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 3e61_1_B DATA FIRST_RESID 61 DATA SEQUENCE LIGLLLPDMS NPFFTLIARG VEDVALAHGY QVLIGNSDND IKKAQGYLAT DATA SEQUENCE FVSHNCTGMI STAFNENIIE NTLTDHHIPF VFIDXXXXXX NGISTNHFKG DATA SEQUENCE GQLQAEVVRK GKGKNVLIVH ENLLIDAFHQ RVQGIKYILD QQRIDYKMLE DATA SEQUENCE ATLLDNDKKF IDLIKELSID SIICSNDLLA INVLGIVQRY HFKVPAEIQI DATA SEQUENCE IGYDNIPFSE MTYPQITTID QSAYHLGEIA VSQLLGXXXX XXXXXXXXXA DATA SEQUENCE LTVKHRGSTR 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 61 L HA 0.000 nan 4.340 nan 0.000 0.249 61 L C 0.000 176.894 176.870 0.041 0.000 1.165 61 L CA 0.000 54.904 54.840 0.108 0.000 0.813 61 L CB 0.000 42.093 42.059 0.056 0.000 0.961 62 I N 2.024 122.558 120.570 -0.061 0.000 2.436 62 I HA 0.493 4.662 4.170 -0.001 0.000 0.289 62 I C 0.576 176.464 176.117 -0.382 0.000 1.010 62 I CA -0.467 60.715 61.300 -0.196 0.000 1.098 62 I CB 2.157 40.037 38.000 -0.200 0.000 1.266 62 I HN 0.643 nan 8.210 nan 0.000 0.434 63 G N 6.506 114.938 108.800 -0.614 0.000 2.327 63 G HA2 0.517 4.476 3.960 -0.001 0.000 0.302 63 G HA3 0.517 4.476 3.960 -0.001 0.000 0.302 63 G C -1.141 173.286 174.900 -0.787 0.000 1.113 63 G CA -0.293 43.953 45.100 -1.424 0.000 0.921 63 G HN 0.373 nan 8.290 nan 0.000 0.425 64 L N 3.705 124.607 121.223 -0.535 0.000 2.280 64 L HA 0.642 4.982 4.340 -0.001 0.000 0.287 64 L C -0.874 176.024 176.870 0.048 0.000 1.023 64 L CA -1.124 53.620 54.840 -0.159 0.000 0.819 64 L CB 1.614 43.595 42.059 -0.131 0.000 1.212 64 L HN 0.357 nan 8.230 nan 0.000 0.420 65 L N 6.324 127.619 121.223 0.120 0.000 2.295 65 L HA 0.529 4.869 4.340 -0.001 0.000 0.281 65 L C -1.254 175.579 176.870 -0.061 0.000 1.018 65 L CA -0.106 54.778 54.840 0.072 0.000 0.841 65 L CB 0.929 43.090 42.059 0.170 0.000 1.218 65 L HN 0.538 nan 8.230 nan 0.000 0.424 66 L N 7.377 128.510 121.223 -0.151 0.000 2.312 66 L HA 0.431 4.770 4.340 -0.001 0.000 0.281 66 L C -1.381 175.282 176.870 -0.346 0.000 1.070 66 L CA -1.640 53.035 54.840 -0.276 0.000 0.805 66 L CB 1.249 43.198 42.059 -0.183 0.000 1.174 66 L HN 0.455 nan 8.230 nan 0.000 0.434 67 P HA -0.052 nan 4.420 nan 0.000 0.218 67 P C -0.178 176.955 177.300 -0.278 0.000 1.152 67 P CA 0.948 63.787 63.100 -0.435 0.000 0.826 67 P CB 0.302 31.680 31.700 -0.535 0.000 0.790 68 D N -0.736 119.500 120.400 -0.274 0.000 2.328 68 D HA 0.108 4.747 4.640 -0.001 0.000 0.243 68 D C 0.740 177.134 176.300 0.156 0.000 1.324 68 D CA -0.278 53.741 54.000 0.033 0.000 0.966 68 D CB 0.229 41.142 40.800 0.188 0.000 1.324 68 D HN -0.093 nan 8.370 nan 0.000 0.549 69 M N 1.597 121.241 119.600 0.073 0.000 2.630 69 M HA 0.005 4.484 4.480 -0.001 0.000 0.254 69 M C 0.931 177.304 176.300 0.121 0.000 1.092 69 M CA 1.094 56.457 55.300 0.104 0.000 1.087 69 M CB 0.042 32.667 32.600 0.041 0.000 1.453 69 M HN 0.160 nan 8.290 nan 0.000 0.509 70 S N 0.138 115.911 115.700 0.121 0.000 2.489 70 S HA -0.021 4.449 4.470 -0.001 0.000 0.228 70 S C 0.818 175.507 174.600 0.148 0.000 0.995 70 S CA 0.108 58.375 58.200 0.112 0.000 0.934 70 S CB -0.602 62.650 63.200 0.087 0.000 0.771 70 S HN 0.658 nan 8.310 nan 0.000 0.522 71 N N 2.900 121.732 118.700 0.221 0.000 2.422 71 N HA 0.325 5.064 4.740 -0.001 0.000 0.264 71 N C -2.282 173.353 175.510 0.209 0.000 1.063 71 N CA -2.297 50.896 53.050 0.239 0.000 0.959 71 N CB 1.516 40.213 38.487 0.350 0.000 1.087 71 N HN -0.020 nan 8.380 nan 0.000 0.483 72 P HA -0.052 nan 4.420 nan 0.000 0.225 72 P C 1.111 178.482 177.300 0.118 0.000 1.148 72 P CA 0.533 63.713 63.100 0.134 0.000 0.779 72 P CB -0.043 31.737 31.700 0.134 0.000 0.780 73 F N -0.067 119.848 119.950 -0.059 0.000 2.126 73 F HA -0.208 4.318 4.527 -0.001 0.000 0.299 73 F C 1.673 177.354 175.800 -0.198 0.000 1.096 73 F CA 1.657 59.545 58.000 -0.188 0.000 1.255 73 F CB -0.749 38.030 39.000 -0.368 0.000 0.997 73 F HN -0.209 nan 8.300 nan 0.000 0.479 74 F N 0.521 120.428 119.950 -0.071 0.000 2.293 74 F HA -0.039 4.487 4.527 -0.001 0.000 0.297 74 F C 2.774 178.498 175.800 -0.126 0.000 1.089 74 F CA 1.471 59.361 58.000 -0.183 0.000 1.377 74 F CB -1.534 37.456 39.000 -0.017 0.000 1.051 74 F HN 0.056 nan 8.300 nan 0.000 0.511 75 T N -1.790 112.831 114.554 0.112 0.000 2.951 75 T HA -0.114 4.235 4.350 -0.001 0.000 0.268 75 T C 1.953 176.672 174.700 0.031 0.000 1.073 75 T CA 0.754 62.895 62.100 0.068 0.000 1.134 75 T CB -0.589 68.324 68.868 0.075 0.000 0.884 75 T HN 0.133 nan 8.240 nan 0.000 0.479 76 L N 0.933 122.160 121.223 0.006 0.000 2.093 76 L HA 0.275 4.615 4.340 -0.001 0.000 0.208 76 L C 2.283 179.135 176.870 -0.030 0.000 1.085 76 L CA 1.095 55.952 54.840 0.028 0.000 0.755 76 L CB -0.782 41.299 42.059 0.037 0.000 0.904 76 L HN 0.294 nan 8.230 nan 0.000 0.435 77 I N -0.529 119.948 120.570 -0.155 0.000 2.163 77 I HA -0.342 3.828 4.170 -0.001 0.000 0.243 77 I C 2.560 178.602 176.117 -0.124 0.000 1.085 77 I CA 1.304 62.500 61.300 -0.174 0.000 1.347 77 I CB -0.589 37.282 38.000 -0.214 0.000 1.044 77 I HN 0.331 nan 8.210 nan 0.000 0.408 78 A N 0.927 123.709 122.820 -0.064 0.000 1.940 78 A HA -0.291 4.029 4.320 -0.001 0.000 0.219 78 A C 2.650 180.199 177.584 -0.057 0.000 1.176 78 A CA 2.587 54.594 52.037 -0.051 0.000 0.631 78 A CB -1.023 17.968 19.000 -0.014 0.000 0.814 78 A HN 0.441 nan 8.150 nan 0.000 0.446 79 R N -0.944 119.542 120.500 -0.023 0.000 2.073 79 R HA 0.012 4.351 4.340 -0.001 0.000 0.234 79 R C 2.691 178.923 176.300 -0.113 0.000 1.134 79 R CA 2.118 58.236 56.100 0.029 0.000 0.952 79 R CB -2.169 28.235 30.300 0.173 0.000 0.850 79 R HN 0.802 nan 8.270 nan 0.000 0.433 80 G N 0.572 109.120 108.800 -0.420 0.000 2.574 80 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.220 80 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.220 80 G C 1.804 176.465 174.900 -0.398 0.000 1.173 80 G CA 1.661 46.250 45.100 -0.852 0.000 0.772 80 G HN 0.423 nan 8.290 nan 0.000 0.585 81 V N 0.432 120.199 119.914 -0.245 0.000 2.261 81 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 81 V C 2.645 178.671 176.094 -0.113 0.000 1.047 81 V CA 2.282 64.480 62.300 -0.170 0.000 1.015 81 V CB -0.596 31.143 31.823 -0.141 0.000 0.642 81 V HN 0.460 nan 8.190 nan 0.000 0.446 82 E N -0.120 120.033 120.200 -0.078 0.000 2.070 82 E HA -0.280 4.070 4.350 -0.001 0.000 0.197 82 E C 2.000 178.603 176.600 0.005 0.000 1.004 82 E CA 1.807 58.192 56.400 -0.025 0.000 0.805 82 E CB -0.160 29.538 29.700 -0.003 0.000 0.744 82 E HN 0.621 nan 8.360 nan 0.000 0.451 83 D N -0.244 120.159 120.400 0.004 0.000 2.097 83 D HA -0.121 4.519 4.640 -0.001 0.000 0.197 83 D C 2.105 178.448 176.300 0.070 0.000 0.984 83 D CA 0.765 54.801 54.000 0.061 0.000 0.826 83 D CB -0.329 40.555 40.800 0.139 0.000 