000 0.227 28 D C -2.179 174.092 176.300 -0.050 0.000 1.192 28 D CA -2.076 51.923 54.000 -0.002 0.000 0.857 28 D CB 2.455 43.351 40.800 0.161 0.000 1.645 28 D HN 0.154 nan 8.370 nan 0.000 0.482 29 P HA -0.136 nan 4.420 nan 0.000 0.216 29 P C 1.644 178.933 177.300 -0.019 0.000 1.153 29 P CA 0.723 63.779 63.100 -0.074 0.000 0.858 29 P CB 0.422 32.029 31.700 -0.156 0.000 0.789 30 V N -0.186 119.722 119.914 -0.010 0.000 2.287 30 V HA -0.266 3.854 4.120 0.001 0.000 0.248 30 V C 2.494 178.609 176.094 0.035 0.000 1.053 30 V CA 2.757 65.049 62.300 -0.013 0.000 1.027 30 V CB -1.958 29.762 31.823 -0.171 0.000 0.646 30 V HN 0.334 nan 8.190 nan 0.000 0.447 31 T N -3.373 111.231 114.554 0.084 0.000 3.035 31 T HA 0.006 4.357 4.350 0.001 0.000 0.259 31 T C 1.182 175.899 174.700 0.028 0.000 1.078 31 T CA 0.708 62.853 62.100 0.075 0.000 1.132 31 T CB -0.439 68.495 68.868 0.109 0.000 0.900 31 T HN 0.415 nan 8.240 nan 0.000 0.480 32 N N 1.870 120.565 118.700 -0.008 0.000 2.721 32 N HA -0.204 4.536 4.740 0.001 0.000 0.249 32 N C -0.265 175.204 175.510 -0.067 0.000 1.072 32 N CA 1.096 54.117 53.050 -0.048 0.000 0.710 32 N CB -1.150 37.331 38.487 -0.009 0.000 0.993 32 N HN 0.975 nan 8.380 nan 0.000 0.547 33 R N -1.615 118.831 120.500 -0.091 0.000 2.680 33 R HA 0.462 4.802 4.340 0.001 0.000 0.269 33 R C -1.195 175.067 176.300 -0.063 0.000 1.026 33 R CA -0.983 55.087 56.100 -0.049 0.000 0.889 33 R CB 0.409 30.741 30.300 0.052 0.000 1.241 33 R HN 0.063 nan 8.270 nan 0.000 0.463 34 W N 1.769 123.113 121.300 0.074 0.000 2.218 34 W HA 0.473 5.133 4.660 0.000 0.000 0.326 34 W C 0.131 176.683 176.519 0.056 0.000 1.276 34 W CA -0.257 57.135 57.345 0.078 0.000 1.210 34 W CB 1.414 30.921 29.460 0.078 0.000 1.143 34 W HN 0.298 nan 8.180 nan 0.000 0.563 35 V N 5.561 125.649 119.914 0.290 0.000 2.769 35 V HA 0.566 4.686 4.120 0.001 0.000 0.312 35 V C -0.575 175.547 176.094 0.047 0.000 1.061 35 V CA -1.230 61.118 62.300 0.081 0.000 0.931 35 V CB 1.553 33.301 31.823 -0.126 0.000 1.010 35 V HN 0.403 nan 8.190 nan 0.000 0.433 36 I N 5.999 126.533 120.570 -0.061 0.000 2.336 36 I HA 0.388 4.559 4.170 0.001 0.000 0.292 36 I C -1.044 174.890 176.117 -0.305 0.000 0.991 36 I CA -0.173 61.090 61.300 -0.061 0.000 1.227 36 I CB 1.299 39.299 38.000 0.000 0.000 1.366 36 I HN 0.464 nan 8.210 nan 0.000 0.466 37 F N 4.316 124.187 119.950 -0.132 0.000 2.415 37 F HA 0.399 4.927 4.527 0.001 0.000 0.348 37 F C 0.554 176.180 175.800 -0.290 0.000 1.119 37 F CA -0.166 57.620 58.000 -0.357 0.000 1.069 37 F CB 1.654 40.240 39.000 -0.689 0.000 1.124 37 F HN 0.271 nan 8.300 nan 0.000 0.472 38 S N 5.784 121.409 115.700 -0.125 0.000 2.511 38 S HA 0.392 4.862 4.470 0.001 0.000 0.233 38 S C -2.578 172.017 174.600 -0.007 0.000 1.104 38 S CA -1.104 57.071 58.200 -0.041 0.000 1.129 38 S CB 0.569 63.748 63.200 -0.037 0.000 1.159 38 S HN 0.347 nan 8.310 nan 0.000 0.451 47 D N -0.169 120.400 120.400 0.281 0.000 2.305 47 D HA 0.241 4.881 4.640 0.001 0.000 0.206 47 D C 0.379 176.716 176.300 0.062 0.000 0.974 47 D CA 0.092 54.198 54.000 0.177 0.000 0.871 47 D CB 0.088 41.023 40.800 0.224 0.000 0.947 47 D HN 0.403 nan 8.370 nan 0.000 0.516 48 F N 0.810 120.733 119.950 -0.044 0.000 2.375 48 F HA 0.429 4.956 4.527 0.000 0.000 0.317 48 F C 1.108 176.803 175.800 -0.175 0.000 1.124 48 F CA -0.436 57.486 58.000 -0.130 0.000 1.050 48 F CB 0.935 39.797 39.000 -0.229 0.000 1.314 48 F HN -0.175 nan 8.300 nan 0.000 0.511 49 K N -1.785 118.622 120.400 0.011 0.000 2.756 49 K HA 0.434 4.755 4.320 0.001 0.000 0.286 49 K C -0.963 175.628 176.600 -0.014 0.000 1.029 49 K CA -0.987 55.278 56.287 -0.036 0.000 0.791 49 K CB 0.998 33.475 32.500 -0.037 0.000 1.481 49 K HN 0.447 nan 8.250 nan 0.000 0.360 63 C N 3.360 122.461 119.300 -0.331 0.000 3.302 63 C HA 0.572 5.033 4.460 0.001 0.000 0.347 63 C C -2.116 172.787 174.990 -0.145 0.000 1.218 63 C CA -1.045 57.836 59.018 -0.229 0.000 1.234 63 C CB 0.956 28.603 27.740 -0.154 0.000 1.551 63 C HN 0.614 nan 8.230 nan 0.000 0.501 64 P HA -0.038 nan 4.420 nan 0.000 0.226 64 P C 0.966 178.276 177.300 0.016 0.000 1.146 64 P CA 1.295 64.326 63.100 -0.116 0.000 0.773 64 P CB -0.129 31.460 31.700 -0.184 0.000 0.772 65 F N -0.557 119.236 119.950 -0.262 0.000 2.765 65 F HA 0.109 4.636 4.527 0.001 0.000 0.302 65 F C 1.623 177.205 175.800 -0.363 0.000 1.111 65 F CA -1.472 56.288 58.000 -0.400 0.000 1.359 65 F CB -1.024 37.586 39.000 -0.651 0.000 1.097 65 F HN -0.083 nan 8.300 nan 0.000 0.577 66 C N 1.953 121.235 119.300 -0.031 0.000 2.595 66 C HA 0.355 4.815 4.460 0.001 0.000 0.384 66 C C 1.528 176.662 174.990 0.240 0.000 1.289 66 C CA -1.377 57.722 59.018 0.136 0.000 2.372 66 C CB -0.103 27.701 27.740 0.106 0.000 2.593 66 C HN 0.324 nan 8.230 nan 0.000 0.639 73 C N 1.658 120.947 119.300 -0.019 0.000 2.325 73 C HA 0.871 5.331 4.460 0.001 0.000 0.370 73 C C 0.999 175.954 174.990 -0.059 0.000 1.217 73 C CA -0.243 58.767 59.018 -0.013 0.000 2.254 73 C CB 0.861 28.602 27.740 0.001 0.000 2.282 73 C HN 0.531 nan 8.230 nan 0.000 0.564 74 A N 1.721 124.497 122.820 -0.073 0.000 2.475 74 A HA 0.396 4.716 4.320 0.001 0.000 0.239 74 A C -2.323 175.197 177.584 -0.107 0.000 1.087 74 A CA -0.405 51.571 52.037 -0.102 0.000 0.779 74 A CB -1.003 17.922 19.000 -0.125 0.000 1.036 74 A HN 0.758 nan 8.150 nan 0.000 0.506 75 P HA -0.006 nan 4.420 nan 0.000 0.261 75 P C -0.228 176.999 177.300 -0.121 0.000 1.165 75 P CA 0.582 63.629 63.100 -0.089 0.000 0.759 75 P CB 0.306 31.969 31.700 -0.061 0.000 0.772 76 E N 2.921 123.043 120.200 -0.131 0.000 2.343 76 E HA 0.125 4.476 4.350 0.001 0.000 0.269 76 E C 0.305 176.824 176.600 -0.135 0.000 1.047 76 E CA -0.456 55.837 56.400 -0.179 0.000 0.874 76 E CB 0.441 30.023 29.700 -0.198 0.000 1.033 76 E HN 0.351 nan 8.360 nan 0.000 0.409 77 L N 3.721 124.831 121.223 -0.188 0.000 2.286 77 L HA 0.264 4.604 4.340 0.001 0.000 0.203 77 L C 0.303 177.222 176.870 0.081 0.000 1.068 77 L CA 0.191 54.980 54.840 -0.085 0.000 0.811 77 L CB -0.083 41.881 42.059 -0.158 0.000 0.989 77 L HN 0.600 nan 8.230 nan 0.000 0.467 78 F N -0.871 119.011 119.950 -0.114 0.000 2.944 78 F HA 0.533 5.060 4.527 0.000 0.000 0.324 78 F C -1.084 174.635 175.800 -0.136 0.000 1.151 78 F CA -1.782 56.160 58.000 -0.096 0.000 0.883 78 F CB 0.787 39.749 39.000 -0.064 0.000 1.341 78 F HN -0.068 nan 8.300 nan 0.000 0.456 79 R N 0.567 121.201 120.500 0.222 0.000 2.846 79 R HA 0.960 5.300 4.340 0.001 0.000 0.263 79 R C -2.337 174.101 176.300 0.230 0.000 1.080 79 R CA -1.252 54.880 56.100 0.054 0.000 0.961 79 R CB 2.099 32.328 30.300 -0.119 0.000 1.231 79 R HN 0.678 nan 8.270 nan 0.000 0.465 80 V N 0.906 120.927 119.914 0.178 0.000 2.668 80 V HA 0.405 4.526 4.120 0.001 0.000 0.304 80 V C -2.490 173.715 176.094 0.185 0.000 1.071 80 V CA -2.022 60.383 62.300 0.175 0.000 0.894 80 V CB 2.142 34.060 31.823 0.159 0.000 1.008 80 V HN 0.706 nan 8.190 nan 0.000 0.425 81 P HA 0.108 nan 4.420 nan 0.000 0.270 81 P C -0.464 176.913 177.300 0.128 0.000 1.223 81 P CA -0.176 62.992 63.100 0.113 0.000 0.785 81 P CB 0.436 32.190 31.700 0.089 0.000 0.923 82 D N 0.745 121.208 120.400 0.105 0.000 2.583 82 D HA -0.182 4.459 4.640 0.001 0.000 0.232 82 D C 0.775 177.184 176.300 0.182 0.000 1.128 82 D CA 0.691 54.763 54.000 0.121 0.000 0.859 82 D CB -0.007 40.834 40.800 0.068 0.000 1.169 82 D HN 0.504 nan 8.370 nan 0.000 0.481 83 H N 2.442 121.549 119.070 0.061 0.000 2.458 83 H HA -0.271 4.285 4.556 0.001 0.000 0.322 83 H C -1.031 174.338 175.328 0.068 0.000 1.038 83 H CA 1.015 57.093 56.048 0.051 0.000 1.120 83 H CB -0.858 28.923 29.762 0.032 0.000 1.489 83 H HN 0.462 nan 8.280 nan 0.000 0.399 84 D N 0.386 120.847 120.400 0.102 0.000 2.256 84 D HA 0.248 4.888 4.640 0.001 0.000 0.240 84 D C -1.608 174.765 176.300 0.122 0.000 1.062 84 D CA -2.313 51.754 54.000 0.113 0.000 0.832 84 D CB 1.569 42.448 40.800 0.131 0.000 1.135 84 D HN 0.108 nan 8.370 nan 0.000 0.484 85 P HA -0.032 nan 4.420 nan 0.000 0.220 85 P C -0.509 176.865 177.300 0.124 0.000 1.148 85 P CA 0.865 64.034 63.100 0.115 0.000 0.803 85 P CB 0.231 31.962 31.700 0.051 0.000 0.782 86 N N 0.282 119.017 118.700 0.057 0.000 3.301 86 N HA 0.063 4.803 4.740 0.001 0.000 0.289 86 N C -0.389 175.103 175.510 -0.030 0.000 1.343 86 N CA -0.607 52.406 53.050 -0.061 0.000 1.136 86 N CB -0.261 38.200 38.487 -0.043 0.000 1.402 86 N HN 0.270 nan 8.380 nan 0.000 0.516 87 W N 0.394 121.689 121.300 -0.009 0.000 2.202 87 W HA 0.372 5.032 4.660 0.001 0.000 0.332 87 W C 0.169 176.689 176.519 0.001 0.000 1.263 87 W CA -0.590 56.751 57.345 -0.006 0.000 1.223 87 W CB 0.636 30.083 29.460 -0.022 0.000 1.128 87 W HN 0.023 nan 8.180 nan 0.000 0.573 88 K N 1.946 122.520 120.400 0.289 0.000 2.284 88 K HA 0.098 4.418 4.320 0.001 0.000 0.198 88 K C 0.383 177.205 176.600 0.371 0.000 1.048 88 K CA 0.422 56.814 56.287 0.175 0.000 0.987 88 K CB -0.119 32.444 32.500 0.105 0.000 0.800 88 K HN 0.604 nan 8.250 nan 0.000 0.486 89 L N -1.866 119.655 121.223 0.497 0.000 2.710 89 L HA 0.551 4.891 4.340 0.001 0.000 0.260 89 L C -1.615 175.255 176.870 -0.001 0.000 0.993 89 L CA -1.042 53.976 54.840 0.297 0.000 0.877 89 L CB 1.842 43.962 42.059 0.102 0.000 1.461 89 L HN 0.062 nan 8.230 nan 0.000 0.413 90 R N 0.795 121.111 120.500 -0.306 0.000 2.643 90 R HA 0.843 5.184 4.340 0.001 0.000 0.269 90 R C -1.392 174.584 176.300 -0.539 0.000 1.037 90 R CA -0.780 55.006 56.100 -0.522 0.000 0.894 90 R CB 2.123 31.924 30.300 -0.831 0.000 1.238 90 R HN 0.962 nan 8.270 nan 0.000 0.459 91 V N 0.469 119.978 119.914 -0.674 0.000 2.448 91 V HA 0.777 4.897 4.120 0.001 0.000 0.295 91 V C 0.114 175.901 176.094 -0.511 0.000 1.025 91 V CA -0.597 61.337 62.300 -0.610 0.000 0.859 91 V CB 1.051 32.407 31.823 -0.778 0.000 0.988 91 V HN 0.844 nan 8.190 nan 0.000 0.431 92 I N 1.044 121.384 120.570 -0.384 0.000 3.206 92 I HA 0.734 4.905 4.170 0.001 0.000 0.313 92 I C -0.134 175.856 176.117 -0.213 0.000 1.103 92 I CA -1.066 60.058 61.300 -0.292 0.000 0.985 92 I CB 2.240 40.069 38.000 -0.286 0.000 1.240 92 I HN 0.598 nan 8.210 nan 0.000 0.464 93 E N 1.909 122.012 120.200 -0.161 0.000 2.374 93 E HA 0.116 4.466 4.350 0.001 0.000 0.260 93 E C -0.617 175.892 176.600 -0.151 0.000 1.101 93 E CA -0.494 55.834 56.400 -0.120 0.000 0.907 93 E CB 0.523 30.172 29.700 -0.084 0.000 1.014 93 E HN 0.442 nan 8.360 nan 0.000 0.427 94 N N 2.378 120.969 118.700 -0.182 0.000 2.422 94 N HA -0.018 4.722 4.740 0.001 0.000 0.264 94 N C 0.549 175.924 175.510 -0.225 0.000 1.063 94 N CA -0.146 52.745 53.050 -0.264 0.000 0.959 94 N CB 1.114 39.225 38.487 -0.627 0.000 1.087 94 N HN 0.368 nan 8.380 nan 0.000 0.483 95 L N 5.292 126.370 121.223 -0.242 0.000 2.081 95 L HA -0.099 4.241 4.340 0.001 0.000 0.212 95 L C -0.147 176.313 176.870 -0.684 0.000 1.080 95 L CA 1.819 56.383 54.840 -0.459 0.000 0.754 95 L CB -0.532 41.209 42.059 -0.531 0.000 0.893 95 L HN 0.585 nan 8.230 nan 0.000 0.433 96 Y N 0.761 121.029 120.300 -0.054 0.000 2.837 96 Y HA 0.386 4.937 4.550 0.001 0.000 0.356 96 Y C -2.027 173.872 175.900 -0.001 0.000 1.035 96 Y CA -2.638 55.450 58.100 -0.019 0.000 1.165 96 Y CB -0.091 38.364 38.460 -0.009 0.000 1.147 96 Y HN 0.122 nan 8.280 nan 0.000 0.628 97 P HA 0.063 nan 4.420 nan 0.000 0.269 97 P C 0.396 177.861 177.300 0.274 0.000 1.209 97 P CA 0.249 63.471 63.100 0.203 0.000 0.776 97 P CB 1.995 33.766 31.700 0.117 0.000 0.876 98 A N 4.047 127.113 122.820 0.410 0.000 1.929 98 A HA 0.063 4.384 4.320 0.001 0.000 0.216 98 A C 1.170 178.782 177.584 0.047 0.000 1.176 98 A CA 0.992 53.113 52.037 0.140 0.000 0.628 98 A CB -0.424 18.573 19.000 -0.006 0.000 0.816 98 A HN 0.558 nan 8.150 nan 0.000 0.444 99 L N -0.250 120.985 121.223 0.021 0.000 2.385 99 L HA 0.385 4.726 4.340 0.001 0.000 0.273 99 L C -0.135 176.702 176.870 -0.056 0.000 0.990 99 L CA -0.552 54.251 54.840 -0.062 0.000 0.821 99 L CB 2.104 44.058 42.059 -0.174 0.000 1.279 99 L HN 0.126 nan 8.230 nan 0.000 0.412 100 S N 2.282 117.957 115.700 -0.042 0.000 2.523 100 S HA 0.199 4.669 4.470 0.001 0.000 0.275 100 S C 1.181 175.756 174.600 -0.042 0.000 1.281 100 S CA -0.637 57.558 58.200 -0.009 0.000 1.050 100 S CB 0.694 63.916 63.200 0.036 0.000 0.937 100 S HN 0.769 nan 8.310 nan 0.000 0.492 101 R N 3.689 124.177 120.500 -0.020 0.000 2.307 101 R HA 0.133 4.473 4.340 0.001 0.000 0.199 101 R C -0.085 176.332 176.300 0.196 0.000 1.000 101 R CA 0.492 56.593 56.100 0.002 0.000 1.023 101 R CB -0.331 30.100 30.300 0.217 0.000 0.908 101 R HN 0.452 nan 8.270 nan 0.000 0.473 102 N N 1.026 119.807 118.700 0.136 0.000 2.378 102 N HA 0.151 4.891 4.740 0.001 0.000 0.243 102 N C -0.040 175.516 175.510 0.075 0.000 1.137 102 N CA 0.150 53.260 53.050 0.101 0.000 0.862 102 N CB 0.845 39.372 38.487 0.066 0.000 1.116 102 N HN 0.311 nan 8.380 nan 0.000 0.499 103 L N -0.131 121.164 121.223 0.120 0.000 3.333 103 L HA 0.218 4.558 4.340 0.001 0.000 0.299 103 L C 0.111 176.891 176.870 -0.149 0.000 1.256 103 L CA -0.164 54.704 54.840 0.046 0.000 1.037 103 L CB 0.633 42.760 42.059 0.112 0.000 1.423 103 L HN -0.076 nan 8.230 nan 0.000 0.605 104 E N 2.237 122.151 120.200 -0.477 0.000 3.025 104 E HA -0.033 4.317 4.350 0.001 0.000 0.248 104 E C 0.252 176.546 176.600 -0.511 0.000 0.938 104 E CA 0.929 56.703 56.400 -1.043 0.000 0.958 104 E CB 0.525 29.804 29.700 -0.702 0.000 0.898 104 E HN 0.166 nan 8.360 nan 0.000 0.537 117 T N -1.302 113.258 114.554 0.010 0.000 2.894 117 T HA 0.673 5.024 4.350 0.001 0.000 0.309 117 T C -0.542 174.167 174.700 0.015 0.000 1.208 117 T CA -0.708 61.399 62.100 0.011 0.000 1.016 117 T CB 2.275 71.148 68.868 0.010 0.000 1.192 117 T HN 0.062 nan 8.240 nan 0.000 0.491 118 I N 1.758 122.339 120.570 0.018 0.000 2.769 118 I HA 0.474 4.645 4.170 0.001 0.000 0.298 118 I C 0.305 176.441 176.117 0.030 0.000 1.128 118 I CA -1.678 59.637 61.300 0.026 0.000 1.031 118 I CB 2.529 40.548 38.000 0.031 0.000 1.235 118 I HN 0.850 nan 8.210 nan 0.000 0.423 119 V N 1.957 121.895 119.914 0.040 0.000 2.788 119 V HA 0.193 4.313 4.120 0.001 0.000 0.307 119 V C 1.195 177.327 176.094 0.063 0.000 1.069 119 V CA 0.103 62.431 62.300 0.048 0.000 1.173 119 V CB 0.796 32.649 31.823 0.050 0.000 0.925 119 V HN 1.006 nan 8.190 nan 0.000 0.492 120 G N 4.177 113.005 108.800 0.047 0.000 3.302 120 G HA2 0.010 3.971 3.960 0.001 0.000 0.220 120 G HA3 0.010 3.971 3.960 0.001 0.000 0.220 120 G C 0.063 174.973 174.900 0.017 0.000 1.297 120 G CA -0.163 44.950 45.100 0.023 0.000 1.213 120 G HN 0.889 nan 8.290 nan 0.000 0.508 121 F N 1.487 121.385 119.950 -0.086 0.000 2.506 121 F HA 0.535 5.062 4.527 0.001 0.000 0.351 121 F C 0.623 176.300 175.800 -0.205 0.000 1.136 121 F CA 0.218 58.127 58.000 -0.152 0.000 1.298 121 F CB 0.965 39.876 39.000 -0.148 0.000 1.145 121 F HN 0.277 nan 8.300 nan 0.000 0.593 122 G N 3.666 111.522 108.800 -1.575 0.000 2.320 122 G HA2 0.362 4.323 3.960 0.001 0.000 0.297 122 G HA3 0.362 4.323 3.960 0.001 0.000 0.297 122 G C -2.311 171.912 174.900 -1.127 0.000 1.344 122 G CA -1.119 43.156 45.100 -1.374 0.000 0.851 122 G HN 0.490 nan 8.290 nan 0.000 0.567 123 F N 0.720 120.423 119.950 -0.411 0.000 2.467 123 F HA 0.574 5.101 4.527 0.001 0.000 0.336 123 F C 0.279 176.032 175.800 -0.077 0.000 1.123 123 F CA -0.585 57.286 58.000 -0.215 0.000 0.964 123 F CB 2.188 41.060 39.000 -0.214 0.000 1.136 123 F HN 0.555 nan 8.300 nan 0.000 0.447 124 H N 3.525 122.632 119.070 0.062 0.000 2.792 124 H HA 0.344 4.901 4.556 0.001 0.000 0.298 124 H C -1.370 173.961 175.328 0.005 0.000 1.042 124 H CA -0.843 55.219 56.048 0.024 0.000 1.300 124 H CB 0.485 30.257 29.762 0.017 0.000 1.431 124 H HN 0.578 nan 8.280 nan 0.000 0.496 125 D N 3.697 124.199 120.400 0.169 0.000 2.299 125 D HA 0.288 4.929 4.640 0.001 0.000 0.243 125 D C -0.441 175.825 176.300 -0.057 0.000 0.982 125 D CA -0.649 53.343 54.000 -0.013 0.000 0.924 125 D CB 2.983 43.748 40.800 -0.059 0.000 1.238 125 D HN 0.170 nan 8.370 nan 0.000 0.484 126 V N 0.942 120.771 119.914 -0.141 0.000 2.487 126 V HA 0.288 4.409 4.120 0.001 0.000 0.298 126 V C -0.055 175.911 176.094 -0.214 0.000 1.028 126 V CA -0.873 61.339 62.300 -0.147 0.000 0.860 126 V CB 1.985 33.717 31.823 -0.151 0.000 0.991 126 V HN 0.286 nan 8.190 nan 0.000 0.427 127 V N 6.186 126.011 119.914 -0.149 0.000 2.318 127 V HA 0.401 4.521 4.120 0.001 0.000 0.271 127 V C 0.149 176.154 176.094 -0.148 0.000 1.030 127 V CA -0.301 61.902 62.300 -0.161 0.000 0.844 127 V CB 1.207 33.012 31.823 -0.029 0.000 1.015 127 V HN 0.682 nan 8.190 nan 0.000 0.460 128 I N 4.448 124.861 120.570 -0.263 0.000 2.363 128 I HA 0.147 4.318 4.170 0.001 0.000 0.292 128 I C 1.220 177.345 176.117 0.014 0.000 1.075 128 I CA 0.112 61.304 61.300 -0.181 0.000 1.333 128 I CB 0.770 38.550 38.000 -0.367 0.000 1.415 128 I HN 0.684 nan 8.210 nan 0.000 0.502 129 E N 3.092 123.335 120.200 0.072 0.000 2.478 129 E HA -0.024 4.327 4.350 0.001 0.000 0.198 129 E C 0.365 177.029 176.600 0.106 0.000 1.046 129 E CA 0.241 56.680 56.400 0.065 0.000 0.870 129 E CB 0.296 30.019 29.700 0.038 0.000 0.818 129 E HN 0.553 nan 8.360 nan 0.000 0.527 130 S N -1.686 114.127 115.700 0.188 0.000 2.578 130 S HA 0.212 4.682 4.470 0.001 0.000 0.272 130 S C -2.546 172.209 174.600 0.258 0.000 1.145 130 S CA -1.235 57.053 58.200 0.146 0.000 0.835 130 S CB 1.142 64.331 63.200 -0.019 0.000 1.104 130 S HN -0.280 nan 8.310 nan 0.000 0.458 131 P HA 0.130 nan 4.420 nan 0.000 0.219 131 P C -0.202 177.122 177.300 0.041 0.000 1.154 131 P CA 0.446 63.348 63.100 -0.331 0.000 0.826 131 P CB 0.031 31.310 31.700 -0.702 0.000 0.795 132 V N 0.918 120.830 119.914 -0.003 0.000 2.508 132 V HA -0.005 4.115 4.120 0.001 0.000 0.281 132 V C 1.729 177.854 176.094 0.052 0.000 1.041 132 V CA 0.258 62.585 62.300 0.046 0.000 1.016 132 V CB 0.315 32.129 31.823 -0.014 0.000 0.984 132 V HN 0.127 nan 8.190 nan 0.000 0.478 133 H N 4.306 123.442 119.070 0.110 0.000 2.357 133 H HA -0.132 4.425 4.556 0.001 0.000 0.301 133 H C 2.217 177.538 175.328 -0.012 0.000 1.082 133 H CA 2.126 58.242 56.048 0.113 0.000 1.342 133 H CB 0.245 30.158 29.762 0.251 0.000 1.389 133 H HN 0.760 nan 8.280 nan 0.000 0.511 134 S N 0.270 115.994 115.700 0.040 0.000 2.481 134 S HA 0.005 4.475 4.470 0.001 0.000 0.231 134 S C 0.802 175.363 174.600 -0.065 0.000 0.996 134 S CA 0.105 58.296 58.200 -0.015 0.000 0.942 134 S CB -0.216 63.013 63.200 0.049 0.000 0.768 134 S HN 0.206 nan 8.310 nan 0.000 0.520 135 I N 2.539 123.055 120.570 -0.089 0.000 2.529 135 I HA 0.296 4.466 4.170 0.001 0.000 0.284 135 I C 0.466 176.531 176.117 -0.086 0.000 1.082 135 I CA -0.043 61.214 61.300 -0.072 0.000 1.406 135 I CB 0.194 38.156 38.000 -0.062 0.000 1.405 135 I HN 0.366 nan 8.210 nan 0.000 0.548 136 Q N 3.341 123.124 119.800 -0.030 0.000 2.266 136 Q HA 0.234 4.574 4.340 0.001 0.000 0.261 136 Q C 0.900 176.922 176.000 0.036 0.000 0.985 136 Q CA -0.838 54.968 55.803 0.005 0.000 0.873 136 Q CB 2.361 31.126 28.738 0.044 0.000 1.306 136 Q HN 0.466 nan 8.270 nan 0.000 0.447 137 L N 1.742 123.007 121.223 0.070 0.000 2.103 137 L HA -0.282 4.058 4.340 0.001 0.000 0.215 137 L C 2.051 178.981 176.870 0.101 0.000 1.080 137 L CA 2.335 57.236 54.840 0.101 0.000 0.764 137 L CB -0.651 41.515 42.059 0.178 0.000 0.890 137 L HN 0.747 nan 8.230 nan 0.000 0.435 138 S N -1.282 114.482 115.700 0.107 0.000 2.419 138 S HA -0.161 4.309 4.470 0.001 0.000 0.233 138 S C 1.610 176.235 174.600 0.041 0.000 1.016 138 S CA 1.338 59.579 58.200 0.068 0.000 0.974 138 S CB -0.446 62.786 63.200 0.053 0.000 0.786 138 S HN 0.636 nan 8.310 nan 0.000 0.492 139 D N 0.763 121.184 120.400 0.035 0.000 2.249 139 D HA 0.131 4.772 4.640 0.001 0.000 0.205 139 D C 0.717 177.028 176.300 