0.973 83 D HN 0.038 nan 8.370 nan 0.000 0.460 84 V N 1.607 121.541 119.914 0.034 0.000 2.261 84 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 84 V C 2.571 178.767 176.094 0.170 0.000 1.047 84 V CA 1.826 64.188 62.300 0.102 0.000 1.015 84 V CB -0.946 30.878 31.823 0.000 0.000 0.642 84 V HN 0.177 nan 8.190 nan 0.000 0.446 85 A N 0.068 122.922 122.820 0.057 0.000 1.892 85 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 85 A C 2.218 179.930 177.584 0.213 0.000 1.188 85 A CA 2.296 54.389 52.037 0.093 0.000 0.631 85 A CB -0.679 18.332 19.000 0.019 0.000 0.822 85 A HN 0.524 nan 8.150 nan 0.000 0.447 86 L N -0.969 120.334 121.223 0.134 0.000 2.093 86 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 86 L C 3.019 179.944 176.870 0.091 0.000 1.085 86 L CA 0.892 55.795 54.840 0.105 0.000 0.755 86 L CB -0.627 41.469 42.059 0.062 0.000 0.904 86 L HN 0.422 nan 8.230 nan 0.000 0.435 87 A N -0.473 122.400 122.820 0.087 0.000 2.084 87 A HA -0.241 4.079 4.320 -0.001 0.000 0.221 87 A C 1.558 179.041 177.584 -0.168 0.000 1.161 87 A CA 1.799 53.821 52.037 -0.025 0.000 0.653 87 A CB -0.767 18.216 19.000 -0.027 0.000 0.802 87 A HN 0.554 nan 8.150 nan 0.000 0.457 88 H N -2.434 116.698 119.070 0.105 0.000 2.672 88 H HA 0.404 4.959 4.556 -0.001 0.000 0.277 88 H C 1.302 176.707 175.328 0.129 0.000 1.074 88 H CA 0.390 56.528 56.048 0.150 0.000 1.173 88 H CB 0.531 30.425 29.762 0.220 0.000 1.558 88 H HN 0.552 nan 8.280 nan 0.000 0.539 89 G N -0.068 108.810 108.800 0.131 0.000 2.132 89 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.234 89 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.234 89 G C -0.488 174.323 174.900 -0.149 0.000 0.989 89 G CA -0.296 44.783 45.100 -0.036 0.000 0.676 89 G HN 0.349 nan 8.290 nan 0.000 0.522 90 Y N -0.008 120.310 120.300 0.029 0.000 2.457 90 Y HA 0.665 5.214 4.550 -0.001 0.000 0.333 90 Y C 0.831 176.726 175.900 -0.009 0.000 1.119 90 Y CA -0.654 57.448 58.100 0.003 0.000 1.143 90 Y CB 1.320 39.773 38.460 -0.010 0.000 1.230 90 Y HN 0.231 nan 8.280 nan 0.000 0.469 91 Q N 0.641 120.517 119.800 0.127 0.000 2.248 91 Q HA 0.658 4.997 4.340 -0.001 0.000 0.263 91 Q C -1.442 174.577 176.000 0.032 0.000 1.007 91 Q CA -1.036 54.804 55.803 0.063 0.000 0.877 91 Q CB 2.343 31.097 28.738 0.027 0.000 1.315 91 Q HN 0.397 nan 8.270 nan 0.000 0.454 92 V N 2.909 122.816 119.914 -0.011 0.000 2.384 92 V HA 0.340 4.459 4.120 -0.001 0.000 0.287 92 V C -0.537 175.513 176.094 -0.073 0.000 1.020 92 V CA -0.645 61.613 62.300 -0.070 0.000 0.850 92 V CB 0.916 32.695 31.823 -0.073 0.000 0.987 92 V HN 0.574 nan 8.190 nan 0.000 0.436 93 L N 5.854 127.002 121.223 -0.124 0.000 2.326 93 L HA 0.537 4.876 4.340 -0.001 0.000 0.278 93 L C -0.578 176.258 176.870 -0.056 0.000 1.092 93 L CA -0.307 54.499 54.840 -0.056 0.000 0.810 93 L CB 1.031 43.098 42.059 0.012 0.000 1.153 93 L HN 0.413 nan 8.230 nan 0.000 0.439 94 I N 1.815 122.391 120.570 0.009 0.000 2.412 94 I HA 0.608 4.777 4.170 -0.001 0.000 0.296 94 I C 0.566 176.600 176.117 -0.138 0.000 0.987 94 I CA 0.017 61.297 61.300 -0.033 0.000 1.180 94 I CB 1.843 39.816 38.000 -0.045 0.000 1.340 94 I HN 0.564 nan 8.210 nan 0.000 0.455 95 G N 3.074 111.660 108.800 -0.356 0.000 2.513 95 G HA2 0.458 4.417 3.960 -0.001 0.000 0.317 95 G HA3 0.458 4.417 3.960 -0.001 0.000 0.317 95 G C -1.159 173.394 174.900 -0.579 0.000 1.277 95 G CA -0.516 43.861 45.100 -1.205 0.000 0.955 95 G HN 0.466 nan 8.290 nan 0.000 0.484 96 N N 0.291 118.793 118.700 -0.329 0.000 2.437 96 N HA 0.246 4.985 4.740 -0.001 0.000 0.259 96 N C 1.458 176.987 175.510 0.032 0.000 0.983 96 N CA -0.050 52.941 53.050 -0.098 0.000 0.937 96 N CB 1.795 40.275 38.487 -0.012 0.000 1.122 96 N HN 0.345 nan 8.380 nan 0.000 0.499 97 S N 2.522 118.212 115.700 -0.018 0.000 2.481 97 S HA -0.007 4.463 4.470 -0.001 0.000 0.231 97 S C 0.964 175.567 174.600 0.004 0.000 0.996 97 S CA 1.189 59.413 58.200 0.040 0.000 0.942 97 S CB -1.110 62.081 63.200 -0.015 0.000 0.768 97 S HN 0.749 nan 8.310 nan 0.000 0.520 98 D N 0.999 121.386 120.400 -0.020 0.000 2.911 98 D HA -0.222 4.417 4.640 -0.001 0.000 0.227 98 D C 0.423 176.691 176.300 -0.053 0.000 1.164 98 D CA 0.852 54.840 54.000 -0.019 0.000 0.782 98 D CB -2.729 38.077 40.800 0.009 0.000 1.094 98 D HN 0.631 nan 8.370 nan 0.000 0.425 99 N N -0.590 118.043 118.700 -0.112 0.000 2.741 99 N HA -0.140 4.600 4.740 -0.001 0.000 0.250 99 N C -0.885 174.516 175.510 -0.183 0.000 1.115 99 N CA 1.589 54.514 53.050 -0.207 0.000 0.724 99 N CB -0.855 37.528 38.487 -0.173 0.000 1.090 99 N HN 0.981 nan 8.380 nan 0.000 0.558 100 D N 0.282 120.629 120.400 -0.089 0.000 2.629 100 D HA 0.318 4.957 4.640 -0.001 0.000 0.250 100 D C 1.345 177.669 176.300 0.041 0.000 1.126 100 D CA -0.589 53.402 54.000 -0.016 0.000 0.852 100 D CB 1.146 41.942 40.800 -0.007 0.000 1.335 100 D HN -0.039 nan 8.370 nan 0.000 0.518 101 I N 3.114 123.744 120.570 0.100 0.000 2.315 101 I HA -0.255 3.915 4.170 -0.001 0.000 0.248 101 I C 2.851 178.997 176.117 0.049 0.000 1.117 101 I CA 1.138 62.512 61.300 0.123 0.000 1.404 101 I CB -0.316 37.765 38.000 0.134 0.000 1.071 101 I HN 0.440 nan 8.210 nan 0.000 0.419 102 K N 1.509 121.922 120.400 0.022 0.000 2.009 102 K HA -0.211 4.109 4.320 -0.001 0.000 0.210 102 K C 2.078 178.654 176.600 -0.040 0.000 1.049 102 K CA 1.759 58.038 56.287 -0.014 0.000 0.929 102 K CB -0.893 31.595 32.500 -0.020 0.000 0.714 102 K HN 0.317 nan 8.250 nan 0.000 0.440 103 K N -0.401 119.981 120.400 -0.030 0.000 2.063 103 K HA -0.069 4.251 4.320 -0.001 0.000 0.208 103 K C 2.611 179.208 176.600 -0.005 0.000 1.048 103 K CA 1.201 57.459 56.287 -0.048 0.000 0.928 103 K CB -0.343 32.166 32.500 0.016 0.000 0.713 103 K HN 0.436 nan 8.250 nan 0.000 0.442 104 A N 1.371 124.221 122.820 0.051 0.000 1.877 104 A HA -0.262 4.057 4.320 -0.001 0.000 0.216 104 A C 2.127 179.725 177.584 0.023 0.000 1.186 104 A CA 1.742 53.828 52.037 0.080 0.000 0.620 104 A CB -0.677 18.380 19.000 0.094 0.000 0.822 104 A HN 0.460 nan 8.150 nan 0.000 0.443 105 Q N -0.354 119.443 119.800 -0.005 0.000 2.112 105 Q HA -0.148 4.191 4.340 -0.001 0.000 0.206 105 Q C 1.983 177.929 176.000 -0.089 0.000 0.987 105 Q CA 2.078 57.860 55.803 -0.035 0.000 0.858 105 Q CB -0.694 28.026 28.738 -0.030 0.000 0.905 105 Q HN 0.526 nan 8.270 nan 0.000 0.420 106 G N -0.508 108.203 108.800 -0.149 0.000 2.440 106 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.218 106 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.218 106 G C 0.933 175.621 174.900 -0.353 0.000 1.154 106 G CA 0.989 45.931 45.100 -0.265 0.000 0.767 106 G HN 0.491 nan 8.290 nan 0.000 0.552 107 Y N -0.570 119.551 120.300 -0.299 0.000 2.286 