0.018 0.000 0.962 139 D CA 0.212 54.224 54.000 0.021 0.000 0.860 139 D CB -0.093 40.715 40.800 0.013 0.000 0.955 139 D HN 0.437 nan 8.370 nan 0.000 0.505 140 I N 3.209 123.793 120.570 0.022 0.000 2.872 140 I HA -0.096 4.075 4.170 0.001 0.000 0.291 140 I C 0.898 177.027 176.117 0.021 0.000 1.216 140 I CA -0.153 61.158 61.300 0.019 0.000 1.424 140 I CB 0.388 38.403 38.000 0.024 0.000 1.351 140 I HN -0.022 nan 8.210 nan 0.000 0.592 141 D N 6.306 126.717 120.400 0.017 0.000 2.362 141 D HA 0.085 4.725 4.640 0.001 0.000 0.242 141 D C -2.112 174.201 176.300 0.023 0.000 1.132 141 D CA -1.814 52.198 54.000 0.019 0.000 0.907 141 D CB 0.588 41.398 40.800 0.016 0.000 1.195 141 D HN 0.183 nan 8.370 nan 0.000 0.429 142 P HA -0.208 nan 4.420 nan 0.000 0.218 142 P C 1.610 178.928 177.300 0.031 0.000 1.154 142 P CA 1.007 64.124 63.100 0.028 0.000 0.872 142 P CB 0.207 31.925 31.700 0.031 0.000 0.790 143 V N -0.652 119.280 119.914 0.030 0.000 2.427 143 V HA -0.136 3.985 4.120 0.001 0.000 0.248 143 V C 2.550 178.660 176.094 0.027 0.000 1.051 143 V CA 2.402 64.720 62.300 0.031 0.000 1.048 143 V CB -1.814 30.025 31.823 0.028 0.000 0.666 143 V HN 0.188 nan 8.190 nan 0.000 0.456 144 G N -0.190 108.623 108.800 0.023 0.000 2.422 144 G HA2 -0.166 3.794 3.960 0.001 0.000 0.218 144 G HA3 -0.166 3.794 3.960 0.001 0.000 0.218 144 G C 1.547 176.457 174.900 0.016 0.000 1.140 144 G CA 0.766 45.879 45.100 0.021 0.000 0.775 144 G HN 0.497 nan 8.290 nan 0.000 0.545 145 I N 1.133 121.715 120.570 0.020 0.000 2.286 145 I HA -0.022 4.149 4.170 0.001 0.000 0.245 145 I C 3.090 179.212 176.117 0.008 0.000 1.104 145 I CA 0.823 62.133 61.300 0.017 0.000 1.397 145 I CB -0.521 37.497 38.000 0.031 0.000 1.072 145 I HN 0.217 nan 8.210 nan 0.000 0.417 146 G N 0.700 109.515 108.800 0.025 0.000 2.469 146 G HA2 -0.281 3.680 3.960 0.001 0.000 0.220 146 G HA3 -0.281 3.680 3.960 0.001 0.000 0.220 146 G C 1.282 176.193 174.900 0.019 0.000 1.136 146 G CA 1.085 46.208 45.100 0.038 0.000 0.759 146 G HN 0.286 nan 8.290 nan 0.000 0.562 147 D N 0.443 120.847 120.400 0.007 0.000 2.144 147 D HA -0.082 4.559 4.640 0.001 0.000 0.199 147 D C 2.604 178.875 176.300 -0.048 0.000 0.984 147 D CA 0.389 54.390 54.000 0.001 0.000 0.834 147 D CB -0.053 40.758 40.800 0.018 0.000 0.955 147 D HN 0.235 nan 8.370 nan 0.000 0.465 148 I N 0.737 121.243 120.570 -0.105 0.000 2.202 148 I HA -0.201 3.969 4.170 0.001 0.000 0.242 148 I C 2.567 178.368 176.117 -0.526 0.000 1.091 148 I CA 0.724 61.846 61.300 -0.297 0.000 1.368 148 I CB -1.017 36.825 38.000 -0.262 0.000 1.058 148 I HN 0.063 nan 8.210 nan 0.000 0.410 149 L N 0.222 121.309 121.223 -0.227 0.000 2.083 149 L HA -0.216 4.125 4.340 0.001 0.000 0.209 149 L C 2.578 179.547 176.870 0.164 0.000 1.083 149 L CA 1.046 55.925 54.840 0.064 0.000 0.752 149 L CB -0.463 41.737 42.059 0.236 0.000 0.899 149 L HN 0.176 nan 8.230 nan 0.000 0.433 150 I N 0.181 120.782 120.570 0.051 0.000 2.315 150 I HA -0.189 3.981 4.170 0.001 0.000 0.248 150 I C 2.831 178.993 176.117 0.075 0.000 1.117 150 I CA 1.399 62.728 61.300 0.050 0.000 1.404 150 I CB -1.417 36.593 38.000 0.016 0.000 1.071 150 I HN 0.160 nan 8.210 nan 0.000 0.419 151 A N 0.361 123.210 122.820 0.047 0.000 1.933 151 A HA -0.228 4.092 4.320 0.001 0.000 0.218 151 A C 2.181 179.926 177.584 0.269 0.000 1.175 151 A CA 1.337 53.477 52.037 0.172 0.000 0.628 151 A CB -0.825 18.235 19.000 0.100 0.000 0.814 151 A HN 0.314 nan 8.150 nan 0.000 0.444 152 Y N 0.240 120.654 120.300 0.189 0.000 2.070 152 Y HA -0.241 4.309 4.550 0.000 0.000 0.280 152 Y C 2.386 178.409 175.900 0.206 0.000 1.148 152 Y CA 1.379 59.582 58.100 0.173 0.000 1.125 152 Y CB -0.945 37.631 38.460 0.193 0.000 0.975 152 Y HN 0.411 nan 8.280 nan 0.000 0.492 153 K N 0.868 121.532 120.400 0.441 0.000 2.059 153 K HA -0.322 3.999 4.320 0.001 0.000 0.212 153 K C 2.275 178.939 176.600 0.106 0.000 1.050 153 K CA 2.337 58.750 56.287 0.211 0.000 0.927 153 K CB -0.274 32.244 32.500 0.029 0.000 0.714 153 K HN 0.274 nan 8.250 nan 0.000 0.447 154 K N 0.316 120.766 120.400 0.082 0.000 1.991 154 K HA -0.237 4.083 4.320 0.001 0.000 0.212 154 K C 2.370 178.985 176.600 0.024 0.000 1.049 154 K CA 1.796 58.066 56.287 -0.028 0.000 0.932 154 K CB -0.213 32.178 32.500 -0.182 0.000 0.717 154 K HN -0.006 nan 8.250 nan 0.000 0.441 155 R N 1.294 121.908 120.500 0.190 0.000 2.096 155 R HA -0.012 4.328 4.340 0.001 0.000 0.235 155 R C 2.026 178.337 176.300 0.018 0.000 1.127 155 R CA 1.422 57.624 56.100 0.170 0.000 0.968 155 R CB -0.638 29.783 30.300 0.201 0.000 0.861 155 R HN 0.394 nan 8.270 nan 0.000 0.440 156 I N 0.606 121.185 120.570 0.014 0.000 2.179 156 I HA -0.309 3.861 4.170 0.001 0.000 0.242 156 I C 1.616 177.633 176.117 -0.167 0.000 1.088 156 I CA 1.382 62.623 61.300 -0.097 0.000 1.357 156 I CB -0.413 37.531 38.000 -0.093 0.000 1.051 156 I HN 0.250 nan 8.210 nan 0.000 0.409 157 N N 0.700 119.324 118.700 -0.126 0.000 2.149 157 N HA -0.205 4.536 4.740 0.001 0.000 0.188 157 N C 1.818 177.280 175.510 -0.080 0.000 1.019 157 N CA 1.312 54.291 53.050 -0.119 0.000 0.857 157 N CB -0.225 38.223 38.487 -0.066 0.000 0.997 157 N HN 0.526 nan 8.380 nan 0.000 0.426 158 Q N 0.334 120.097 119.800 -0.063 0.000 2.046 158 Q HA 0.023 4.363 4.340 0.001 0.000 0.200 158 Q C 2.180 178.180 176.000 0.000 0.000 0.975 158 Q CA 0.847 56.627 55.803 -0.039 0.000 0.836 158 Q CB -0.054 28.656 28.738 -0.045 0.000 0.896 158 Q HN 0.388 nan 8.270 nan 0.000 0.428 159 I N 1.158 121.687 120.570 -0.069 0.000 2.286 159 I HA -0.243 3.927 4.170 0.001 0.000 0.248 159 I C 2.365 178.559 176.117 0.129 0.000 1.115 159 I CA 0.803 62.072 61.300 -0.052 0.000 1.392 159 I CB -0.447 37.474 38.000 -0.130 0.000 1.065 159 I HN 0.154 nan 8.210 nan 0.000 0.418 160 A N 0.240 123.062 122.820 0.004 0.000 2.131 160 A HA -0.217 4.104 4.320 0.001 0.000 0.220 160 A C 2.113 179.728 177.584 0.053 0.000 1.158 160 A CA 1.264 53.294 52.037 -0.011 0.000 0.665 160 A CB -0.378 18.541 19.000 -0.134 0.000 0.795 160 A HN 0.432 nan 8.150 nan 0.000 0.460 161 Q N 0.295 120.146 119.800 0.084 0.000 2.436 161 Q HA -0.047 4.293 4.340 0.001 0.000 0.209 161 Q C -0.158 175.800 176.000 -0.070 0.000 0.965 161 Q CA 0.644 56.439 55.803 -0.013 0.000 0.910 161 Q CB -0.251 28.436 28.738 -0.085 0.000 0.980 161 Q HN 0.796 nan 8.270 nan 0.000 0.491 162 H N 0.272 119.400 119.070 0.097 0.000 2.552 162 H HA 0.077 4.633 4.556 0.001 0.000 0.311 162 H C 0.029 175.433 175.328 0.126 0.000 1.071 162 H CA -0.217 55.927 56.048 0.159 0.000 1.307 162 H CB 1.213 31.178 29.762 0.339 0.000 1.416 162 H HN 0.070 nan 8.280 nan 0.000 0.464 163 D N 1.686 122.181 120.400 0.159 0.000 2.347 163 D HA -0.077 4.563 4.640 0.001 0.000 0.215 163 D C 1.486 177.873 176.300 0.145 0.000 0.976 163 D CA 0.540 54.610 54.000 0.116 0.000 0.884 163 D CB 0.452 41.287 40.800 0.060 0.000 0.915 163 D HN 0.300 nan 8.370 nan 0.000 0.526 164 S N -0.432 115.395 115.700 0.212 0.000 2.481 164 S HA 0.058 4.528 4.470 0.001 0.000 0.231 164 S C 0.634 175.384 174.600 0.249 0.000 0.996 164 S CA 0.094 58.434 58.200 0.233 0.000 0.942 164 S CB 0.146 63.522 63.200 0.292 0.000 0.768 164 S HN 0.244 nan 8.310 nan 0.000 0.520 165 I N 2.498 123.213 120.570 0.241 0.000 2.396 165 I HA 0.266 4.436 4.170 0.001 0.000 0.292 165 I C 0.670 176.857 176.117 0.116 0.000 0.999 165 I CA 0.001 61.391 61.300 0.151 0.000 1.310 165 I CB 1.096 39.190 38.000 0.157 0.000 1.404 165 I HN 0.103 nan 8.210 nan 0.000 0.496 166 N N 4.194 122.957 118.700 0.104 0.000 2.317 166 N HA 0.050 4.791 4.740 0.001 0.000 0.199 166 N C -0.681 174.938 175.510 0.182 0.000 1.145 166 N CA 0.285 53.408 53.050 0.122 0.000 0.882 166 N CB 1.449 40.006 38.487 0.117 0.000 1.113 166 N HN 0.587 nan 8.380 nan 0.000 0.486 167 Y N 0.431 120.739 120.300 0.013 0.000 2.519 167 Y HA 0.480 5.031 4.550 0.000 0.000 0.336 167 Y C -1.642 174.248 175.900 -0.016 0.000 1.089 167 Y CA -0.851 57.252 58.100 0.004 0.000 1.025 167 Y CB 1.470 39.933 38.460 0.004 0.000 1.318 167 Y HN -0.234 nan 8.280 nan 0.000 0.452 168 I N 4.885 125.053 120.570 -0.670 0.000 2.436 168 I HA 0.335 4.506 4.170 0.001 0.000 0.289 168 I C -1.092 174.732 176.117 -0.489 0.000 1.010 168 I CA -0.927 60.133 61.300 -0.399 0.000 1.098 168 I CB 1.943 39.762 38.000 -0.301 0.000 1.266 168 I HN 0.475 nan 8.210 nan 0.000 0.434 169 Q N 5.828 125.544 119.800 -0.140 0.000 2.372 169 Q HA 0.447 4.787 4.340 0.001 0.000 0.259 169 Q C -1.474 174.504 176.000 -0.036 0.000 0.993 169 Q CA -0.435 55.358 55.803 -0.017 0.000 0.854 169 Q CB 1.569 30.389 28.738 0.137 0.000 1.231 169 Q HN 0.510 nan 8.270 nan 0.000 0.462 170 V N 6.892 126.685 119.914 -0.200 0.000 2.407 170 V HA 0.655 4.775 4.120 0.001 0.000 0.278 170 V C -0.464 175.509 176.094 -0.202 0.000 1.037 170 V CA -0.396 61.678 62.300 -0.377 0.000 0.900 170 V CB 0.033 31.401 31.823 -0.758 0.000 0.983 170 V HN 0.717 nan 8.190 nan 0.000 0.459 171 F N 2.553 122.312 119.950 -0.318 0.000 2.645 171 F HA 0.781 5.308 4.527 0.000 0.000 0.310 171 F C -1.007 174.563 175.800 -0.383 0.000 1.102 171 F CA -1.246 56.582 58.000 -0.287 0.000 0.952 171 F CB 2.001 40.869 39.000 -0.219 0.000 1.326 171 F HN 0.318 nan 8.300 nan 0.000 0.456 172 K N 1.968 122.104 120.400 -0.440 0.000 2.397 172 K HA 0.471 4.791 4.320 0.001 0.000 0.253 172 K C -1.784 174.551 176.600 -0.441 0.000 0.932 172 K CA -0.804 55.094 56.287 -0.649 0.000 0.795 172 K CB 1.539 33.319 32.500 -1.200 0.000 1.159 172 K HN 0.818 nan 8.250 nan 0.000 0.424 173 N N 3.136 121.601 118.700 -0.391 0.000 2.372 173 N HA 0.178 4.918 4.740 0.001 0.000 0.285 173 N C -1.405 173.855 175.510 -0.417 0.000 1.008 173 N CA -0.455 52.401 53.050 -0.324 0.000 0.880 173 N CB 2.000 40.412 38.487 -0.125 0.000 1.239 173 N HN 0.547 nan 8.380 nan 0.000 0.484 174 Q N 1.247 120.743 119.800 -0.505 0.000 2.320 174 Q HA 0.573 4.913 4.340 0.001 0.000 0.268 174 Q C -0.796 175.084 176.000 -0.200 0.000 1.023 174 Q CA -0.689 54.884 55.803 -0.383 0.000 0.744 174 Q CB 0.948 29.360 28.738 -0.542 0.000 1.246 174 Q HN 0.784 nan 8.270 nan 0.000 0.462 175 G N 1.935 110.682 108.800 -0.087 0.000 3.233 175 G HA2 0.044 4.004 3.960 0.001 0.000 0.686 175 G HA3 0.044 4.004 3.960 0.001 0.000 0.686 175 G C 0.331 175.218 174.900 -0.020 0.000 1.153 175 G CA -0.284 44.798 45.100 -0.030 0.000 0.853 175 G HN 0.863 nan 8.290 nan 0.000 0.582 176 A N 1.945 124.768 122.820 0.004 0.000 1.903 176 A HA -0.014 4.306 4.320 0.001 0.000 0.219 176 A C 2.852 180.438 177.584 0.004 0.000 1.191 176 A CA 3.292 55.336 52.037 0.011 0.000 0.638 176 A CB -0.806 18.204 19.000 0.016 0.000 0.823 176 A HN 2.382 nan 8.150 nan 0.000 0.451 177 S N -0.705 114.997 115.700 0.003 0.000 2.500 177 S HA 0.247 4.717 4.470 0.001 0.000 0.239 177 S C 1.413 176.009 174.600 -0.007 0.000 0.989 177 S CA 0.992 59.194 58.200 0.004 0.000 0.951 177 S CB -0.308 62.898 63.200 0.011 0.000 0.759 177 S HN 1.040 nan 8.310 nan 0.000 0.523 178 A N 0.123 122.929 122.820 -0.023 0.000 2.387 178 A HA 0.674 4.994 4.320 0.001 0.000 0.234 178 A C 1.538 179.094 177.584 -0.047 0.000 1.253 178 A CA 0.221 52.230 52.037 -0.047 0.000 0.894 178 A CB -0.564 18.387 19.000 -0.082 0.000 0.963 178 A HN 1.363 nan 8.150 nan 0.000 0.508 179 G N -1.569 107.219 108.800 -0.019 0.000 2.195 179 G HA2 0.080 4.040 3.960 0.001 0.000 0.224 179 G HA3 0.080 4.040 3.960 0.001 0.000 0.224 179 G C 0.478 175.398 174.900 0.034 0.000 0.990 179 G CA -0.004 45.099 45.100 0.006 0.000 0.639 179 G HN 1.618 nan 8.290 nan 0.000 0.514 180 A N 1.281 124.105 122.820 0.007 0.000 2.457 180 A HA 0.658 4.978 4.320 0.001 0.000 0.298 180 A C 1.686 179.327 177.584 0.096 0.000 1.288 180 A CA 1.285 53.346 52.037 0.039 0.000 0.956 180 A CB 0.070 19.054 19.000 -0.027 0.000 1.135 180 A HN 1.637 nan 8.150 nan 0.000 0.535 181 S N 3.075 118.861 115.700 0.144 0.000 2.423 181 S HA 0.022 4.492 4.470 0.001 0.000 0.231 181 S C 0.754 175.400 174.600 0.076 0.000 1.014 181 S CA 0.872 59.130 58.200 0.095 0.000 0.965 181 S CB -0.316 62.936 63.200 0.086 0.000 0.785 181 S HN 0.653 nan 8.310 nan 0.000 0.495 182 M N 0.483 120.171 119.600 0.147 0.000 2.602 182 M HA 0.420 4.901 4.480 0.001 0.000 0.312 182 M C 0.605 177.011 176.300 0.175 0.000 1.181 182 M CA -0.515 54.835 55.300 0.082 0.000 0.910 182 M CB 2.334 34.856 32.600 -0.129 0.000 1.723 182 M HN -0.032 nan 8.290 nan 0.000 0.459 183 S N -1.096 114.686 115.700 0.135 0.000 2.387 183 S HA -0.060 4.410 4.470 0.001 0.000 0.226 183 S C 0.477 175.075 174.600 -0.004 0.000 1.026 183 S CA 0.754 58.996 58.200 0.071 0.000 0.972 183 S CB -0.367 62.884 63.200 0.085 0.000 0.814 183 S HN 0.657 nan 8.310 nan 0.000 0.477 184 H N 2.109 121.163 119.070 -0.028 0.000 3.001 184 H HA 0.165 4.721 4.556 0.001 0.000 0.334 184 H C 0.324 175.783 175.328 0.218 0.000 1.034 184 H CA 0.159 56.224 56.048 0.027 0.000 1.420 184 H CB 0.319 30.291 29.762 0.351 0.000 1.405 184 H HN 0.045 nan 8.280 nan 0.000 0.593 185 S N 4.741 120.382 115.700 -0.098 0.000 2.515 185 S HA 0.089 4.559 4.470 0.001 0.000 0.285 185 S C -0.788 173.938 174.600 0.210 0.000 1.265 185 S CA -0.147 58.070 58.200 0.028 0.000 1.079 185 S CB -0.525 62.628 63.200 -0.079 0.000 0.877 185 S HN 0.796 nan 8.310 nan 0.000 0.493 186 H N 0.816 119.897 119.070 0.018 0.000 3.037 186 H HA 0.619 5.176 4.556 0.001 0.000 0.336 186 H C -1.245 174.035 175.328 -0.081 0.000 1.323 186 H CA -0.856 55.186 56.048 -0.010 0.000 1.159 186 H CB 0.720 30.511 29.762 0.048 0.000 1.882 186 H HN 0.537 nan 8.280 nan 0.000 0.535 187 S N 1.307 116.912 115.700 -0.158 0.000 2.740 187 S HA 0.686 5.157 4.470 0.001 0.000 0.300 187 S C -0.697 173.716 174.600 -0.312 0.000 1.147 187 S CA -0.952 57.055 58.200 -0.322 0.000 0.871 187 S CB 2.984 66.095 63.200 -0.148 0.000 1.173 187 S HN 0.755 nan 8.310 nan 0.000 0.510 188 Q N -0.479 118.946 119.800 -0.625 0.000 2.544 188 Q HA 0.629 4.970 4.340 0.001 0.000 0.291 188 Q C -1.567 174.084 176.000 -0.581 0.000 1.068 188 Q CA -0.718 54.743 55.803 -0.569 0.000 0.785 188 Q CB 2.529 30.887 28.738 -0.632 0.000 1.481 188 Q HN 0.679 nan 8.270 nan 0.000 0.430 189 M N 1.747 121.200 119.600 -0.245 0.000 2.267 189 M HA 0.503 4.983 4.480 0.001 0.000 0.289 189 M C -1.398 174.897 176.300 -0.009 0.000 1.043 189 M CA -0.450 54.760 55.300 -0.150 0.000 0.928 189 M CB 2.023 34.553 32.600 -0.116 0.000 1.613 189 M HN 0.343 nan 8.290 nan 0.000 0.450 190 M N 2.593 122.192 119.600 -0.003 0.000 2.085 190 M HA 0.532 5.012 4.480 0.001 0.000 0.309 190 M C -0.729 175.549 176.300 -0.037 0.000 0.947 190 M CA -0.435 54.841 55.300 -0.040 0.000 0.918 190 M CB 1.713 34.281 32.600 -0.052 0.000 1.504 190 M HN 0.800 nan 8.290 nan 0.000 0.420 191 A N 6.065 128.863 122.820 -0.036 0.000 2.276 191 A HA 0.775 5.095 4.320 0.001 0.000 0.300 191 A C -0.517 176.999 177.584 -0.112 0.000 1.235 191 A CA -0.483 51.531 52.037 -0.039 0.000 0.867 191 A CB 0.421 19.467 19.000 0.077 0.000 1.137 191 A HN 0.883 nan 8.150 nan 0.000 0.527 192 L N 4.204 125.399 121.223 -0.046 0.000 2.334 192 L HA 0.488 4.829 4.340 0.001 0.000 0.272 192 L C -1.506 175.351 176.870 -0.023 0.000 1.020 192 L CA -2.010 52.800 54.840 -0.050 0.000 0.812 192 L CB 2.303 44.378 42.059 0.027 0.000 1.264 192 L HN 0.519 nan 8.230 nan 0.000 0.439 193 P HA 0.006 nan 4.420 nan 0.000 0.249 193 P C -0.196 177.138 177.300 0.057 0.000 1.229 193 P CA 0.466 63.590 63.100 0.040 0.000 0.788 193 P CB 0.412 32.150 31.700 0.063 0.000 1.072 194 V N -3.991 115.950 119.914 0.046 0.000 3.040 194 V HA 0.519 4.640 4.120 0.001 0.000 0.312 194 V C -0.289 175.837 176.094 0.054 0.000 1.115 194 V CA -1.313 61.014 62.300 0.045 0.000 0.998 194 V CB 2.148 33.984 31.823 0.022 0.000 1.042 194 V HN -0.354 nan 8.190 nan 0.000 0.433 195 V N 3.941 123.877 119.914 0.036 0.000 2.455 195 V HA 0.350 4.471 4.120 0.001 0.000 0.273 195 V C -1.876 174.173 176.094 -0.074 0.000 1.045 195 V CA -0.964 61.330 62.300 -0.009 0.000 0.976 195 V CB 0.746 32.571 31.823 0.004 0.000 0.993 195 V HN 0.942 nan 8.190 nan 0.000 0.475 196 P HA 0.229 nan 4.420 nan 0.000 0.272 196 P C -2.086 175.139 177.300 -0.125 0.000 1.230 196 P CA -1.399 61.614 63.100 -0.145 0.000 0.788 196 P CB 0.106 31.684 31.700 -0.202 0.000 0.949 197 P HA -0.246 nan 4.420 nan 0.000 0.216 197 P C 1.501 178.783 177.300 -0.031 0.000 1.157 197 P CA 2.252 65.332 63.100 -0.034 0.000 0.880 197 P CB -0.617 31.076 31.700 -0.012 0.000 0.791 198 T N -3.300 111.234 114.554 -0.033 0.000 2.833 198 T HA -0.118 4.233 4.350 0.001 0.000 0.269 198 T C 1.775 176.460 174.700 -0.024 0.000 1.054 198 T CA 1.387 63.486 62.100 -0.001 0.000 1.135 198 T CB -1.478 67.421 68.868 0.052 0.000 0.869 198 T HN -0.107 nan 8.240 nan 0.000 0.466 199 V N 1.585 121.426 119.914 -0.122 0.000 2.323 199 V HA -0.122 3.998 4.120 0.001 0.000 0.244 199 V C 3.080 179.154 176.094 -0.034 0.000 1.041 199 V CA 1.898 64.116 62.300 -0.137 0.000 1.025 199 V CB -0.945 30.625 31.823 -0.422 0.000 0.656 199 V HN 0.510 nan 8.190 nan 0.000 0.451 200 S N 0.305 115.982 115.700 -0.037 0.000 2.359 200 S HA -0.210 4.261 4.470 0.001 0.000 0.224 200 S C 2.256 176.876 174.600 0.032 0.000 1.035 200 S CA 1.837 60.042 58.200 0.009 0.000 1.018 200 S CB -0.392 62.809 63.200 0.003 0.000 0.876 200 S HN 0.584 nan 8.310 nan 0.000 0.448 201 S N 1.126 116.840 115.700 0.023 0.000 2.359 201 S HA -0.171 4.299 4.470 0.001 0.000 0.224 201 S C 1.931 176.558 174.600 0.046 0.000 1.035 201 S CA 1.481 59.701 58.200 0.033 0.000 1.018 201 S CB -0.325 62.892 63.200 0.029 0.000 0.876 201 S HN 0.492 nan 8.310 nan 0.000 0.448 202 R N 0.907 121.440 120.500 0.055 0.000 2.091 202 R HA -0.041 4.299 4.340 0.001 0.000 0.238 202 R C 2.190 178.564 176.300 0.123 0.000 1.136 202 R CA 1.237 57.386 56.100 0.081 0.000 0.959 202 R CB -0.429 29.930 30.300 0.097 0.000 0.856 202 R HN 0.348 nan 8.270 nan 0.000 0.437 203 L N 0.589 121.894 121.223 0.137 0.000 2.042 203 L HA -0.222 4.118 4.340 0.001 0.000 0.210 203 L C 1.990 178.963 176.870 0.171 0.000 1.076 203 L CA 1.501 56.469 54.840 0.213 0.000 0.749 203 L CB -0.477 41.689 42.059 0.179 0.000 0.893 203 L HN 0.260 nan 8.230 nan 0.000 0.432 204 D N -0.111 120.346 120.400 0.095 0.000 2.097 204 D HA -0.137 4.504 4.640 0.001 0.000 0.195 204 D C 2.104 178.413 176.300 0.015 0.000 0.989 204 D CA 1.528 55.558 54.000 0.050 0.000 0.827 204 D CB -0.488 40.338 40.800 0.043 0.000 0.966 204 D HN 0.326 nan 8.370 nan 0.000 0.456 205 G N 0.245 109.061 108.800 0.027 0.000 2.433 205 G HA2 -0.249 3.711 3.960 0.001 0.000 0.216 205 G HA3 -0.249 3.711 3.960 0.001 0.000 0.216 205 G C 1.671 176.585 174.900 0.023 0.000 1.186 205 G CA 2.002 47.111 45.100 0.015 0.000 0.779 205 G HN 0.420 nan 8.290 nan 0.000 0.543 206 T N -1.003 113.579 114.554 0.047 0.000 2.962 206 T HA 0.006 4.356 4.350 0.001 0.000 0.270 206 T C 2.066 176.645 174.700 -0.202 0.000 1.088 206 T CA 1.650 63.799 62.100 0.081 0.000 1.127 206 T CB -0.034 68.987 68.868 0.255 0.000 0.883 206 T HN 0.421 nan 8.240 nan 0.000 0.493 207 K N 1.036 121.158 120.400 -0.464 0.000 2.044 207 K HA -0.092 4.228 4.320 0.001 0.000 0.204 207 K C 1.800 178.215 176.600 -0.309 0.000 1.049 207 K CA 1.372 57.100 56.287 -0.933 0.000 0.945 207 K CB -0.136 32.039 32.500 -0.541 0.000 0.724 207 K HN 0.129 nan 8.250 nan 0.000 0.440 208 D N -0.096 120.231 120.400 -0.122 0.000 2.123 208 D HA -0.203 4.437 4.640 0.001 0.000 0.196 208 D C 1.678 177.972 176.300 -0.010 0.000 0.992 208 D CA 1.152 55.129 54.000 -0.040 0.000 0.833 208 D CB -0.346 40.452 40.800 -0.003 0.000 0.954 208 D HN 0.299 nan 8.370 nan 0.000 0.455 209 Y N -0.045 120.209 120.300 -0.078 0.000 2.242 209 Y HA -0.207 4.343 4.550 0.000 0.000 0.291 209 Y C 2.141 178.024 175.900 -0.029 0.000 1.137 209 Y CA 1.222 59.292 58.100 -0.050 0.000 1.181 209 Y CB -0.369 