107 Y HA 0.080 4.630 4.550 -0.001 0.000 0.293 107 Y C 2.568 178.041 175.900 -0.711 0.000 1.124 107 Y CA 0.361 58.085 58.100 -0.626 0.000 1.178 107 Y CB -0.089 37.946 38.460 -0.707 0.000 1.010 107 Y HN 0.195 nan 8.280 nan 0.000 0.536 108 L N 0.600 121.712 121.223 -0.184 0.000 1.990 108 L HA -0.264 4.076 4.340 -0.001 0.000 0.213 108 L C 2.356 179.197 176.870 -0.048 0.000 1.072 108 L CA 2.237 57.044 54.840 -0.054 0.000 0.755 108 L CB -1.056 40.996 42.059 -0.012 0.000 0.889 108 L HN 0.147 nan 8.230 nan 0.000 0.432 109 A N -1.625 121.147 122.820 -0.081 0.000 1.877 109 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 109 A C 2.252 179.824 177.584 -0.019 0.000 1.186 109 A CA 2.382 54.384 52.037 -0.058 0.000 0.620 109 A CB -1.348 17.611 19.000 -0.067 0.000 0.822 109 A HN 0.545 nan 8.150 nan 0.000 0.443 110 T N 0.067 114.586 114.554 -0.058 0.000 2.597 110 T HA -0.190 4.160 4.350 -0.001 0.000 0.267 110 T C 1.568 176.433 174.700 0.276 0.000 1.053 110 T CA 1.946 64.089 62.100 0.072 0.000 1.165 110 T CB -0.518 68.327 68.868 -0.038 0.000 0.863 110 T HN 0.378 nan 8.240 nan 0.000 0.427 111 F N 0.932 120.966 119.950 0.140 0.000 2.134 111 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 111 F C 2.557 178.392 175.800 0.057 0.000 1.097 111 F CA -0.209 57.852 58.000 0.102 0.000 1.264 111 F CB -1.549 37.492 39.000 0.068 0.000 1.001 111 F HN 0.009 nan 8.300 nan 0.000 0.479 112 V N -0.821 119.198 119.914 0.175 0.000 2.307 112 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 112 V C 2.408 178.487 176.094 -0.025 0.000 1.045 112 V CA 1.913 64.200 62.300 -0.021 0.000 1.024 112 V CB -1.092 30.601 31.823 -0.217 0.000 0.651 112 V HN 0.275 nan 8.190 nan 0.000 0.449 113 S N -0.563 115.138 115.700 0.001 0.000 2.368 113 S HA -0.270 4.199 4.470 -0.001 0.000 0.226 113 S C 1.601 176.122 174.600 -0.132 0.000 1.044 113 S CA 1.980 60.138 58.200 -0.070 0.000 1.062 113 S CB -0.468 62.687 63.200 -0.074 0.000 0.931 113 S HN 0.758 nan 8.310 nan 0.000 0.440 114 H N 1.149 120.260 119.070 0.068 0.000 2.607 114 H HA 0.276 4.831 4.556 -0.001 0.000 0.288 114 H C 0.259 175.627 175.328 0.065 0.000 1.058 114 H CA -0.103 55.990 56.048 0.074 0.000 1.178 114 H CB -0.744 29.079 29.762 0.102 0.000 1.340 114 H HN 0.373 nan 8.280 nan 0.000 0.591 115 N N -1.237 117.525 118.700 0.104 0.000 2.725 115 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 115 N C -0.696 174.867 175.510 0.090 0.000 1.103 115 N CA 0.361 53.460 53.050 0.081 0.000 0.707 115 N CB -1.702 36.823 38.487 0.064 0.000 1.043 115 N HN 0.357 nan 8.380 nan 0.000 0.553 116 C N 0.340 119.697 119.300 0.095 0.000 2.563 116 C HA 0.031 4.490 4.460 -0.001 0.000 0.411 116 C C 2.519 177.540 174.990 0.052 0.000 1.386 116 C CA 0.680 59.728 59.018 0.050 0.000 1.703 116 C CB -0.122 27.615 27.740 -0.005 0.000 2.596 116 C HN 0.619 nan 8.230 nan 0.000 0.605 117 T N 0.707 115.296 114.554 0.057 0.000 3.113 117 T HA 0.332 4.681 4.350 -0.001 0.000 0.256 117 T C 0.622 175.327 174.700 0.008 0.000 1.131 117 T CA 0.633 62.772 62.100 0.064 0.000 1.074 117 T CB 0.043 68.992 68.868 0.135 0.000 0.944 117 T HN 1.126 nan 8.240 nan 0.000 0.516 118 G N 0.276 109.053 108.800 -0.037 0.000 2.579 118 G HA2 0.526 4.485 3.960 -0.001 0.000 0.292 118 G HA3 0.526 4.485 3.960 -0.001 0.000 0.292 118 G C -1.841 173.006 174.900 -0.088 0.000 1.484 118 G CA -1.014 44.051 45.100 -0.058 0.000 0.813 118 G HN 0.408 nan 8.290 nan 0.000 0.515 119 M N 1.244 120.827 119.600 -0.027 0.000 2.465 119 M HA 0.784 5.263 4.480 -0.001 0.000 0.316 119 M C -1.494 174.793 176.300 -0.022 0.000 1.121 119 M CA -0.960 54.325 55.300 -0.025 0.000 0.934 119 M CB 1.823 34.477 32.600 0.090 0.000 1.692 119 M HN 0.399 nan 8.290 nan 0.000 0.444 120 I N 3.655 124.201 120.570 -0.040 0.000 2.466 120 I HA 0.579 4.748 4.170 -0.001 0.000 0.289 120 I C -0.556 175.600 176.117 0.065 0.000 1.026 120 I CA -0.275 61.016 61.300 -0.015 0.000 1.078 120 I CB 2.018 39.976 38.000 -0.070 0.000 1.249 120 I HN 0.913 nan 8.210 nan 0.000 0.429 121 S N 2.612 118.404 115.700 0.153 0.000 2.755 121 S HA 0.587 5.056 4.470 -0.001 0.000 0.286 121 S C -0.436 174.343 174.600 0.297 0.000 1.207 121 S CA -0.731 57.585 58.200 0.192 0.000 0.892 121 S CB 1.644 64.978 63.200 0.222 0.000 1.240 121 S HN 0.595 nan 8.310 nan 0.000 0.525 122 T N -1.867 112.810 114.554 0.206 0.000 2.912 122 T HA 0.751 5.100 4.350 -0.001 0.000 0.280 122 T C 1.108 175.848 174.700 0.067 0.000 0.989 122 T CA -0.343 61.861 62.100 0.174 0.000 0.995 122 T CB 1.080 69.988 68.868 0.067 0.000 1.077 122 T HN 1.381 nan 8.240 nan 0.000 0.531 123 A N 0.118 122.835 122.820 -0.173 0.000 2.235 123 A HA 0.207 4.526 4.320 -0.001 0.000 0.208 123 A C 1.539 178.941 177.584 -0.303 0.000 1.172 123 A CA -0.072 51.581 52.037 -0.640 0.000 0.786 123 A CB -1.278 17.381 19.000 -0.569 0.000 0.804 123 A HN 0.847 nan 8.150 nan 0.000 0.479 124 F N 1.413 121.238 119.950 -0.207 0.000 2.115 124 F HA -0.237 4.289 4.527 -0.001 0.000 0.300 124 F C 1.210 176.929 175.800 -0.136 0.000 1.092 124 F CA 2.263 60.181 58.000 -0.137 0.000 1.245 124 F CB -0.166 38.784 39.000 -0.083 0.000 0.995 124 F HN 0.330 nan 8.300 nan 0.000 0.481 125 N N -0.521 118.156 118.700 -0.037 0.000 2.273 125 N HA 0.150 4.889 4.740 -0.001 0.000 0.231 125 N C 1.358 176.787 175.510 -0.136 0.000 1.134 125 N CA 0.584 53.581 53.050 -0.088 0.000 0.856 125 N CB 0.031 38.552 38.487 0.058 0.000 1.068 125 N HN 0.400 nan 8.380 nan 0.000 0.510 126 E N 1.222 121.258 120.200 -0.275 0.000 2.169 126 E HA -0.294 4.056 4.350 -0.001 0.000 0.202 126 E C 1.531 178.067 176.600 -0.108 0.000 1.016 126 E CA 1.647 57.868 56.400 -0.297 0.000 0.817 126 E CB -0.655 28.750 29.700 -0.491 0.000 0.736 126 E HN 0.416 nan 8.360 nan 0.000 0.462 127 N N -0.202 118.424 118.700 -0.124 0.000 2.080 127 N HA -0.017 4.723 4.740 -0.001 0.000 0.189 127 N C 2.080 177.550 175.510 -0.067 0.000 1.036 127 N CA 1.389 54.390 53.050 -0.081 0.000 0.846 127 N CB -0.237 38.196 38.487 -0.090 0.000 1.015 127 N HN 0.523 nan 8.380 nan 0.000 0.423 128 I N 1.240 121.768 120.570 -0.070 0.000 2.315 128 I HA -0.167 4.002 4.170 -0.001 0.000 0.248 128 I C 1.916 177.994 176.117 -0.065 0.000 1.117 128 I CA 0.714 61.982 61.300 -0.053 0.000 1.404 128 I CB 0.056 38.032 38.000 -0.040 0.000 1.071 128 I HN 0.012 nan 8.210 nan 0.000 0.419 129 I N 1.292 121.816 120.570 -0.078 0.000 2.113 129 I HA -0.300 3.869 4.170 -0.001 0.000 0.238 129 I C 3.031 178.950 176.117 -0.330 0.000 1.070 129 I CA 1.947 63.153 61.300 -0.156 0.000 1.332 129 I CB -1.106 36.853 38.000 -0.070 0.000 1.044 129 I HN 0.295 nan 8.210 nan 0.000 0.402 130 E N 1.269 121.281 120.200 -0.313 0.000 2.065 130 E HA -0.327 4.022 4.350 -0.001 