38.073 38.460 -0.030 0.000 0.989 209 Y HN -0.045 nan 8.280 nan 0.000 0.527 210 F N 1.015 120.905 119.950 -0.099 0.000 2.186 210 F HA -0.134 4.393 4.527 0.000 0.000 0.299 210 F C 2.043 177.749 175.800 -0.157 0.000 1.090 210 F CA 1.923 59.854 58.000 -0.114 0.000 1.307 210 F CB -0.218 38.749 39.000 -0.054 0.000 1.019 210 F HN 0.076 nan 8.300 nan 0.000 0.489 211 E N 0.020 120.131 120.200 -0.148 0.000 2.208 211 E HA -0.213 4.138 4.350 0.001 0.000 0.193 211 E C 1.952 178.396 176.600 -0.259 0.000 0.988 211 E CA 1.323 57.609 56.400 -0.190 0.000 0.828 211 E CB -0.157 29.509 29.700 -0.056 0.000 0.763 211 E HN 0.724 nan 8.360 nan 0.000 0.478 212 E N -0.010 120.023 120.200 -0.279 0.000 2.250 212 E HA -0.060 4.290 4.350 0.001 0.000 0.192 212 E C 1.744 178.127 176.600 -0.361 0.000 0.986 212 E CA 1.413 57.649 56.400 -0.273 0.000 0.849 212 E CB 0.146 29.714 29.700 -0.220 0.000 0.797 212 E HN 0.141 nan 8.360 nan 0.000 0.482 213 T N -3.842 110.398 114.554 -0.524 0.000 2.975 213 T HA 0.355 4.705 4.350 0.001 0.000 0.261 213 T C 1.529 175.961 174.700 -0.447 0.000 0.984 213 T CA 0.316 62.114 62.100 -0.503 0.000 0.911 213 T CB 0.694 69.128 68.868 -0.724 0.000 1.127 213 T HN 0.366 nan 8.240 nan 0.000 0.514 214 G N 1.586 110.011 108.800 -0.626 0.000 2.168 214 G HA2 -0.245 3.716 3.960 0.001 0.000 0.257 214 G HA3 -0.245 3.716 3.960 0.001 0.000 0.257 214 G C -0.154 174.508 174.900 -0.396 0.000 0.997 214 G CA 0.620 45.258 45.100 -0.769 0.000 0.708 214 G HN 0.741 nan 8.290 nan 0.000 0.520 215 K N -1.310 118.996 120.400 -0.157 0.000 2.443 215 K HA 0.571 4.892 4.320 0.001 0.000 0.251 215 K C -0.323 176.553 176.600 0.461 0.000 0.972 215 K CA -0.640 55.754 56.287 0.178 0.000 0.833 215 K CB 2.230 34.794 32.500 0.107 0.000 1.317 215 K HN 0.277 nan 8.250 nan 0.000 0.441 216 C N 3.141 122.674 119.300 0.388 0.000 2.281 216 C HA 0.153 4.614 4.460 0.001 0.000 0.336 216 C C 2.202 177.344 174.990 0.254 0.000 1.217 216 C CA -0.689 58.555 59.018 0.377 0.000 1.730 216 C CB -1.836 26.100 27.740 0.326 0.000 2.338 216 C HN 1.040 nan 8.230 nan 0.000 0.521 217 C N 4.490 123.881 119.300 0.153 0.000 2.391 217 C HA -0.174 4.286 4.460 0.001 0.000 0.276 217 C C 2.278 177.204 174.990 -0.107 0.000 1.217 217 C CA 1.157 60.074 59.018 -0.168 0.000 1.766 217 C CB -1.772 25.680 27.740 -0.479 0.000 2.046 217 C HN 0.876 nan 8.230 nan 0.000 0.475 218 L N -0.035 121.128 121.223 -0.100 0.000 2.291 218 L HA -0.061 4.279 4.340 0.001 0.000 0.214 218 L C 2.753 179.501 176.870 -0.203 0.000 1.120 218 L CA 1.002 55.684 54.840 -0.264 0.000 0.799 218 L CB -0.600 41.066 42.059 -0.655 0.000 0.925 218 L HN 0.479 nan 8.230 nan 0.000 0.446 219 C N 0.078 119.397 119.300 0.031 0.000 2.472 219 C HA -0.064 4.397 4.460 0.001 0.000 0.278 219 C C 1.858 176.870 174.990 0.038 0.000 1.447 219 C CA 0.445 59.537 59.018 0.123 0.000 1.773 219 C CB -0.818 27.039 27.740 0.195 0.000 1.793 219 C HN 0.429 nan 8.230 nan 0.000 0.544 220 E N 0.188 120.382 120.200 -0.009 0.000 2.496 220 E HA 0.215 4.566 4.350 0.001 0.000 0.202 220 E C 1.642 178.183 176.600 -0.098 0.000 1.021 220 E CA 0.015 56.384 56.400 -0.052 0.000 1.015 220 E CB 0.243 29.905 29.700 -0.064 0.000 1.102 220 E HN 0.563 nan 8.360 nan 0.000 0.452 221 A N 1.533 124.326 122.820 -0.044 0.000 1.884 221 A HA -0.307 4.013 4.320 0.001 0.000 0.219 221 A C 2.007 179.576 177.584 -0.025 0.000 1.197 221 A CA 1.737 53.795 52.037 0.035 0.000 0.637 221 A CB -0.185 18.839 19.000 0.039 0.000 0.827 221 A HN 0.028 nan 8.150 nan 0.000 0.450 222 K N -0.416 119.959 120.400 -0.042 0.000 2.211 222 K HA -0.054 4.266 4.320 0.001 0.000 0.204 222 K C 2.201 178.724 176.600 -0.127 0.000 1.047 222 K CA 1.399 57.650 56.287 -0.059 0.000 0.935 222 K CB -0.241 32.237 32.500 -0.036 0.000 0.728 222 K HN 0.484 nan 8.250 nan 0.000 0.452 223 S N -0.681 114.919 115.700 -0.167 0.000 2.497 223 S HA 0.092 4.563 4.470 0.001 0.000 0.218 223 S C 1.260 175.643 174.600 -0.360 0.000 1.023 223 S CA 0.136 58.206 58.200 -0.217 0.000 0.913 223 S CB 0.162 63.269 63.200 -0.155 0.000 0.800 223 S HN 0.042 nan 8.310 nan 0.000 0.505 224 K N 0.357 120.472 120.400 -0.475 0.000 2.308 224 K HA 0.257 4.577 4.320 0.001 0.000 0.197 224 K C 0.400 176.393 176.600 -1.011 0.000 1.049 224 K CA 0.488 56.309 56.287 -0.777 0.000 0.991 224 K CB 0.010 31.987 32.500 -0.872 0.000 0.836 224 K HN 0.490 nan 8.250 nan 0.000 0.500 225 H N -0.961 117.869 119.070 -0.401 0.000 2.960 225 H HA 0.339 4.895 4.556 0.000 0.000 0.302 225 H C -0.582 174.373 175.328 -0.621 0.000 1.515 225 H CA -0.858 54.934 56.048 -0.426 0.000 1.431 225 H CB 0.427 30.075 29.762 -0.191 0.000 1.890 225 H HN -0.220 nan 8.280 nan 0.000 0.762 226 F N 0.789 120.808 119.950 0.114 0.000 2.325 226 F HA 0.207 4.734 4.527 -0.000 0.000 0.369 226 F C 0.223 176.031 175.800 0.013 0.000 1.095 226 F CA -0.669 57.349 58.000 0.030 0.000 1.082 226 F CB 0.819 39.815 39.000 -0.006 0.000 1.289 226 F HN -0.001 nan 8.300 nan 0.000 0.462 227 V N 5.361 125.350 119.914 0.125 0.000 2.557 227 V HA -0.077 4.043 4.120 0.001 0.000 0.301 227 V C 1.138 177.282 176.094 0.085 0.000 1.026 227 V CA 0.843 63.194 62.300 0.086 0.000 1.137 227 V CB 0.287 32.143 31.823 0.055 0.000 0.917 227 V HN 0.779 nan 8.190 nan 0.000 0.484 228 I N 1.941 122.551 120.570 0.067 0.000 3.098 228 I HA 0.231 4.402 4.170 0.001 0.000 0.241 228 I C 0.425 176.571 176.117 0.048 0.000 1.081 228 I CA 0.618 61.948 61.300 0.051 0.000 1.487 228 I CB 0.382 38.407 38.000 0.042 0.000 1.366 228 I HN 0.583 nan 8.210 nan 0.000 0.463 229 D N 0.100 120.533 120.400 0.054 0.000 2.552 229 D HA 0.396 5.037 4.640 0.001 0.000 0.239 229 D C -1.191 175.147 176.300 0.063 0.000 1.139 229 D CA -0.311 53.720 54.000 0.052 0.000 0.914 229 D CB 2.905 43.734 40.800 0.048 0.000 1.461 229 D HN 0.049 nan 8.370 nan 0.000 0.462 230 E N 0.195 120.430 120.200 0.059 0.000 2.331 230 E HA 0.484 4.834 4.350 0.001 0.000 0.275 230 E C -1.016 175.623 176.600 0.064 0.000 0.895 230 E CA -0.504 55.938 56.400 0.069 0.000 0.753 230 E CB 1.582 31.312 29.700 0.050 0.000 1.216 230 E HN 0.443 nan 8.360 nan 0.000 0.434 231 S N 1.788 117.544 115.700 0.093 0.000 2.721 231 S HA 0.380 4.850 4.470 0.001 0.000 0.296 231 S C 0.833 175.443 174.600 0.017 0.000 1.093 231 S CA -0.308 57.939 58.200 0.077 0.000 0.959 231 S CB 1.163 64.450 63.200 0.144 0.000 1.301 231 S HN 0.405 nan 8.310 nan 0.000 0.550 232 S N 0.645 116.308 115.700 -0.062 0.000 2.368 232 S HA -0.031 4.440 4.470 0.001 0.000 0.224 232 S C 0.983 175.289 174.600 -0.491 0.000 1.029 232 S CA 1.031 59.039 58.200 -0.321 0.000 0.988 232 S CB -0.540 62.358 63.200 -0.504 0.000 0.838 232 S HN 0.741 nan 8.310 nan 0.000 0.462 233 H N -1.589 117.532 119.070 0.086 0.000 3.058 233 H HA 0.426 4.982 4.556 0.001 0.000 0.266 233 H C -0.691 174.352 175.328 -0.476 0.000 1.135 233 H CA -0.116 55.832 56.048 -0.166 0.000 1.174 233 H CB 0.369 29.998 29.762 -0.220 0.000 1.581 233 H HN 0.271 nan 8.280 nan 0.000 0.553 234 F N -0.215 119.796 119.950 0.103 0.000 2.650 234 F HA 0.500 5.027 4.527 0.000 0.000 0.320 234 F C -0.411 175.417 175.800 0.046 0.000 1.091 234 F CA -1.290 56.754 58.000 0.073 0.000 0.962 234 F CB 2.243 41.294 39.000 0.086 0.000 1.363 234 F HN -0.289 nan 8.300 nan 0.000 0.482 235 V N 1.207 121.272 119.914 0.253 0.000 2.777 235 V HA 0.675 4.795 4.120 0.001 0.000 0.306 235 V C -1.194 174.990 176.094 0.150 0.000 1.112 235 V CA -0.485 61.906 62.300 0.151 0.000 0.917 235 V CB 2.006 33.884 31.823 0.091 0.000 1.018 235 V HN 0.881 nan 8.190 nan 0.000 0.426 236 S N 6.228 122.001 115.700 0.122 0.000 2.525 236 S HA 0.915 5.385 4.470 0.001 0.000 0.290 236 S C -0.414 174.241 174.600 0.091 0.000 1.152 236 S CA -0.041 58.228 58.200 0.115 0.000 1.072 236 S CB 1.536 64.792 63.200 0.093 0.000 1.027 236 S HN 1.969 nan 8.310 nan 0.000 0.500 237 V N -1.571 118.393 119.914 0.083 0.000 3.181 237 V HA 0.974 5.094 4.120 0.001 0.000 0.308 237 V C -0.500 175.575 176.094 -0.033 0.000 1.214 237 V CA -1.139 61.188 62.300 0.044 0.000 1.053 237 V CB 1.258 33.105 31.823 0.041 0.000 1.069 237 V HN 1.367 nan 8.190 nan 0.000 0.441 238 A N 2.935 125.744 122.820 -0.019 0.000 2.280 238 A HA 0.809 5.129 4.320 0.001 0.000 0.320 238 A C -2.373 175.130 177.584 -0.136 0.000 1.366 238 A CA -1.817 50.162 52.037 -0.097 0.000 0.938 238 A CB 0.051 19.021 19.000 -0.050 0.000 1.157 238 A HN 0.790 nan 8.150 nan 0.000 0.536 239 P HA -0.085 nan 4.420 nan 0.000 0.264 239 P C 0.615 177.856 177.300 -0.100 0.000 1.183 239 P CA 0.111 62.773 63.100 -0.730 0.000 0.763 239 P CB 0.407 31.034 31.700 -1.787 0.000 0.807 240 F N 4.374 124.398 119.950 0.123 0.000 2.087 240 F HA -0.187 4.340 4.527 0.000 0.000 0.299 240 F C 1.669 177.541 175.800 0.119 0.000 1.100 240 F CA 2.385 60.479 58.000 0.157 0.000 1.226 240 F CB -0.329 38.706 39.000 0.059 0.000 0.983 240 F HN 0.404 nan 8.300 nan 0.000 0.479 241 A N -0.185 122.738 122.820 0.171 0.000 2.827 241 A HA 0.689 5.010 4.320 0.001 0.000 0.300 241 A C 0.525 178.188 177.584 0.132 0.000 1.237 241 A CA 0.046 52.218 52.037 0.225 0.000 0.964 241 A CB -1.425 17.713 19.000 0.231 0.000 1.143 241 A HN 0.417 nan 8.150 nan 0.000 0.554 242 A N -0.138 122.724 122.820 0.070 0.000 2.587 242 A HA 0.300 4.620 4.320 0.001 0.000 0.235 242 A C 1.422 178.910 177.584 -0.159 0.000 1.044 242 A CA 1.005 52.983 52.037 -0.099 0.000 0.754 242 A CB -0.090 18.851 19.000 -0.098 0.000 0.968 242 A HN 0.495 nan 8.150 nan 0.000 0.509 243 T N 1.597 116.009 114.554 -0.236 0.000 2.812 243 T HA 0.027 4.378 4.350 0.001 0.000 0.264 243 T C 0.065 174.350 174.700 -0.691 0.000 1.042 243 T CA 1.635 63.394 62.100 -0.568 0.000 1.140 243 T CB -0.285 68.039 68.868 -0.908 0.000 0.870 243 T HN 0.586 nan 8.240 nan 0.000 0.445 244 Y N 0.910 121.133 120.300 -0.128 0.000 2.509 244 Y HA 0.423 4.973 4.550 0.000 0.000 0.341 244 Y C -2.450 173.428 175.900 -0.037 0.000 