0.000 0.201 130 E C 1.777 178.299 176.600 -0.130 0.000 1.016 130 E CA 2.322 58.542 56.400 -0.299 0.000 0.818 130 E CB -1.528 28.176 29.700 0.007 0.000 0.749 130 E HN 0.686 nan 8.360 nan 0.000 0.453 131 N N -0.537 118.121 118.700 -0.071 0.000 2.104 131 N HA -0.120 4.619 4.740 -0.001 0.000 0.190 131 N C 2.186 177.687 175.510 -0.015 0.000 1.024 131 N CA 1.755 54.786 53.050 -0.032 0.000 0.853 131 N CB -0.091 38.381 38.487 -0.025 0.000 1.008 131 N HN 0.455 nan 8.380 nan 0.000 0.424 132 T N 1.228 115.772 114.554 -0.017 0.000 2.851 132 T HA 0.046 4.395 4.350 -0.001 0.000 0.262 132 T C 1.977 176.750 174.700 0.122 0.000 1.043 132 T CA 0.542 62.678 62.100 0.059 0.000 1.140 132 T CB -0.036 68.849 68.868 0.029 0.000 0.872 132 T HN 0.133 nan 8.240 nan 0.000 0.446 133 L N 1.377 122.603 121.223 0.004 0.000 2.131 133 L HA -0.056 4.283 4.340 -0.001 0.000 0.206 133 L C 3.096 180.027 176.870 0.101 0.000 1.087 133 L CA 1.505 56.377 54.840 0.052 0.000 0.767 133 L CB -1.076 40.944 42.059 -0.064 0.000 0.917 133 L HN 0.463 nan 8.230 nan 0.000 0.441 134 T N -3.412 111.173 114.554 0.052 0.000 2.777 134 T HA -0.198 4.152 4.350 -0.001 0.000 0.266 134 T C 1.765 176.352 174.700 -0.189 0.000 1.040 134 T CA 1.424 63.521 62.100 -0.005 0.000 1.141 134 T CB -1.087 67.796 68.868 0.026 0.000 0.868 134 T HN 0.479 nan 8.240 nan 0.000 0.444 135 D N 1.042 121.379 120.400 -0.106 0.000 2.190 135 D HA -0.198 4.441 4.640 -0.001 0.000 0.200 135 D C 1.792 177.974 176.300 -0.196 0.000 0.992 135 D CA 1.599 55.503 54.000 -0.160 0.000 0.854 135 D CB -1.146 39.593 40.800 -0.102 0.000 0.936 135 D HN 0.817 nan 8.370 nan 0.000 0.462 136 H N -2.339 116.720 119.070 -0.020 0.000 2.549 136 H HA 0.307 4.863 4.556 -0.001 0.000 0.279 136 H C -0.183 175.258 175.328 0.190 0.000 1.018 136 H CA 0.066 56.173 56.048 0.098 0.000 1.175 136 H CB 0.171 29.978 29.762 0.076 0.000 1.485 136 H HN 0.581 nan 8.280 nan 0.000 0.543 137 H N -0.639 118.512 119.070 0.135 0.000 2.626 137 H HA -0.156 4.400 4.556 -0.001 0.000 0.317 137 H C -0.730 174.667 175.328 0.115 0.000 1.140 137 H CA 0.679 56.789 56.048 0.104 0.000 1.134 137 H CB -2.131 27.669 29.762 0.063 0.000 1.486 137 H HN 0.397 nan 8.280 nan 0.000 0.417 138 I N 1.706 122.399 120.570 0.204 0.000 2.382 138 I HA 0.311 4.480 4.170 -0.001 0.000 0.286 138 I C -1.963 174.281 176.117 0.211 0.000 1.002 138 I CA -2.036 59.368 61.300 0.173 0.000 1.135 138 I CB 1.848 39.939 38.000 0.152 0.000 1.288 138 I HN -0.029 nan 8.210 nan 0.000 0.448 139 P HA 0.416 nan 4.420 nan 0.000 0.276 139 P C -1.112 176.225 177.300 0.061 0.000 1.261 139 P CA -0.101 62.992 63.100 -0.011 0.000 0.800 139 P CB 0.709 32.332 31.700 -0.128 0.000 1.066 140 F N -2.248 117.586 119.950 -0.194 0.000 2.703 140 F HA 0.617 5.143 4.527 -0.001 0.000 0.308 140 F C -1.317 174.239 175.800 -0.408 0.000 1.126 140 F CA -1.468 56.358 58.000 -0.289 0.000 0.959 140 F CB 0.892 39.696 39.000 -0.326 0.000 1.297 140 F HN 0.261 nan 8.300 nan 0.000 0.441 141 V N -0.744 118.998 119.914 -0.287 0.000 2.823 141 V HA 0.743 4.863 4.120 -0.001 0.000 0.312 141 V C -1.597 174.344 176.094 -0.255 0.000 1.072 141 V CA -0.975 61.130 62.300 -0.325 0.000 0.937 141 V CB 2.002 33.712 31.823 -0.188 0.000 1.013 141 V HN 0.719 nan 8.190 nan 0.000 0.430 142 F N 4.741 124.756 119.950 0.109 0.000 2.388 142 F HA 0.546 5.073 4.527 -0.001 0.000 0.358 142 F C 1.294 177.148 175.800 0.092 0.000 1.122 142 F CA -1.484 56.587 58.000 0.118 0.000 1.056 142 F CB 1.834 40.917 39.000 0.138 0.000 1.155 142 F HN 0.633 nan 8.300 nan 0.000 0.461 143 I N -0.300 120.435 120.570 0.274 0.000 2.676 143 I HA -0.064 4.105 4.170 -0.001 0.000 0.259 143 I C 0.485 176.754 176.117 0.253 0.000 1.194 143 I CA 0.908 62.329 61.300 0.202 0.000 1.473 143 I CB -0.812 37.286 38.000 0.164 0.000 1.096 143 I HN 0.415 nan 8.210 nan 0.000 0.443 152 G N 0.496 109.345 108.800 0.082 0.000 2.461 152 G HA2 0.644 4.603 3.960 -0.001 0.000 0.329 152 G HA3 0.644 4.603 3.960 -0.001 0.000 0.329 152 G C 0.514 175.451 174.900 0.061 0.000 1.170 152 G CA -0.511 44.666 45.100 0.128 0.000 0.935 152 G HN 0.234 nan 8.290 nan 0.000 0.492 153 I N -2.384 118.230 120.570 0.074 0.000 4.665 153 I HA 0.323 4.493 4.170 -0.001 0.000 0.360 153 I C 0.598 176.742 176.117 0.045 0.000 1.259 153 I CA -0.268 61.051 61.300 0.033 0.000 1.301 153 I CB 0.569 38.569 38.000 -0.001 0.000 1.746 153 I HN 0.370 nan 8.210 nan 0.000 0.598 154 S N 2.567 118.312 115.700 0.074 0.000 2.603 154 S HA 0.377 4.846 4.470 -0.001 0.000 0.268 154 S C 0.825 175.416 174.600 -0.014 0.000 1.317 154 S CA 0.377 58.617 58.200 0.067 0.000 1.012 154 S CB 0.674 63.949 63.200 0.124 0.000 0.926 154 S HN 0.490 nan 8.310 nan 0.000 0.539 155 T N 1.821 116.360 114.554 -0.026 0.000 2.734 155 T HA 0.123 4.472 4.350 -0.001 0.000 0.314 155 T C 0.241 174.785 174.700 -0.260 0.000 1.057 155 T CA -0.603 61.455 62.100 -0.070 0.000 1.047 155 T CB 0.030 68.900 68.868 0.003 0.000 0.991 155 T HN 0.669 nan 8.240 nan 0.000 0.540 156 N N 0.364 118.967 118.700 -0.162 0.000 2.414 156 N HA 0.031 4.770 4.740 -0.001 0.000 0.256 156 N C 0.834 176.272 175.510 -0.119 0.000 1.029 156 N CA -0.508 52.444 53.050 -0.164 0.000 0.948 156 N CB 0.490 38.978 38.487 0.000 0.000 1.102 156 N HN 0.591 nan 8.380 nan 0.000 0.496 157 H N 3.394 122.528 119.070 0.107 0.000 2.428 157 H HA -0.112 4.443 4.556 -0.001 0.000 0.296 157 H C 1.343 176.714 175.328 0.071 0.000 1.062 157 H CA 0.698 56.773 56.048 0.046 0.000 1.350 157 H CB -0.039 29.705 29.762 -0.029 0.000 1.403 157 H HN 0.619 nan 8.280 nan 0.000 0.533 158 F N 2.437 122.433 119.950 0.077 0.000 2.102 158 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 158 F C 2.668 178.487 175.800 0.032 0.000 1.105 158 F CA 2.368 60.388 58.000 0.033 0.000 1.239 158 F CB -0.249 38.764 39.000 0.022 0.000 0.991 158 F HN 0.119 nan 8.300 nan 0.000 0.474 159 K N 0.390 120.878 120.400 0.147 0.000 2.057 159 K HA 0.040 4.359 4.320 -0.001 0.000 0.206 159 K C 2.325 178.943 176.600 0.030 0.000 1.050 159 K CA 1.308 57.631 56.287 0.060 0.000 0.935 159 K CB -2.066 30.493 32.500 0.098 0.000 0.715 159 K HN 0.497 nan 8.250 nan 0.000 0.439 160 G N 0.843 109.716 108.800 0.122 0.000 2.440 160 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.218 160 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.218 160 G C 1.968 176.996 174.900 0.214 0.000 1.154 160 G CA 1.286 46.553 45.100 0.279 0.000 0.767 160 G HN 0.718 nan 8.290 nan 0.000 0.552 161 G N 0.114 108.931 108.800 0.029 0.000 2.422 161 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.218 161 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.218 161 G C 1.798 176.607 174.900 -0.151 0.000 1.146 161 G CA 1.087 46.133 