1.038 244 Y CA -3.370 54.691 58.100 -0.066 0.000 1.089 244 Y CB 0.904 39.355 38.460 -0.015 0.000 1.241 244 Y HN -0.148 nan 8.280 nan 0.000 0.468 245 P HA 0.022 nan 4.420 nan 0.000 0.267 245 P C -0.539 176.908 177.300 0.245 0.000 1.205 245 P CA 0.364 63.510 63.100 0.077 0.000 0.765 245 P CB 0.215 31.879 31.700 -0.060 0.000 0.828 246 F N -1.215 118.679 119.950 -0.093 0.000 3.043 246 F HA -0.195 4.332 4.527 0.001 0.000 0.290 246 F C 0.869 176.674 175.800 0.007 0.000 0.844 246 F CA 0.898 58.868 58.000 -0.051 0.000 1.184 246 F CB -1.917 37.051 39.000 -0.054 0.000 1.246 246 F HN 0.382 nan 8.300 nan 0.000 0.536 247 E N 1.150 121.399 120.200 0.082 0.000 2.354 247 E HA 0.564 4.914 4.350 0.001 0.000 0.269 247 E C -0.161 176.442 176.600 0.005 0.000 1.036 247 E CA -0.254 56.204 56.400 0.098 0.000 0.876 247 E CB 0.681 30.430 29.700 0.082 0.000 1.009 247 E HN 0.394 nan 8.360 nan 0.000 0.416 248 I N 4.160 124.798 120.570 0.113 0.000 2.533 248 I HA 0.306 4.476 4.170 0.001 0.000 0.290 248 I C -1.059 175.265 176.117 0.345 0.000 1.056 248 I CA -0.911 60.456 61.300 0.111 0.000 1.057 248 I CB 1.198 39.268 38.000 0.116 0.000 1.240 248 I HN 0.506 nan 8.210 nan 0.000 0.423 249 W N 6.528 127.869 121.300 0.069 0.000 2.573 249 W HA 0.577 5.238 4.660 0.001 0.000 0.326 249 W C -0.453 176.122 176.519 0.092 0.000 1.049 249 W CA -1.113 56.307 57.345 0.125 0.000 1.220 249 W CB 1.196 30.652 29.460 -0.008 0.000 1.373 249 W HN 0.159 nan 8.180 nan 0.000 0.507 250 I N 5.189 125.966 120.570 0.345 0.000 2.359 250 I HA 0.289 4.459 4.170 0.001 0.000 0.284 250 I C -0.326 175.928 176.117 0.228 0.000 1.018 250 I CA -0.642 60.791 61.300 0.221 0.000 1.173 250 I CB 0.587 38.654 38.000 0.113 0.000 1.326 250 I HN 0.078 nan 8.210 nan 0.000 0.462 251 I N 8.509 129.194 120.570 0.192 0.000 2.377 251 I HA 0.376 4.546 4.170 0.001 0.000 0.293 251 I C -2.163 174.024 176.117 0.117 0.000 0.987 251 I CA -2.133 59.205 61.300 0.063 0.000 1.185 251 I CB 1.435 39.392 38.000 -0.072 0.000 1.341 251 I HN 0.278 nan 8.210 nan 0.000 0.455 252 P HA 0.109 nan 4.420 nan 0.000 0.271 252 P C -0.265 176.937 177.300 -0.164 0.000 1.216 252 P CA -0.320 62.546 63.100 -0.391 0.000 0.776 252 P CB 1.215 32.579 31.700 -0.560 0.000 0.881 253 K N 0.558 120.804 120.400 -0.256 0.000 2.288 253 K HA 0.005 4.325 4.320 0.001 0.000 0.201 253 K C 0.205 176.778 176.600 -0.045 0.000 1.048 253 K CA 0.753 56.995 56.287 -0.075 0.000 0.956 253 K CB 0.097 32.561 32.500 -0.061 0.000 0.746 253 K HN 0.536 nan 8.250 nan 0.000 0.461 254 D N 0.596 120.908 120.400 -0.147 0.000 2.249 254 D HA 0.006 4.647 4.640 0.001 0.000 0.246 254 D C -0.582 175.552 176.300 -0.275 0.000 1.114 254 D CA -0.221 53.699 54.000 -0.134 0.000 0.854 254 D CB 1.032 41.749 40.800 -0.138 0.000 1.132 254 D HN 0.119 nan 8.370 nan 0.000 0.461 255 H N 0.997 119.881 119.070 -0.310 0.000 3.191 255 H HA 0.170 4.726 4.556 0.000 0.000 0.261 255 H C -0.670 174.341 175.328 -0.529 0.000 1.013 255 H CA 0.424 56.150 56.048 -0.536 0.000 1.457 255 H CB 0.260 29.892 29.762 -0.217 0.000 1.535 255 H HN 0.043 nan 8.280 nan 0.000 0.518 256 S N 3.151 118.226 115.700 -1.042 0.000 2.538 256 S HA 0.260 4.730 4.470 0.001 0.000 0.288 256 S C 0.633 174.854 174.600 -0.632 0.000 1.108 256 S CA -0.618 57.128 58.200 -0.757 0.000 0.971 256 S CB 1.642 64.569 63.200 -0.456 0.000 1.041 256 S HN 0.704 nan 8.310 nan 0.000 0.483 257 S N 2.447 117.777 115.700 -0.616 0.000 2.470 257 S HA 0.106 4.577 4.470 0.001 0.000 0.225 257 S C -0.133 174.456 174.600 -0.019 0.000 1.006 257 S CA 0.677 58.714 58.200 -0.271 0.000 0.934 257 S CB -0.300 62.817 63.200 -0.138 0.000 0.778 257 S HN 0.914 nan 8.310 nan 0.000 0.517 258 H N -2.293 116.789 119.070 0.021 0.000 2.806 258 H HA 0.480 5.037 4.556 0.001 0.000 0.367 258 H C 0.301 175.378 175.328 -0.419 0.000 1.136 258 H CA -1.092 54.904 56.048 -0.087 0.000 1.178 258 H CB 0.342 29.989 29.762 -0.192 0.000 1.718 258 H HN -0.066 nan 8.280 nan 0.000 0.540 259 F N 2.519 122.004 119.950 -0.775 0.000 2.126 259 F HA -0.238 4.289 4.527 0.000 0.000 0.299 259 F C 2.304 177.788 175.800 -0.525 0.000 1.096 259 F CA 1.798 58.969 58.000 -1.383 0.000 1.255 259 F CB -0.141 38.155 39.000 -1.174 0.000 0.997 259 F HN 0.821 nan 8.300 nan 0.000 0.479 260 H N -1.499 117.308 119.070 -0.438 0.000 2.567 260 H HA -0.130 4.426 4.556 0.001 0.000 0.276 260 H C 1.529 176.741 175.328 -0.194 0.000 1.016 260 H CA 1.311 57.139 56.048 -0.367 0.000 1.186 260 H CB -1.684 28.024 29.762 -0.090 0.000 1.351 260 H HN 0.541 nan 8.280 nan 0.000 0.605 261 H N 0.574 119.356 119.070 -0.481 0.000 2.539 261 H HA 0.132 4.689 4.556 0.000 0.000 0.267 261 H C 0.235 175.434 175.328 -0.216 0.000 0.982 261 H CA -0.296 55.588 56.048 -0.273 0.000 1.146 261 H CB -0.098 29.490 29.762 -0.291 0.000 1.382 261 H HN 0.329 nan 8.280 nan 0.000 0.577 262 L N 2.931 124.004 121.223 -0.249 0.000 2.416 262 L HA 0.150 4.490 4.340 0.001 0.000 0.272 262 L C -0.291 176.481 176.870 -0.165 0.000 1.161 262 L CA -0.529 54.212 54.840 -0.164 0.000 0.845 262 L CB 0.611 42.499 42.059 -0.284 0.000 1.119 262 L HN 0.222 nan 8.230 nan 0.000 0.464 263 D N 1.839 122.180 120.400 -0.098 0.000 2.440 263 D HA 0.180 4.820 4.640 0.001 0.000 0.258 263 D C 0.303 176.589 176.300 -0.024 0.000 1.092 263 D CA -0.552 53.394 54.000 -0.088 0.000 1.016 263 D CB 0.596 41.330 40.800 -0.109 0.000 1.141 263 D HN 0.513 nan 8.370 nan 0.000 0.552 264 D N -0.335 120.053 120.400 -0.019 0.000 2.149 264 D HA -0.120 4.521 4.640 0.001 0.000 0.198 264 D C 2.058 178.388 176.300 0.049 0.000 0.990 264 D CA 1.024 55.032 54.000 0.014 0.000 0.839 264 D CB 0.025 40.828 40.800 0.004 0.000 0.948 264 D HN 0.209 nan 8.370 nan 0.000 0.460 265 V N 1.281 121.222 119.914 0.045 0.000 2.295 265 V HA -0.232 3.888 4.120 0.001 0.000 0.246 265 V C 2.314 178.511 176.094 0.171 0.000 1.049 265 V CA 1.605 63.959 62.300 0.091 0.000 1.024 265 V CB -0.397 31.470 31.823 0.072 0.000 0.648 265 V HN 0.136 nan 8.190 nan 0.000 0.447 266 K N 0.444 120.936 120.400 0.153 0.000 2.211 266 K HA -0.009 4.312 4.320 0.001 0.000 0.203 266 K C 2.255 179.077 176.600 0.370 0.000 1.050 266 K CA 1.228 57.717 56.287 0.336 0.000 0.945 266 K CB -0.368 32.282 32.500 0.250 0.000 0.732 266 K HN 0.468 nan 8.250 nan 0.000 0.451 267 A N 0.887 123.834 122.820 0.212 0.000 1.930 267 A HA -0.095 4.226 4.320 0.001 0.000 0.217 267 A C 2.276 179.934 177.584 0.122 0.000 1.175 267 A CA 1.225 53.359 52.037 0.161 0.000 0.627 267 A CB -0.372 18.688 19.000 0.101 0.000 0.815 267 A HN 0.070 nan 8.150 nan 0.000 0.443 268 V N 0.129 120.117 119.914 0.123 0.000 2.649 268 V HA -0.155 3.965 4.120 0.001 0.000 0.248 268 V C 2.215 178.375 176.094 0.109 0.000 1.054 268 V CA 2.132 64.489 62.300 0.095 0.000 1.073 268 V CB -0.453 31.420 31.823 0.084 0.000 0.699 268 V HN 0.717 nan 8.190 nan 0.000 0.463 269 D N -0.046 120.463 120.400 0.182 0.000 2.149 269 D HA -0.160 4.480 4.640 0.001 0.000 0.201 269 D C 1.919 178.300 176.300 0.135 0.000 0.972 269 D CA 0.984 55.110 54.000 0.209 0.000 0.835 269 D CB 0.014 41.036 40.800 0.370 0.000 0.966 269 D HN 0.296 nan 8.370 nan 0.000 0.476 270 L N -0.082 121.160 121.223 0.033 0.000 2.109 270 L HA 0.227 4.567 4.340 0.001 0.000 0.207 270 L C 2.235 179.012 176.870 -0.155 0.000 1.086 270 L CA 1.948 56.562 54.840 -0.376 0.000 0.760 270 L CB -0.958 40.711 42.059 -0.651 0.000 0.910 270 L HN 0.132 nan 8.230 nan 0.000 0.437 271 G N -0.847 107.932 108.800 -0.035 0.000 2.450 271 G HA2 -0.237 3.724 3.960 0.001 0.000 0.220 271 G HA3 -0.237 3.724 3.960 0.001 0.000 0.220 271 G C 1.472 176.368 174.900 -0.006 0.000 1.130 271 G CA 0.637 45.733 45.100 -0.007 0.000 0.760 271 G HN 0.585 nan 8.290 nan 0.000 0.557 272 G N 0.528 109.332 108.800 0.008 0.000 2.394 272 G HA2 -0.054 3.906 3.960 0.001 0.000 0.215 272 G HA3 -0.054 3.906 3.960 0.001 0.000 0.215 272 G C 1.691 176.595 174.900 0.006 0.000 1.165 272 G CA 0.861 45.971 45.100 0.016 0.000 0.784 272 G HN 0.364 nan 8.290 nan 0.000 0.535 273 L N 0.191 121.410 121.223 -0.006 0.000 2.093 273 L HA 0.126 4.467 4.340 0.001 0.000 0.208 273 L C 2.514 179.369 176.870 -0.026 0.000 1.085 273 L CA 1.276 56.114 54.840 -0.004 0.000 0.755 273 L CB -0.511 41.550 42.059 0.003 0.000 0.904 273 L HN 0.203 nan 8.230 nan 0.000 0.435 274 L N -0.136 121.049 121.223 -0.064 0.000 2.017 274 L HA -0.220 4.121 4.340 0.001 0.000 0.208 274 L C 2.554 179.400 176.870 -0.040 0.000 1.073 274 L CA 2.095 56.889 54.840 -0.077 0.000 0.745 274 L CB -0.894 41.092 42.059 -0.122 0.000 0.894 274 L HN 0.363 nan 8.230 nan 0.000 0.432 275 K N -0.834 119.556 120.400 -0.017 0.000 2.063 275 K HA -0.228 4.092 4.320 0.001 0.000 0.208 275 K C 2.192 178.789 176.600 -0.004 0.000 1.048 275 K CA 1.894 58.181 56.287 0.000 0.000 0.928 275 K CB -0.354 32.154 32.500 0.012 0.000 0.713 275 K HN 0.336 nan 8.250 nan 0.000 0.442 276 L N 1.054 122.277 121.223 0.000 0.000 2.046 276 L HA -0.164 4.177 4.340 0.001 0.000 0.208 276 L C 2.191 179.063 176.870 0.003 0.000 1.077 276 L CA 1.634 56.478 54.840 0.007 0.000 0.747 276 L CB -0.302 41.767 42.059 0.016 0.000 0.896 276 L HN 0.265 nan 8.230 nan 0.000 0.432 277 M N -1.326 118.272 119.600 -0.003 0.000 2.254 277 M HA -0.106 4.374 4.480 0.001 0.000 0.265 277 M C 2.275 178.554 176.300 -0.036 0.000 1.066 277 M CA 1.424 56.723 55.300 -0.002 0.000 1.123 277 M CB -0.944 31.662 32.600 0.009 0.000 1.388 277 M HN 0.300 nan 8.290 nan 0.000 0.425 278 L N -0.534 120.646 121.223 -0.071 0.000 2.109 278 L HA -0.198 4.143 4.340 0.001 0.000 0.207 278 L C 2.480 179.287 176.870 -0.105 0.000 1.086 278 L CA 1.043 55.789 54.840 -0.156 0.000 0.760 278 L CB -0.570 41.391 42.059 -0.164 0.000 0.910 278 L HN 0.371 nan 8.230 nan 0.000 0.437 279 Q N -0.046 119.727 119.800 -0.045 0.000 2.123 279 Q HA -0.174 4.166 4.340 0.001 0.000 0.199 279 Q C 2.158 178.153 176.000 -0.007 0.000 0.966 279 Q CA 