45.100 -0.091 0.000 0.769 161 G HN 0.521 nan 8.290 nan 0.000 0.547 162 Q N -0.289 119.376 119.800 -0.224 0.000 2.135 162 Q HA 0.001 4.341 4.340 -0.001 0.000 0.204 162 Q C 2.635 178.580 176.000 -0.091 0.000 0.981 162 Q CA 0.902 56.590 55.803 -0.192 0.000 0.856 162 Q CB -0.256 28.365 28.738 -0.196 0.000 0.902 162 Q HN 0.447 nan 8.270 nan 0.000 0.425 163 L N 0.348 121.542 121.223 -0.048 0.000 2.093 163 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 163 L C 2.482 179.328 176.870 -0.039 0.000 1.085 163 L CA 1.135 55.955 54.840 -0.033 0.000 0.755 163 L CB -0.348 41.694 42.059 -0.028 0.000 0.904 163 L HN 0.310 nan 8.230 nan 0.000 0.435 164 Q N -0.284 119.505 119.800 -0.018 0.000 2.050 164 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 164 Q C 2.422 178.398 176.000 -0.040 0.000 0.980 164 Q CA 1.727 57.519 55.803 -0.019 0.000 0.840 164 Q CB -0.251 28.501 28.738 0.024 0.000 0.898 164 Q HN 0.557 nan 8.270 nan 0.000 0.424 165 A N 1.007 123.790 122.820 -0.061 0.000 1.969 165 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 165 A C 2.107 179.668 177.584 -0.037 0.000 1.169 165 A CA 1.869 53.867 52.037 -0.065 0.000 0.635 165 A CB -0.878 18.060 19.000 -0.103 0.000 0.810 165 A HN 0.509 nan 8.150 nan 0.000 0.445 166 E N -0.524 119.657 120.200 -0.031 0.000 2.072 166 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 166 E C 2.039 178.646 176.600 0.013 0.000 0.985 166 E CA 1.434 57.829 56.400 -0.007 0.000 0.801 166 E CB -1.209 28.490 29.700 -0.002 0.000 0.750 166 E HN 0.380 nan 8.360 nan 0.000 0.452 167 V N 0.849 120.769 119.914 0.010 0.000 2.332 167 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 167 V C 2.668 178.775 176.094 0.022 0.000 1.055 167 V CA 1.902 64.221 62.300 0.031 0.000 1.038 167 V CB -0.420 31.389 31.823 -0.024 0.000 0.651 167 V HN 0.498 nan 8.190 nan 0.000 0.450 168 V N -0.194 119.720 119.914 0.001 0.000 2.343 168 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 168 V C 2.578 178.678 176.094 0.010 0.000 1.051 168 V CA 2.412 64.713 62.300 0.002 0.000 1.036 168 V CB -0.774 31.044 31.823 -0.007 0.000 0.654 168 V HN 0.504 nan 8.190 nan 0.000 0.451 169 R N 0.119 120.623 120.500 0.008 0.000 2.091 169 R HA -0.243 4.096 4.340 -0.001 0.000 0.238 169 R C 2.368 178.677 176.300 0.015 0.000 1.136 169 R CA 1.953 58.060 56.100 0.011 0.000 0.959 169 R CB -0.144 30.161 30.300 0.008 0.000 0.856 169 R HN 0.353 nan 8.270 nan 0.000 0.437 170 K N -0.620 119.792 120.400 0.020 0.000 2.097 170 K HA -0.036 4.283 4.320 -0.001 0.000 0.206 170 K C 1.661 178.273 176.600 0.019 0.000 1.049 170 K CA 1.402 57.702 56.287 0.021 0.000 0.933 170 K CB -0.368 32.152 32.500 0.033 0.000 0.717 170 K HN 0.380 nan 8.250 nan 0.000 0.442 171 G N 0.343 109.157 108.800 0.023 0.000 2.990 171 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.206 171 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.206 171 G C -0.533 174.376 174.900 0.014 0.000 1.169 171 G CA -0.057 45.054 45.100 0.019 0.000 0.819 171 G HN 0.265 nan 8.290 nan 0.000 0.517 172 K N -0.679 119.729 120.400 0.013 0.000 3.150 172 K HA -0.133 4.186 4.320 -0.001 0.000 0.267 172 K C 0.932 177.540 176.600 0.013 0.000 1.028 172 K CA 0.139 56.433 56.287 0.012 0.000 0.753 172 K CB -1.579 30.927 32.500 0.011 0.000 1.288 172 K HN 0.451 nan 8.250 nan 0.000 0.473 173 G N 0.027 108.835 108.800 0.015 0.000 2.406 173 G HA2 0.371 4.330 3.960 -0.001 0.000 0.251 173 G HA3 0.371 4.330 3.960 -0.001 0.000 0.251 173 G C 0.754 175.666 174.900 0.020 0.000 1.271 173 G CA 0.341 45.451 45.100 0.016 0.000 0.859 173 G HN 0.352 nan 8.290 nan 0.000 0.540 174 K N 1.087 121.498 120.400 0.018 0.000 2.424 174 K HA 0.249 4.568 4.320 -0.001 0.000 0.200 174 K C 0.741 177.353 176.600 0.019 0.000 1.279 174 K CA 0.338 56.635 56.287 0.017 0.000 0.918 174 K CB 0.203 32.710 32.500 0.011 0.000 1.287 174 K HN 0.542 nan 8.250 nan 0.000 0.502 175 N N 1.189 119.897 118.700 0.014 0.000 2.524 175 N HA 0.405 5.144 4.740 -0.001 0.000 0.261 175 N C -1.644 173.877 175.510 0.017 0.000 0.998 175 N CA -0.295 52.761 53.050 0.010 0.000 0.915 175 N CB 1.977 40.459 38.487 -0.008 0.000 1.187 175 N HN 0.070 nan 8.380 nan 0.000 0.507 176 V N 2.423 122.369 119.914 0.053 0.000 2.459 176 V HA 0.396 4.515 4.120 -0.001 0.000 0.295 176 V C -0.114 176.026 176.094 0.076 0.000 1.029 176 V CA -0.850 61.487 62.300 0.061 0.000 0.874 176 V CB 1.956 33.831 31.823 0.086 0.000 0.985 176 V HN 0.415 nan 8.190 nan 0.000 0.438 177 L N 6.323 127.570 121.223 0.040 0.000 2.272 177 L HA 0.585 4.925 4.340 -0.001 0.000 0.289 177 L C -0.350 176.556 176.870 0.060 0.000 1.032 177 L CA 0.120 54.992 54.840 0.053 0.000 0.810 177 L CB 1.109 43.180 42.059 0.021 0.000 1.205 177 L HN 0.531 nan 8.230 nan 0.000 0.422 178 I N 6.167 126.785 120.570 0.080 0.000 2.291 178 I HA 0.235 4.404 4.170 -0.001 0.000 0.290 178 I C -0.559 175.616 176.117 0.096 0.000 1.050 178 I CA -0.553 60.781 61.300 0.056 0.000 1.245 178 I CB 1.074 39.087 38.000 0.021 0.000 1.405 178 I HN 0.226 nan 8.210 nan 0.000 0.478 179 V N 6.844 126.779 119.914 0.035 0.000 2.348 179 V HA 0.231 4.351 4.120 -0.001 0.000 0.270 179 V C -0.215 175.824 176.094 -0.092 0.000 1.037 179 V CA -0.507 61.766 62.300 -0.044 0.000 0.872 179 V CB 0.410 32.195 31.823 -0.063 0.000 1.002 179 V HN 0.757 nan 8.190 nan 0.000 0.464 180 H N 2.193 121.185 119.070 -0.131 0.000 2.679 180 H HA 0.725 5.280 4.556 -0.001 0.000 0.367 180 H C -0.317 174.847 175.328 -0.274 0.000 1.162 180 H CA -0.954 54.974 56.048 -0.200 0.000 1.181 180 H CB 1.321 31.001 29.762 -0.136 0.000 1.693 180 H HN 0.401 nan 8.280 nan 0.000 0.538 181 E N 0.607 120.572 120.200 -0.392 0.000 2.620 181 E HA 0.016 4.365 4.350 -0.001 0.000 0.255 181 E C 0.002 176.518 176.600 -0.139 0.000 1.346 181 E CA -0.622 55.468 56.400 -0.516 0.000 1.013 181 E CB 0.446 29.304 29.700 -1.403 0.000 1.131 181 E HN 0.686 nan 8.360 nan 0.000 0.608 182 N N 1.097 119.760 118.700 -0.062 0.000 2.417 182 N HA -0.091 4.648 4.740 -0.001 0.000 0.272 182 N C 0.606 176.257 175.510 0.236 0.000 1.304 182 N CA 0.358 53.480 53.050 0.121 0.000 0.906 182 N CB 0.048 38.601 38.487 0.110 0.000 1.135 182 N HN 0.319 nan 8.380 nan 0.000 0.483 183 L N 3.869 125.219 121.223 0.212 0.000 2.610 183 L HA -0.011 4.329 4.340 -0.001 0.000 0.232 183 L C 2.059 179.035 176.870 0.177 0.000 1.149 183 L CA 0.100 55.068 54.840 0.214 0.000 0.872 183 L CB -0.152 42.000 42.059 0.155 0.000 0.992 183 L HN 0.571 nan 8.230 nan 0.000 0.447 184 L N 0.260 121.589 121.223 0.177 0.000 2.131 184 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 184 L C 1.053 178.063 176.870 0.233 0.000 1.092 184 L CA 1.016 55.967 54.840 0.185 0.000 0.759 184 L CB 0.053 42.277 42.059 0.273 0.000 0.903 184 L HN 0.226 nan 8.230 nan 0.000 0.435 185 I N 0.235 120.963 120.570 0.264 0.000 2.396 185 I HA -0.057 4.112 4.170 -0.001 0.000 0.289 185 I C 1.138 177.315 176.117 0.099 0.000 1.056 185 I CA -0.264 61.159 61.300 0.204 0.000 1.365 185 I CB 0.836 38.938 38.000 0.169 0.000 1.407 185 I HN 0.030 nan 8.210 nan 0.000 0.509 186 D N 4.966 125.389 120.400 0.038 0.000 2.104 186 D HA -0.208 4.431 4.640 -0.001 0.000 0.194 186 D C 2.119 178.405 176.300 -0.023 0.000 0.994 186 D CA 1.753 55.770 54.000 0.029 0.000 0.830 186 D CB 0.068 40.875 40.800 0.012 0.000 0.959 186 D HN 0.736 nan 8.370 nan 0.000 0.452 187 A N 0.662 123.322 122.820 -0.266 0.000 1.873 187 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 187 A C 2.095 179.446 177.584 -0.389 0.000 1.193 187 A CA 1.388 53.024 52.037 -0.668 0.000 0.629 187 A CB -1.033 17.277 19.000 -1.149 0.000 0.826 187 A HN 0.137 nan 8.150 nan 0.000 0.447 188 F N -0.776 119.080 119.950 -0.157 0.000 2.134 188 F HA -0.086 4.440 4.527 -0.001 0.000 0.299 188 F C 2.265 178.033 175.800 -0.054 0.000 1.097 188 F CA 1.418 59.347 58.000 -0.117 0.000 1.264 188 F CB -1.288 37.682 39.000 -0.050 0.000 1.001 188 F HN 0.553 nan 8.300 nan 0.000 0.479 189 H N -0.206 118.930 119.070 0.110 0.000 2.353 189 H HA -0.122 4.433 4.556 -0.001 0.000 0.300 189 H C 2.136 177.497 175.328 0.055 0.000 1.090 189 H CA 2.098 58.178 56.048 0.052 0.000 1.327 189 H CB -0.113 29.676 29.762 0.046 0.000 1.383 189 H HN 0.290 nan 8.280 nan 0.000 0.508 190 Q N -0.128 119.744 119.800 0.120 0.000 2.084 190 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 190 Q C 2.507 178.569 176.000 0.104 0.000 0.978 190 Q CA 1.380 57.283 55.803 0.166 0.000 0.844 190 Q CB -0.058 28.830 28.738 0.250 0.000 0.898 190 Q HN 0.416 nan 8.270 nan 0.000 0.426 191 R N 0.109 120.620 120.500 0.018 0.000 2.081 191 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 191 R C 2.111 178.330 176.300 -0.135 0.000 1.131 191 R CA 1.183 57.239 56.100 -0.073 0.000 0.960 191 R CB -0.094 30.110 30.300 -0.159 0.000 0.856 191 R HN 0.101 nan 8.270 nan 0.000 0.436 192 V N 1.194 121.023 119.914 -0.142 0.000 2.407 192 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 192 V C 2.306 178.259 176.094 -0.234 0.000 1.055 192 V CA 1.606 63.785 62.300 -0.202 0.000 1.049 192 V CB -0.389 31.299 31.823 -0.226 0.000 0.662 192 V HN 0.405 nan 8.190 nan 0.000 0.455 193 Q N 0.355 120.038 119.800 -0.195 0.000 2.124 193 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 193 Q C 2.410 178.292 176.000 -0.196 0.000 0.977 193 Q CA 1.745 57.510 55.803 -0.064 0.000 0.850 193 Q CB -1.077 27.752 28.738 0.153 0.000 0.901 193 Q HN 0.654 nan 8.270 nan 0.000 0.429 194 G N 1.388 109.883 108.800 -0.509 0.000 2.459 194 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 194 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 194 G C 1.597 176.188 174.900 -0.516 0.000 1.183 194 G CA 0.879 45.395 45.100 -0.973 0.000 0.776 194 G HN 0.329 nan 8.290 nan 0.000 0.552 195 I N 0.388 120.753 120.570 -0.342 0.000 2.179 195 I HA -0.159 4.010 4.170 -0.001 0.000 0.242 195 I C 2.836 178.761 176.117 -0.320 0.000 1.088 195 I CA 1.392 62.521 61.300 -0.285 0.000 1.357 195 I CB -0.159 37.682 38.000 -0.265 0.000 1.051 195 I HN 0.104 nan 8.210 nan 0.000 0.409 196 K N -0.175 120.013 120.400 -0.354 0.000 2.097 196 K HA -0.235 4.084 4.320 -0.001 0.000 0.206 196 K C 2.532 179.053 176.600 -0.132 0.000 1.049 196 K CA 1.960 58.039 56.287 -0.346 0.000 0.933 196 K CB -0.809 31.549 32.500 -0.236 0.000 0.717 196 K HN 0.527 nan 8.250 nan 0.000 0.442 197 Y N 1.869 122.099 120.300 -0.116 0.000 2.069 197 Y HA -0.275 4.274 4.550 -0.001 0.000 0.278 197 Y C 2.280 178.153 175.900 -0.044 0.000 1.175 197 Y CA 2.065 60.142 58.100 -0.038 0.000 1.134 197 Y CB -0.909 37.512 38.460 -0.066 0.000 0.965 197 Y HN -0.071 nan 8.280 nan 0.000 0.498 198 I N 0.233 120.741 120.570 -0.104 0.000 2.163 198 I HA -0.227 3.942 4.170 -0.001 0.000 0.240 198 I C 2.605 178.708 176.117 -0.024 0.000 1.081 198 I CA 1.224 62.487 61.300 -0.062 0.000 1.353 198 I CB -1.419 36.530 38.000 -0.085 0.000 1.054 198 I HN 0.499 nan 8.210 nan 0.000 0.407 199 L N 0.309 121.507 121.223 -0.041 0.000 2.083 199 L HA -0.231 4.108 4.340 -0.001 0.000 0.209 199 L C 2.284 179.235 176.870 0.135 0.000 1.083 199 L CA 1.264 56.132 54.840 0.046 0.000 0.752 199 L CB -0.765 41.318 42.059 0.041 0.000 0.899 199 L HN 0.216 nan 8.230 nan 0.000 0.433 200 D N 0.279 120.769 120.400 0.150 0.000 2.092 200 D HA -0.237 4.402 4.640 -0.001 0.000 0.193 200 D C 2.565 178.912 176.300 0.078 0.000 0.994 200 D CA 1.883 55.970 54.000 0.144 0.000 0.828 200 D CB -0.391 40.490 40.800 0.136 0.000 0.963 200 D HN 0.381 nan 8.370 nan 0.000 0.450 201 Q N 0.863 120.697 119.800 0.056 0.000 2.133 201 Q HA -0.217 4.122 4.340 -0.001 0.000 0.208 201 Q C 2.000 178.022 176.000 0.035 0.000 0.991 201 Q CA 1.692 57.519 55.803 0.040 0.000 0.867 201 Q CB -0.915 27.842 28.738 0.032 0.000 0.911 201 Q HN 0.266 nan 8.270 nan 0.000 0.417 202 Q N -1.818 118.005 119.800 0.038 0.000 2.451 202 Q HA 0.134 4.474 4.340 -0.001 0.000 0.206 202 Q C 1.306 177.328 176.000 0.037 0.000 0.947 202 Q CA 1.194 57.017 55.803 0.033 0.000 0.937 202 Q CB -0.109 28.647 28.738 0.031 0.000 1.025 202 Q HN 0.912 nan 8.270 nan 0.000 0.511 203 R N 0.704 121.232 120.500 0.045 0.000 3.405 203 R HA -0.201 4.139 4.340 -0.001 0.000 0.258 203 R C 0.029 176.351 176.300 0.036 0.000 1.030 203 R CA 1.149 57.271 56.100 0.036 0.000 0.691 203 R CB -3.119 27.192 30.300 0.018 0.000 1.093 203 R HN 0.316 nan 8.270 nan 0.000 0.448 204 I N 1.733 122.343 120.570 0.068 0.000 2.342 204 I HA 0.217 4.386 4.170 -0.001 0.000 0.291 204 I C 0.043 176.219 176.117 0.099 0.000 1.010 204 I CA -0.654 60.691 61.300 0.075 0.000 1.308 204 I CB 1.524 39.574 38.000 0.084 0.000 1.400 204 I HN 0.341 nan 8.210 nan 0.000 0.488 205 D N 6.685 127.101 120.400 0.026 0.000 2.424 205 D HA 0.176 4.815 4.640 -0.001 0.000 0.244 205 D C -0.829 175.490 176.300 0.032 0.000 1.134 205 D CA 0.752 54.717 54.000 -0.059 0.000 0.881 205 D CB 0.836 41.600 40.800 -0.061 0.000 1.191 205 D HN 0.359 nan 8.370 nan 0.000 0.445 206 Y N -1.236 119.056 120.300 -0.013 0.000 2.597 206 Y HA 0.655 5.205 4.550 -0.001 0.000 0.340 206 Y C -0.816 175.078 175.900 -0.009 0.000 1.097 206 Y CA -1.352 56.741 58.100 -0.013 0.000 1.037 206 Y CB 1.364 39.815 38.460 -0.014 0.000 1.305 206 Y HN 0.051 nan 8.280 nan 0.000 0.463 207 K N 1.614 122.135 120.400 0.201 0.000 2.435 207 K HA 0.693 5.013 4.320 -0.001 0.000 0.251 207 K C -1.529 175.185 176.600 0.190 0.000 0.954 207 K CA -0.811 55.555 56.287 0.132 0.000 0.820 207 K CB 2.291 34.818 32.500 0.045 0.000 