1.133 56.925 55.803 -0.019 0.000 0.845 279 Q CB 0.035 28.771 28.738 -0.002 0.000 0.907 279 Q HN 0.426 nan 8.270 nan 0.000 0.439 280 K N 0.521 120.922 120.400 0.002 0.000 2.097 280 K HA -0.069 4.252 4.320 0.001 0.000 0.205 280 K C 2.024 178.642 176.600 0.030 0.000 1.050 280 K CA 0.861 57.162 56.287 0.024 0.000 0.938 280 K CB 0.005 32.528 32.500 0.038 0.000 0.718 280 K HN 0.180 nan 8.250 nan 0.000 0.442 281 I N 0.970 121.546 120.570 0.011 0.000 2.179 281 I HA -0.281 3.889 4.170 0.001 0.000 0.242 281 I C 2.476 178.585 176.117 -0.013 0.000 1.088 281 I CA 1.109 62.416 61.300 0.012 0.000 1.357 281 I CB -0.359 37.622 38.000 -0.032 0.000 1.051 281 I HN 0.141 nan 8.210 nan 0.000 0.409 282 A N 0.655 123.455 122.820 -0.034 0.000 1.940 282 A HA -0.282 4.038 4.320 0.001 0.000 0.219 282 A C 2.381 179.965 177.584 0.000 0.000 1.176 282 A CA 2.119 54.147 52.037 -0.015 0.000 0.631 282 A CB -0.523 18.469 19.000 -0.014 0.000 0.814 282 A HN 0.418 nan 8.150 nan 0.000 0.446 283 K N -1.044 119.359 120.400 0.005 0.000 1.995 283 K HA -0.189 4.131 4.320 0.001 0.000 0.207 283 K C 2.300 178.906 176.600 0.011 0.000 1.041 283 K CA 1.568 57.862 56.287 0.011 0.000 0.942 283 K CB -0.294 32.217 32.500 0.018 0.000 0.731 283 K HN 0.315 nan 8.250 nan 0.000 0.439 284 Q N 0.481 120.293 119.800 0.020 0.000 2.181 284 Q HA -0.094 4.247 4.340 0.001 0.000 0.205 284 Q C 1.287 177.265 176.000 -0.037 0.000 0.980 284 Q CA 1.479 57.293 55.803 0.019 0.000 0.862 284 Q CB 0.073 28.855 28.738 0.075 0.000 0.905 284 Q HN 0.340 nan 8.270 nan 0.000 0.429 285 L N 0.405 121.595 121.223 -0.055 0.000 2.728 285 L HA 0.232 4.572 4.340 0.001 0.000 0.238 285 L C -0.562 176.285 176.870 -0.038 0.000 1.143 285 L CA 0.194 54.978 54.840 -0.093 0.000 0.937 285 L CB -0.141 41.837 42.059 -0.135 0.000 1.225 285 L HN 0.162 nan 8.230 nan 0.000 0.507 286 N N 0.985 119.675 118.700 -0.016 0.000 2.771 286 N HA -0.201 4.539 4.740 0.001 0.000 0.249 286 N C -0.710 174.807 175.510 0.012 0.000 1.069 286 N CA 0.843 53.892 53.050 -0.001 0.000 0.688 286 N CB -1.613 36.872 38.487 -0.004 0.000 0.928 286 N HN 0.353 nan 8.380 nan 0.000 0.551 287 D N -3.448 116.963 120.400 0.018 0.000 2.740 287 D HA -0.158 4.482 4.640 0.001 0.000 0.231 287 D C -2.031 174.306 176.300 0.061 0.000 1.194 287 D CA 0.576 54.600 54.000 0.040 0.000 0.673 287 D CB -0.717 40.108 40.800 0.041 0.000 0.995 287 D HN 0.355 nan 8.370 nan 0.000 0.411 288 P HA 0.322 nan 4.420 nan 0.000 0.276 288 P C -2.342 175.048 177.300 0.149 0.000 1.252 288 P CA -1.212 61.937 63.100 0.082 0.000 0.802 288 P CB 0.365 32.103 31.700 0.064 0.000 1.035 289 P HA 0.214 nan 4.420 nan 0.000 0.273 289 P C -1.157 176.267 177.300 0.207 0.000 1.250 289 P CA 0.159 63.327 63.100 0.114 0.000 0.793 289 P CB 0.157 31.879 31.700 0.036 0.000 1.011 290 Y N -2.315 117.989 120.300 0.007 0.000 2.713 290 Y HA 0.643 5.194 4.550 0.001 0.000 0.335 290 Y C -1.742 174.157 175.900 -0.003 0.000 1.222 290 Y CA -1.211 56.898 58.100 0.014 0.000 1.061 290 Y CB 0.862 39.356 38.460 0.056 0.000 1.314 290 Y HN 0.261 nan 8.280 nan 0.000 0.453 291 N N 0.367 119.128 118.700 0.102 0.000 2.235 291 N HA 0.566 5.306 4.740 0.001 0.000 0.293 291 N C -2.182 173.484 175.510 0.260 0.000 1.083 291 N CA -0.806 52.244 53.050 -0.000 0.000 0.801 291 N CB 2.466 40.928 38.487 -0.042 0.000 1.559 291 N HN 0.718 nan 8.380 nan 0.000 0.472 292 Y N -0.075 120.313 120.300 0.145 0.000 2.492 292 Y HA 0.781 5.331 4.550 0.001 0.000 0.346 292 Y C -1.692 174.250 175.900 0.070 0.000 0.997 292 Y CA -1.407 56.788 58.100 0.159 0.000 1.025 292 Y CB 1.232 39.825 38.460 0.222 0.000 1.263 292 Y HN 0.266 nan 8.280 nan 0.000 0.454 293 M N 4.364 124.151 119.600 0.312 0.000 2.446 293 M HA 0.536 5.017 4.480 0.001 0.000 0.294 293 M C -1.592 174.624 176.300 -0.141 0.000 1.158 293 M CA -0.987 54.347 55.300 0.058 0.000 0.899 293 M CB 2.079 34.605 32.600 -0.124 0.000 1.687 293 M HN 0.772 nan 8.290 nan 0.000 0.455 294 I N 3.439 123.864 120.570 -0.242 0.000 2.325 294 I HA 0.215 4.385 4.170 0.001 0.000 0.291 294 I C 0.007 175.895 176.117 -0.382 0.000 1.019 294 I CA -0.311 60.808 61.300 -0.302 0.000 1.302 294 I CB 0.468 38.165 38.000 -0.504 0.000 1.401 294 I HN 0.496 nan 8.210 nan 0.000 0.485 295 H N 4.992 123.901 119.070 -0.269 0.000 2.641 295 H HA 0.279 4.835 4.556 0.001 0.000 0.295 295 H C 0.055 175.418 175.328 0.059 0.000 1.070 295 H CA -0.041 55.865 56.048 -0.236 0.000 1.257 295 H CB 1.479 30.732 29.762 -0.848 0.000 1.393 295 H HN 0.524 nan 8.280 nan 0.000 0.464 296 T N 1.342 116.066 114.554 0.282 0.000 2.804 296 T HA 0.356 4.706 4.350 0.001 0.000 0.272 296 T C 0.157 175.104 174.700 0.412 0.000 0.986 296 T CA -0.628 61.663 62.100 0.319 0.000 0.999 296 T CB 0.999 69.941 68.868 0.124 0.000 1.307 296 T HN 0.600 nan 8.240 nan 0.000 0.586 297 S N 1.199 117.106 115.700 0.345 0.000 2.672 297 S HA 0.676 5.146 4.470 0.001 0.000 0.276 297 S C -2.742 172.062 174.600 0.339 0.000 1.207 297 S CA -1.130 57.273 58.200 0.337 0.000 1.002 297 S CB 0.722 64.083 63.200 0.268 0.000 0.998 297 S HN 0.480 nan 8.310 nan 0.000 0.542 298 P HA 0.124 nan 4.420 nan 0.000 0.271 298 P C 0.941 178.337 177.300 0.159 0.000 1.233 298 P CA -0.611 62.682 63.100 0.322 0.000 0.789 298 P CB 0.331 32.168 31.700 0.229 0.000 0.951 299 L N 0.943 122.228 121.223 0.103 0.000 2.083 299 L HA -0.120 4.221 4.340 0.001 0.000 0.209 299 L C 1.263 178.158 176.870 0.042 0.000 1.083 299 L CA 2.122 56.985 54.840 0.038 0.000 0.752 299 L CB -1.211 40.863 42.059 0.025 0.000 0.899 299 L HN 0.462 nan 8.230 nan 0.000 0.433 300 K N -0.264 120.175 120.400 0.065 0.000 2.684 300 K HA 0.143 4.464 4.320 0.001 0.000 0.215 300 K C 0.203 176.837 176.600 0.056 0.000 1.073 300 K CA -0.293 56.025 56.287 0.052 0.000 1.197 300 K CB 0.464 32.997 32.500 0.055 0.000 0.955 300 K HN -0.034 nan 8.250 nan 0.000 0.473 301 V N 2.331 122.285 119.914 0.066 0.000 2.694 301 V HA -0.044 4.077 4.120 0.001 0.000 0.306 301 V C 0.456 176.569 176.094 0.032 0.000 1.054 301 V CA 0.303 62.639 62.300 0.061 0.000 1.161 301 V CB 0.753 32.627 31.823 0.086 0.000 0.916 301 V HN 0.552 nan 8.190 nan 0.000 0.490 302 T N 2.113 116.675 114.554 0.014 0.000 2.918 302 T HA 0.308 4.658 4.350 0.001 0.000 0.283 302 T C 0.987 175.670 174.700 -0.029 0.000 1.001 302 T CA 0.271 62.372 62.100 0.002 0.000 1.041 302 T CB 1.285 70.160 68.868 0.012 0.000 1.028 302 T HN 0.877 nan 8.240 nan 0.000 0.511 303 E N 0.893 121.083 120.200 -0.017 0.000 2.085 303 E HA -0.200 4.150 4.350 0.001 0.000 0.194 303 E C 2.074 178.633 176.600 -0.068 0.000 0.994 303 E CA 1.506 57.889 56.400 -0.029 0.000 0.801 303 E CB -0.402 29.294 29.700 -0.007 0.000 0.743 303 E HN 0.706 nan 8.360 nan 0.000 0.453 304 S N -0.437 115.234 115.700 -0.048 0.000 2.419 304 S HA -0.188 4.282 4.470 0.001 0.000 0.235 304 S C 1.820 176.314 174.600 -0.176 0.000 1.019 304 S CA 1.506 59.678 58.200 -0.045 0.000 0.982 304 S CB -0.116 63.101 63.200 0.028 0.000 0.789 304 S HN 0.381 nan 8.310 nan 0.000 0.490 305 Q N -0.362 119.273 119.800 -0.275 0.000 2.354 305 Q HA 0.125 4.465 4.340 0.001 0.000 0.203 305 Q C 1.883 177.385 176.000 -0.830 0.000 0.933 305 Q CA 0.308 55.693 55.803 -0.696 0.000 0.901 305 Q CB -0.134 28.412 28.738 -0.321 0.000 1.007 305 Q HN 0.347 nan 8.270 nan 0.000 0.495 306 L N 1.245 122.236 121.223 -0.386 0.000 2.064 306 L HA -0.200 4.140 4.340 0.001 0.000 0.216 306 L C -0.778 175.998 176.870 -0.156 0.000 1.077 306 L CA 2.153 56.867 54.840 -0.209 0.000 0.766 306 L CB -1.400 40.604 42.059 -0.092 0.000 0.890 306 L HN 0.145 nan 8.230 nan 0.000 0.435 307 P HA -0.167 nan 4.420 nan 0.000 0.220 307 P C 0.575 177.728 177.300 -0.245 0.000 1.148 307 P CA 1.405 64.275 63.100 -0.383 0.000 0.803 307 P CB -0.083 31.269 31.700 -0.581 0.000 0.782 308 Y N -4.505 115.661 120.300 -0.224 0.000 2.584 308 Y HA 0.499 5.049 4.550 0.000 0.000 0.254 308 Y C -0.205 175.780 175.900 0.143 0.000 1.177 308 Y CA -0.654 57.447 58.100 0.003 0.000 1.216 308 Y CB -0.848 37.578 38.460 -0.056 0.000 1.172 308 Y HN -0.356 nan 8.280 nan 0.000 0.529 309 T N 1.870 116.464 114.554 0.067 0.000 2.770 309 T HA 0.245 4.596 4.350 0.001 0.000 0.297 309 T C -1.549 173.183 174.700 0.053 0.000 0.997 309 T CA -0.279 61.872 62.100 0.085 0.000 0.949 309 T CB 0.221 69.074 68.868 -0.024 0.000 0.941 309 T HN 0.552 nan 8.240 nan 0.000 0.457 310 H N 3.266 122.345 119.070 0.015 0.000 2.924 310 H HA 0.395 4.951 4.556 0.000 0.000 0.333 310 H C -0.349 175.045 175.328 0.110 0.000 0.979 310 H CA -1.208 54.781 56.048 -0.098 0.000 1.326 310 H CB 0.914 30.622 29.762 -0.090 0.000 1.600 310 H HN 0.722 nan 8.280 nan 0.000 0.520 311 W N 6.606 128.099 121.300 0.323 0.000 2.093 311 W HA 0.393 5.054 4.660 0.001 0.000 0.352 311 W C -1.667 175.162 176.519 0.517 0.000 1.294 311 W CA -0.611 56.948 57.345 0.356 0.000 1.290 311 W CB -0.008 29.589 29.460 0.230 0.000 1.149 311 W HN 0.498 nan 8.180 nan 0.000 0.606 312 F N 0.441 120.623 119.950 0.386 0.000 2.773 312 F HA 0.672 5.199 4.527 0.001 0.000 0.314 312 F C -2.378 173.627 175.800 0.342 0.000 1.160 312 F CA -2.029 56.010 58.000 0.064 0.000 0.920 312 F CB 0.756 39.620 39.000 -0.226 0.000 1.323 312 F HN 0.410 nan 8.300 nan 0.000 0.457 313 L N 2.411 123.796 121.223 0.270 0.000 2.313 313 L HA 0.533 4.873 4.340 0.001 0.000 0.283 313 L C -0.888 176.117 176.870 0.225 0.000 1.013 313 L CA -0.498 54.438 54.840 0.159 0.000 0.816 313 L CB 1.626 43.770 42.059 0.140 0.000 1.236 313 L HN 0.899 nan 8.230 nan 0.000 0.419 314 Q N 5.470 125.400 119.800 0.216 0.000 2.290 314 Q HA 0.512 4.852 4.340 0.001 0.000 0.259 314 Q C -1.510 174.723 176.000 0.387 0.000 0.941 314 Q CA -0.583 55.476 55.803 0.426 0.000 0.912 314 Q CB 1.554 30.575 28.738 0.472 0.000 1.244 314 Q HN 0.697 nan 8.270 nan 0.000 0.441 315 I N 4.133 124.939 120.570 0.394 0.000 2.389 315 I HA 0.348 4.518 4.170 0.001 0.000 0.288 315 I C -0.942 