1.292 207 K HN 0.896 nan 8.250 nan 0.000 0.436 208 M N 3.316 123.021 119.600 0.175 0.000 2.294 208 M HA 0.435 4.915 4.480 -0.001 0.000 0.335 208 M C -1.473 174.947 176.300 0.199 0.000 1.079 208 M CA -1.063 54.363 55.300 0.210 0.000 0.982 208 M CB 1.521 34.231 32.600 0.184 0.000 1.651 208 M HN 0.408 nan 8.290 nan 0.000 0.437 209 L N 3.151 124.476 121.223 0.170 0.000 2.376 209 L HA 0.459 4.798 4.340 -0.001 0.000 0.275 209 L C -0.612 176.088 176.870 -0.283 0.000 0.987 209 L CA -0.126 54.728 54.840 0.023 0.000 0.828 209 L CB 1.830 43.925 42.059 0.059 0.000 1.249 209 L HN 0.650 nan 8.230 nan 0.000 0.409 210 E N 2.885 122.876 120.200 -0.349 0.000 2.360 210 E HA 0.270 4.620 4.350 -0.001 0.000 0.269 210 E C 0.797 177.175 176.600 -0.370 0.000 1.022 210 E CA 0.481 56.513 56.400 -0.612 0.000 0.887 210 E CB 1.557 31.076 29.700 -0.302 0.000 0.990 210 E HN 0.861 nan 8.360 nan 0.000 0.426 211 A N 3.342 125.925 122.820 -0.394 0.000 2.070 211 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 211 A C 1.937 179.390 177.584 -0.217 0.000 1.159 211 A CA 1.729 53.592 52.037 -0.290 0.000 0.656 211 A CB -0.426 18.406 19.000 -0.281 0.000 0.800 211 A HN 0.747 nan 8.150 nan 0.000 0.453 212 T N 1.045 115.495 114.554 -0.173 0.000 2.759 212 T HA -0.125 4.224 4.350 -0.001 0.000 0.269 212 T C 1.481 176.115 174.700 -0.111 0.000 1.042 212 T CA 1.432 63.460 62.100 -0.120 0.000 1.140 212 T CB -0.471 68.347 68.868 -0.083 0.000 0.864 212 T HN 0.497 nan 8.240 nan 0.000 0.455 213 L N 0.366 121.524 121.223 -0.109 0.000 2.622 213 L HA 0.099 4.439 4.340 -0.001 0.000 0.233 213 L C 1.775 178.586 176.870 -0.097 0.000 1.156 213 L CA 0.027 54.827 54.840 -0.067 0.000 0.866 213 L CB -0.773 41.272 42.059 -0.025 0.000 0.980 213 L HN 0.176 nan 8.230 nan 0.000 0.448 214 L N 0.139 121.234 121.223 -0.213 0.000 2.217 214 L HA -0.137 4.202 4.340 -0.001 0.000 0.211 214 L C 2.046 178.795 176.870 -0.202 0.000 1.107 214 L CA 1.435 56.063 54.840 -0.353 0.000 0.783 214 L CB -0.670 41.136 42.059 -0.421 0.000 0.919 214 L HN 0.186 nan 8.230 nan 0.000 0.442 215 D N -0.390 119.936 120.400 -0.122 0.000 2.190 215 D HA -0.199 4.440 4.640 -0.001 0.000 0.200 215 D C 0.913 177.192 176.300 -0.034 0.000 0.992 215 D CA 0.754 54.713 54.000 -0.069 0.000 0.854 215 D CB -0.066 40.704 40.800 -0.050 0.000 0.936 215 D HN 0.127 nan 8.370 nan 0.000 0.462 216 N N 0.060 118.746 118.700 -0.023 0.000 2.558 216 N HA 0.030 4.769 4.740 -0.001 0.000 0.233 216 N C -0.042 175.479 175.510 0.019 0.000 1.038 216 N CA -0.289 52.764 53.050 0.006 0.000 0.934 216 N CB 0.834 39.327 38.487 0.010 0.000 1.175 216 N HN 0.005 nan 8.380 nan 0.000 0.512 217 D N 2.667 123.086 120.400 0.032 0.000 2.183 217 D HA -0.167 4.472 4.640 -0.001 0.000 0.203 217 D C 1.332 177.583 176.300 -0.082 0.000 0.969 217 D CA 1.185 55.208 54.000 0.037 0.000 0.842 217 D CB 0.048 40.909 40.800 0.102 0.000 0.957 217 D HN 0.466 nan 8.370 nan 0.000 0.484 218 K N 0.764 121.105 120.400 -0.098 0.000 2.097 218 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 218 K C 2.444 178.971 176.600 -0.121 0.000 1.049 218 K CA 2.151 58.319 56.287 -0.198 0.000 0.933 218 K CB -0.091 32.391 32.500 -0.030 0.000 0.717 218 K HN 0.233 nan 8.250 nan 0.000 0.442 219 K N 0.414 120.793 120.400 -0.034 0.000 2.097 219 K HA -0.154 4.165 4.320 -0.001 0.000 0.205 219 K C 1.755 178.357 176.600 0.004 0.000 1.050 219 K CA 1.532 57.812 56.287 -0.013 0.000 0.938 219 K CB -1.072 31.436 32.500 0.012 0.000 0.718 219 K HN 0.297 nan 8.250 nan 0.000 0.442 220 F N 1.434 121.303 119.950 -0.135 0.000 2.095 220 F HA -0.126 4.400 4.527 -0.001 0.000 0.298 220 F C 1.936 177.629 175.800 -0.178 0.000 1.104 220 F CA 1.233 59.146 58.000 -0.145 0.000 1.232 220 F CB -0.055 38.858 39.000 -0.145 0.000 0.987 220 F HN 0.075 nan 8.300 nan 0.000 0.475 221 I N 0.618 121.026 120.570 -0.270 0.000 2.264 221 I HA -0.281 3.888 4.170 -0.001 0.000 0.248 221 I C 2.080 178.051 176.117 -0.242 0.000 1.111 221 I CA 1.416 62.505 61.300 -0.352 0.000 1.382 221 I CB -1.507 36.258 38.000 -0.392 0.000 1.060 221 I HN 0.162 nan 8.210 nan 0.000 0.418 222 D N 0.536 120.834 120.400 -0.171 0.000 2.123 222 D HA -0.186 4.453 4.640 -0.001 0.000 0.196 222 D C 2.191 178.413 176.300 -0.130 0.000 0.992 222 D CA 1.005 54.943 54.000 -0.103 0.000 0.833 222 D CB -0.225 40.534 40.800 -0.069 0.000 0.954 222 D HN 0.223 nan 8.370 nan 0.000 0.455 223 L N 0.552 121.661 121.223 -0.189 0.000 2.027 223 L HA -0.125 4.214 4.340 -0.001 0.000 0.206 223 L C 1.998 178.714 176.870 -0.257 0.000 1.074 223 L CA 1.179 55.902 54.840 -0.195 0.000 0.745 223 L CB -0.473 41.473 42.059 -0.188 0.000 0.898 223 L HN -0.100 nan 8.230 nan 0.000 0.433 224 I N 0.242 120.549 120.570 -0.439 0.000 2.145 224 I HA -0.348 3.821 4.170 -0.001 0.000 0.244 224 I C 2.504 178.489 176.117 -0.220 0.000 1.075 224 I CA 1.576 62.607 61.300 -0.450 0.000 1.332 224 I CB -1.250 36.301 38.000 -0.749 0.000 1.033 224 I HN 0.368 nan 8.210 nan 0.000 0.410 225 K N -0.026 120.305 120.400 -0.115 0.000 2.025 225 K HA -0.219 4.100 4.320 -0.001 0.000 0.207 225 K C 2.043 178.631 176.600 -0.019 0.000 1.049 225 K CA 1.435 57.731 56.287 0.015 0.000 0.933 225 K CB -0.182 32.358 32.500 0.068 0.000 0.714 225 K HN 0.156 nan 8.250 nan 0.000 0.438 226 E N 1.029 121.200 120.200 -0.048 0.000 2.077 226 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 226 E C 1.404 177.979 176.600 -0.042 0.000 0.989 226 E CA 1.188 57.564 56.400 -0.040 0.000 0.800 226 E CB -0.032 29.640 29.700 -0.047 0.000 0.746 226 E HN 0.039 nan 8.360 nan 0.000 0.452 227 L N 0.466 121.651 121.223 -0.063 0.000 2.591 227 L HA 0.214 4.554 4.340 -0.001 0.000 0.228 227 L C 0.398 177.240 176.870 -0.048 0.000 1.133 227 L CA 0.805 55.610 54.840 -0.059 0.000 0.880 227 L CB -0.387 41.626 42.059 -0.078 0.000 1.033 227 L HN 0.035 nan 8.230 nan 0.000 0.450 228 S N 0.252 115.929 115.700 -0.039 0.000 3.614 228 S HA -0.165 4.304 4.470 -0.001 0.000 0.360 228 S C 0.613 175.196 174.600 -0.028 0.000 1.023 228 S CA -0.024 58.167 58.200 -0.015 0.000 1.114 228 S CB -1.598 61.600 63.200 -0.002 0.000 0.907 228 S HN 0.164 nan 8.310 nan 0.000 0.470 229 I N 2.331 122.858 120.570 -0.073 0.000 2.710 229 I HA 0.061 4.230 4.170 -0.001 0.000 0.286 229 I C 1.380 177.462 176.117 -0.059 0.000 1.181 229 I CA 0.408 61.658 61.300 -0.084 0.000 1.430 229 I CB 0.569 38.474 38.000 -0.160 0.000 1.367 229 I HN 0.522 nan 8.210 nan 0.000 0.577 230 D N 1.664 122.046 120.400 -0.030 0.000 2.514 230 D HA 0.105 4.744 4.640 -0.001 0.000 0.225 230 D C -0.202 176.091 176.300 -0.011 0.000 1.159 230 D CA -0.148 53.847 54.000 -0.009 0.000 0.823 230 D CB 0.534 41.339 40.800 0.009 0.000 1.097 230 D HN 0.274 nan 8.370 nan 