175.345 176.117 0.282 0.000 0.999 315 I CA -0.982 60.516 61.300 0.329 0.000 1.129 315 I CB 1.960 40.099 38.000 0.231 0.000 1.288 315 I HN 0.365 nan 8.210 nan 0.000 0.444 316 V N 8.133 128.192 119.914 0.241 0.000 2.380 316 V HA 0.353 4.473 4.120 0.001 0.000 0.286 316 V C -2.261 173.904 176.094 0.118 0.000 1.015 316 V CA -1.581 60.789 62.300 0.117 0.000 0.834 316 V CB 1.646 33.399 31.823 -0.117 0.000 1.009 316 V HN 0.561 nan 8.190 nan 0.000 0.428 317 P HA 0.180 nan 4.420 nan 0.000 0.281 317 P C -0.742 176.606 177.300 0.080 0.000 1.252 317 P CA -0.398 62.787 63.100 0.141 0.000 0.778 317 P CB 1.110 32.883 31.700 0.120 0.000 0.895 318 Q N 3.378 123.223 119.800 0.074 0.000 2.324 318 Q HA 0.176 4.517 4.340 0.001 0.000 0.257 318 Q C -0.008 176.033 176.000 0.069 0.000 1.080 318 Q CA 0.016 55.844 55.803 0.042 0.000 0.907 318 Q CB -0.017 28.738 28.738 0.029 0.000 1.274 318 Q HN 0.525 nan 8.270 nan 0.000 0.434 319 L N 1.951 123.232 121.223 0.095 0.000 2.840 319 L HA 0.348 4.688 4.340 0.001 0.000 0.249 319 L C 0.284 177.242 176.870 0.146 0.000 1.119 319 L CA -0.143 54.773 54.840 0.127 0.000 0.930 319 L CB 1.160 43.327 42.059 0.179 0.000 1.295 319 L HN 0.466 nan 8.230 nan 0.000 0.534 320 S N -1.047 114.740 115.700 0.146 0.000 2.567 320 S HA 0.698 5.169 4.470 0.001 0.000 0.270 320 S C -0.679 174.010 174.600 0.148 0.000 1.152 320 S CA -0.124 58.164 58.200 0.148 0.000 0.835 320 S CB 1.636 64.950 63.200 0.190 0.000 1.115 320 S HN 0.118 nan 8.310 nan 0.000 0.459 321 G N 0.503 109.379 108.800 0.126 0.000 2.613 321 G HA2 0.747 4.707 3.960 0.001 0.000 0.303 321 G HA3 0.747 4.707 3.960 0.001 0.000 0.303 321 G C -0.087 174.899 174.900 0.144 0.000 1.312 321 G CA -0.158 45.018 45.100 0.127 0.000 1.036 321 G HN 1.494 nan 8.290 nan 0.000 0.513 322 V N -2.778 117.212 119.914 0.126 0.000 3.096 322 V HA 1.027 5.147 4.120 0.001 0.000 0.319 322 V C 0.476 176.604 176.094 0.057 0.000 1.103 322 V CA 0.006 62.365 62.300 0.098 0.000 1.016 322 V CB 1.317 33.191 31.823 0.084 0.000 1.090 322 V HN 1.265 nan 8.190 nan 0.000 0.449 323 G N -0.269 108.555 108.800 0.041 0.000 3.176 323 G HA2 0.553 4.513 3.960 0.001 0.000 0.272 323 G HA3 0.553 4.513 3.960 0.001 0.000 0.272 323 G C 0.671 175.583 174.900 0.020 0.000 1.349 323 G CA -0.242 44.882 45.100 0.039 0.000 0.953 323 G HN 1.275 nan 8.290 nan 0.000 0.559 324 G N -0.531 108.289 108.800 0.034 0.000 2.450 324 G HA2 -0.157 3.804 3.960 0.001 0.000 0.220 324 G HA3 -0.157 3.804 3.960 0.001 0.000 0.220 324 G C 1.495 176.408 174.900 0.021 0.000 1.130 324 G CA 1.419 46.531 45.100 0.020 0.000 0.760 324 G HN 0.354 nan 8.290 nan 0.000 0.557 325 F N 1.850 121.759 119.950 -0.069 0.000 2.075 325 F HA -0.032 4.495 4.527 0.000 0.000 0.297 325 F C 2.557 178.276 175.800 -0.134 0.000 1.113 325 F CA 1.952 59.901 58.000 -0.085 0.000 1.218 325 F CB -0.301 38.651 39.000 -0.080 0.000 0.984 325 F HN 0.208 nan 8.300 nan 0.000 0.472 326 E N 0.754 120.763 120.200 -0.319 0.000 2.031 326 E HA -0.177 4.173 4.350 0.001 0.000 0.193 326 E C 2.311 178.641 176.600 -0.449 0.000 0.994 326 E CA 2.005 58.070 56.400 -0.557 0.000 0.800 326 E CB -0.531 28.867 29.700 -0.503 0.000 0.752 326 E HN 0.489 nan 8.360 nan 0.000 0.447 327 I N 0.500 120.918 120.570 -0.252 0.000 2.208 327 I HA -0.229 3.941 4.170 0.001 0.000 0.245 327 I C 2.355 178.369 176.117 -0.171 0.000 1.097 327 I CA 1.397 62.599 61.300 -0.165 0.000 1.363 327 I CB -0.595 37.354 38.000 -0.085 0.000 1.051 327 I HN 0.206 nan 8.210 nan 0.000 0.413 328 G N 0.155 108.840 108.800 -0.193 0.000 2.403 328 G HA2 -0.216 3.744 3.960 0.001 0.000 0.216 328 G HA3 -0.216 3.744 3.960 0.001 0.000 0.216 328 G C 1.731 176.502 174.900 -0.215 0.000 1.154 328 G CA 1.374 46.374 45.100 -0.167 0.000 0.784 328 G HN 0.466 nan 8.290 nan 0.000 0.538 329 T N -3.724 110.604 114.554 -0.377 0.000 3.039 329 T HA 0.376 4.727 4.350 0.001 0.000 0.250 329 T C 1.987 176.525 174.700 -0.269 0.000 1.052 329 T CA 1.061 62.947 62.100 -0.355 0.000 1.125 329 T CB 0.188 68.707 68.868 -0.583 0.000 0.908 329 T HN 1.366 nan 8.240 nan 0.000 0.473 330 G N 0.562 109.165 108.800 -0.328 0.000 2.176 330 G HA2 -0.250 3.710 3.960 0.001 0.000 0.253 330 G HA3 -0.250 3.710 3.960 0.001 0.000 0.253 330 G C 0.279 175.078 174.900 -0.168 0.000 0.979 330 G CA -0.024 44.961 45.100 -0.192 0.000 0.641 330 G HN 0.954 nan 8.290 nan 0.000 0.530 331 C N 0.933 120.035 119.300 -0.331 0.000 2.341 331 C HA 0.858 5.318 4.460 0.001 0.000 0.338 331 C C 0.450 175.280 174.990 -0.266 0.000 1.257 331 C CA -1.102 57.823 59.018 -0.155 0.000 1.883 331 C CB -0.203 27.480 27.740 -0.095 0.000 2.334 331 C HN 0.308 nan 8.230 nan 0.000 0.524 332 Y N 3.703 123.962 120.300 -0.068 0.000 2.534 332 Y HA 0.667 5.218 4.550 0.001 0.000 0.329 332 Y C 0.455 176.330 175.900 -0.042 0.000 1.154 332 Y CA -0.800 57.257 58.100 -0.072 0.000 1.192 332 Y CB 1.105 39.423 38.460 -0.237 0.000 1.275 332 Y HN 0.452 nan 8.280 nan 0.000 0.491 333 I N 2.304 122.941 120.570 0.112 0.000 2.382 333 I HA 0.203 4.373 4.170 0.001 0.000 0.285 333 I C -0.775 175.275 176.117 -0.112 0.000 1.007 333 I CA -0.644 60.643 61.300 -0.021 0.000 1.142 333 I CB 0.974 38.982 38.000 0.014 0.000 1.289 333 I HN 0.521 nan 8.210 nan 0.000 0.453 334 N N 8.938 127.428 118.700 -0.350 0.000 2.425 334 N HA 0.337 5.077 4.740 0.001 0.000 0.268 334 N C -1.854 173.515 175.510 -0.234 0.000 0.991 334 N CA -2.160 50.659 53.050 -0.385 0.000 0.931 334 N CB 2.118 40.090 38.487 -0.859 0.000 1.130 334 N HN 0.286 nan 8.380 nan 0.000 0.493 335 P HA 0.014 nan 4.420 nan 0.000 0.236 335 P C -0.318 176.992 177.300 0.016 0.000 1.177 335 P CA 0.420 63.552 63.100 0.055 0.000 0.773 335 P CB 0.696 32.577 31.700 0.302 0.000 0.878 336 V N 0.682 120.547 119.914 -0.082 0.000 2.483 336 V HA 0.308 4.428 4.120 0.001 0.000 0.297 336 V C 0.118 176.198 176.094 -0.024 0.000 1.027 336 V CA -0.911 61.344 62.300 -0.075 0.000 0.855 336 V CB 1.227 32.926 31.823 -0.207 0.000 0.995 336 V HN -0.161 nan 8.190 nan 0.000 0.424 337 F N 6.187 126.098 119.950 -0.066 0.000 2.496 337 F HA 0.225 4.753 4.527 0.001 0.000 0.344 337 F C -0.616 174.952 175.800 -0.386 0.000 1.155 337 F CA -1.022 56.760 58.000 -0.363 0.000 1.302 337 F CB 0.734 39.472 39.000 -0.438 0.000 1.159 337 F HN 0.356 nan 8.300 nan 0.000 0.595 338 P HA -0.113 nan 4.420 nan 0.000 0.222 338 P C 0.758 177.758 177.300 -0.500 0.000 1.153 338 P CA 1.304 64.241 63.100 -0.271 0.000 0.798 338 P CB 0.211 31.885 31.700 -0.043 0.000 0.796 339 E N 0.645 120.332 120.200 -0.855 0.000 2.058 339 E HA -0.180 4.170 4.350 0.001 0.000 0.194 339 E C 1.864 178.177 176.600 -0.478 0.000 0.997 339 E CA 1.572 57.352 56.400 -1.033 0.000 0.801 339 E CB -0.791 28.362 29.700 -0.912 0.000 0.746 339 E HN 0.306 nan 8.360 nan 0.000 0.450 340 D N -0.144 120.061 120.400 -0.325 0.000 2.149 340 D HA -0.087 4.554 4.640 0.001 0.000 0.201 340 D C 2.052 178.208 176.300 -0.241 0.000 0.972 340 D CA 0.768 54.650 54.000 -0.196 0.000 0.835 340 D CB -0.201 40.548 40.800 -0.084 0.000 0.966 340 D HN 0.040 nan 8.370 nan 0.000 0.476 341 V N 1.820 121.495 119.914 -0.398 0.000 2.343 341 V HA -0.248 3.873 4.120 0.001 0.000 0.247 341 V C 2.606 178.491 176.094 -0.348 0.000 1.051 341 V CA 1.784 63.691 62.300 -0.655 0.000 1.036 341 V CB -0.786 30.525 31.823 -0.853 0.000 0.654 341 V HN 0.168 nan 8.190 nan 0.000 0.451 342 A N -0.033 122.642 122.820 -0.242 0.000 1.858 342 A HA -0.252 4.069 4.320 0.001 0.000 0.216 342 A C 2.296 179.839 177.584 -0.069 0.000 1.190 342 A CA 2.092 54.065 52.037 -0.106 0.000 0.617 342 A CB -0.456 18.522 19.000 -0.037 0.000 0.827 342 A HN 0.547 nan 8.150 nan 0.000 0.443 343 K N -0.474 119.872 120.400 -0.089 0.000 2.097 343 K HA -0.059 4.262 4.320 0.001 0.000 0.206 343 K C 1.830 178.424 176.600 -0.009 0.000 1.049 343 K CA 1.390 57.651 56.287 -0.043 0.000 0.933 343 K CB -0.335 32.131 32.500 -0.055 0.000 0.717 343 K HN 0.316 nan 8.250 nan 0.000 0.442 344 V N 1.248 121.160 119.914 -0.004 0.000 2.358 344 V HA -0.215 3.906 4.120 0.001 0.000 0.246 344 V C 2.191 178.333 176.094 0.080 0.000 1.047 344 V CA 1.377 63.717 62.300 0.066 0.000 1.035 344 V CB -0.319 31.600 31.823 0.159 0.000 0.658 344 V HN 0.336 nan 8.190 nan 0.000 0.452 345 M N -0.554 119.078 119.600 0.053 0.000 2.319 345 M HA -0.034 4.446 4.480 0.001 0.000 0.265 345 M C 2.200 178.527 176.300 0.045 0.000 1.068 345 M CA 1.373 56.713 55.300 0.065 0.000 1.118 345 M CB -1.174 31.451 32.600 0.041 0.000 1.395 345 M HN 0.286 nan 8.290 nan 0.000 0.435 346 R N 0.129 120.647 120.500 0.030 0.000 2.119 346 R HA -0.059 4.282 4.340 0.001 0.000 0.222 346 R C 1.675 177.993 176.300 0.030 0.000 1.088 346 R CA 0.863 56.980 56.100 0.029 0.000 0.984 346 R CB -0.016 30.298 30.300 0.023 0.000 0.884 346 R HN 0.520 nan 8.270 nan 0.000 0.447 347 E N 0.411 120.631 120.200 0.033 0.000 2.442 347 E HA 0.010 4.360 4.350 0.001 0.000 0.195 347 E C 0.265 176.888 176.600 0.038 0.000 1.030 347 E CA -0.093 56.326 56.400 0.032 0.000 0.869 347 E CB 0.559 30.278 29.700 0.032 0.000 0.857 347 E HN -0.028 nan 8.360 nan 0.000 0.505 348 V N 1.905 121.847 119.914 0.046 0.000 2.740 348 V HA 0.073 4.193 4.120 0.001 0.000 0.303 348 V C -0.166 175.949 176.094 0.036 0.000 1.054 348 V CA 0.018 62.346 62.300 0.046 0.000 1.106 348 V CB 1.244 33.102 31.823 0.059 0.000 0.957 348 V HN 0.206 nan 8.190 nan 0.000 0.486 349 S N 7.085 122.804 115.700 0.031 0.000 2.526 349 S HA 0.763 5.233 4.470 0.001 0.000 0.293 349 S C -0.857 173.756 174.600 0.023 0.000 1.092 349 S CA -0.917 57.298 58.200 0.025 0.000 0.980 349 S CB 1.645 64.858 63.200 0.022 0.000 1.048 349 S HN 0.681 nan 8.310 nan 0.000 0.483 350 L N 0.000 121.235 121.223 0.021 0.000 2.949 350 L HA 0.000 4.340 4.340 0.001 0.000 0.249 350 L CA 0.000 54.851 54.840 0.018 0.000 0.813 350 L CB 0.000 42.069 42.059 0.018 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502