0.000 0.519 231 S N -0.145 115.545 115.700 -0.018 0.000 2.548 231 S HA 0.585 5.054 4.470 -0.001 0.000 0.276 231 S C -1.031 173.562 174.600 -0.012 0.000 1.129 231 S CA -0.708 57.486 58.200 -0.011 0.000 0.931 231 S CB 1.588 64.789 63.200 0.001 0.000 1.068 231 S HN 0.176 nan 8.310 nan 0.000 0.480 232 I N 3.143 123.707 120.570 -0.010 0.000 2.468 232 I HA 0.456 4.626 4.170 -0.001 0.000 0.285 232 I C -1.085 175.028 176.117 -0.006 0.000 1.039 232 I CA -0.491 60.811 61.300 0.003 0.000 1.074 232 I CB 1.447 39.462 38.000 0.025 0.000 1.228 232 I HN 0.478 nan 8.210 nan 0.000 0.436 233 I N 5.376 125.941 120.570 -0.007 0.000 2.339 233 I HA 0.385 4.554 4.170 -0.001 0.000 0.290 233 I C -0.461 175.643 176.117 -0.021 0.000 0.994 233 I CA -0.402 60.887 61.300 -0.018 0.000 1.191 233 I CB 1.406 39.387 38.000 -0.032 0.000 1.343 233 I HN 0.521 nan 8.210 nan 0.000 0.458 234 C N 3.551 122.835 119.300 -0.027 0.000 2.376 234 C HA 0.242 4.702 4.460 -0.001 0.000 0.335 234 C C 1.913 176.873 174.990 -0.051 0.000 1.229 234 C CA -0.421 58.565 59.018 -0.054 0.000 1.867 234 C CB 1.444 29.142 27.740 -0.071 0.000 2.319 234 C HN 0.903 nan 8.230 nan 0.000 0.515 235 S N 2.064 117.695 115.700 -0.114 0.000 2.400 235 S HA -0.113 4.356 4.470 -0.001 0.000 0.232 235 S C 0.709 175.273 174.600 -0.060 0.000 1.025 235 S CA 1.725 59.837 58.200 -0.148 0.000 0.993 235 S CB -0.339 62.591 63.200 -0.450 0.000 0.808 235 S HN 0.951 nan 8.310 nan 0.000 0.478 236 N N -0.714 117.949 118.700 -0.063 0.000 3.204 236 N HA 0.278 5.017 4.740 -0.001 0.000 0.285 236 N C -0.778 174.722 175.510 -0.017 0.000 1.536 236 N CA -0.673 52.385 53.050 0.013 0.000 0.832 236 N CB -0.019 38.477 38.487 0.016 0.000 1.645 236 N HN -0.329 nan 8.380 nan 0.000 0.586 237 D N -0.288 120.107 120.400 -0.009 0.000 2.234 237 D HA 0.118 4.757 4.640 -0.001 0.000 0.205 237 D C 1.675 177.924 176.300 -0.085 0.000 0.962 237 D CA 0.663 54.635 54.000 -0.047 0.000 0.855 237 D CB -0.020 40.766 40.800 -0.024 0.000 0.951 237 D HN 0.454 nan 8.370 nan 0.000 0.500 238 L N 0.285 121.486 121.223 -0.037 0.000 2.046 238 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 238 L C 2.449 179.263 176.870 -0.093 0.000 1.077 238 L CA 0.770 55.588 54.840 -0.037 0.000 0.747 238 L CB -0.409 41.664 42.059 0.024 0.000 0.896 238 L HN 0.058 nan 8.230 nan 0.000 0.432 239 L N -0.411 120.746 121.223 -0.110 0.000 2.056 239 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 239 L C 2.940 179.720 176.870 -0.150 0.000 1.078 239 L CA 1.174 55.925 54.840 -0.148 0.000 0.749 239 L CB -0.978 40.979 42.059 -0.170 0.000 0.901 239 L HN 0.242 nan 8.230 nan 0.000 0.433 240 A N 0.624 123.367 122.820 -0.129 0.000 1.902 240 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 240 A C 2.227 179.717 177.584 -0.157 0.000 1.181 240 A CA 1.526 53.490 52.037 -0.123 0.000 0.623 240 A CB -0.617 18.321 19.000 -0.104 0.000 0.818 240 A HN 0.318 nan 8.150 nan 0.000 0.443 241 I N -0.200 120.240 120.570 -0.218 0.000 2.179 241 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 241 I C 2.457 178.449 176.117 -0.208 0.000 1.088 241 I CA 1.542 62.656 61.300 -0.310 0.000 1.357 241 I CB -0.372 37.258 38.000 -0.618 0.000 1.051 241 I HN 0.397 nan 8.210 nan 0.000 0.409 242 N N 0.831 119.431 118.700 -0.167 0.000 2.043 242 N HA -0.165 4.574 4.740 -0.001 0.000 0.193 242 N C 1.821 177.247 175.510 -0.139 0.000 1.037 242 N CA 1.581 54.555 53.050 -0.127 0.000 0.851 242 N CB -0.355 38.047 38.487 -0.141 0.000 1.027 242 N HN 0.087 nan 8.380 nan 0.000 0.422 243 V N 0.851 120.661 119.914 -0.173 0.000 2.332 243 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 243 V C 2.411 178.483 176.094 -0.037 0.000 1.055 243 V CA 1.585 63.797 62.300 -0.146 0.000 1.038 243 V CB -0.703 31.050 31.823 -0.116 0.000 0.651 243 V HN 0.358 nan 8.190 nan 0.000 0.450 244 L N 1.248 122.436 121.223 -0.059 0.000 2.012 244 L HA -0.081 4.258 4.340 -0.001 0.000 0.210 244 L C 2.349 179.218 176.870 -0.002 0.000 1.073 244 L CA 2.591 57.409 54.840 -0.036 0.000 0.748 244 L CB -1.341 40.672 42.059 -0.076 0.000 0.891 244 L HN 0.272 nan 8.230 nan 0.000 0.431 245 G N -0.414 108.378 108.800 -0.013 0.000 2.418 245 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 245 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 245 G C 1.628 176.564 174.900 0.060 0.000 1.158 245 G CA 1.155 46.266 45.100 0.019 0.000 0.771 245 G HN 0.491 nan 8.290 nan 0.000 0.545 246 I N 1.050 121.662 120.570 0.070 0.000 2.179 246 I HA -0.188 3.981 4.170 -0.001 0.000 0.242 246 I C 2.985 179.267 176.117 0.274 0.000 1.088 246 I CA 1.411 62.816 61.300 0.176 0.000 1.357 246 I CB -0.377 37.697 38.000 0.122 0.000 1.051 246 I HN 0.192 nan 8.210 nan 0.000 0.409 247 V N -1.507 118.520 119.914 0.188 0.000 2.427 247 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 247 V C 2.145 178.408 176.094 0.282 0.000 1.051 247 V CA 1.386 63.804 62.300 0.197 0.000 1.048 247 V CB -0.994 30.825 31.823 -0.007 0.000 0.666 247 V HN 0.449 nan 8.190 nan 0.000 0.456 248 Q N 0.392 120.277 119.800 0.141 0.000 2.079 248 Q HA -0.164 4.175 4.340 -0.001 0.000 0.200 248 Q C 2.529 178.485 176.000 -0.074 0.000 0.974 248 Q CA 1.863 57.705 55.803 0.063 0.000 0.840 248 Q CB -0.277 28.481 28.738 0.032 0.000 0.898 248 Q HN 0.711 nan 8.270 nan 0.000 0.430 249 R N -0.117 120.344 120.500 -0.064 0.000 2.152 249 R HA -0.155 4.184 4.340 -0.001 0.000 0.232 249 R C 0.673 176.641 176.300 -0.553 0.000 1.117 249 R CA 1.216 57.160 56.100 -0.260 0.000 0.981 249 R CB 0.071 30.304 30.300 -0.110 0.000 0.870 249 R HN 0.263 nan 8.270 nan 0.000 0.451 250 Y N -0.399 119.839 120.300 -0.103 0.000 2.571 250 Y HA 0.165 4.715 4.550 -0.001 0.000 0.275 250 Y C -0.476 175.439 175.900 0.025 0.000 1.179 250 Y CA 0.059 58.177 58.100 0.030 0.000 1.242 250 Y CB 0.162 38.778 38.460 0.259 0.000 1.126 250 Y HN 0.247 nan 8.280 nan 0.000 0.524 251 H N -2.814 116.346 119.070 0.151 0.000 2.886 251 H HA -0.188 4.368 4.556 -0.001 0.000 0.294 251 H C -0.806 174.456 175.328 -0.109 0.000 1.246 251 H CA 0.077 56.126 56.048 0.001 0.000 1.142 251 H CB -2.394 27.326 29.762 -0.071 0.000 1.358 251 H HN 0.219 nan 8.280 nan 0.000 0.406 252 F N 0.644 120.651 119.950 0.094 0.000 2.385 252 F HA 0.331 4.857 4.527 -0.001 0.000 0.336 252 F C 0.954 176.780 175.800 0.044 0.000 1.100 252 F CA -0.646 57.394 58.000 0.067 0.000 1.116 252 F CB 0.952 39.981 39.000 0.048 0.000 1.166 252 F HN -0.044 nan 8.300 nan 0.000 0.511 253 K N 2.291 122.803 120.400 0.186 0.000 2.227 253 K HA 0.524 4.843 4.320 -0.001 0.000 0.280 253 K C -1.541 175.115 176.600 0.093 0.000 1.041 253 K CA -0.227 56.125 56.287 0.107 0.000 0.905 253 K CB 0.848 33.386 32.500 0.064 0.000 1.068 253 K HN 0.416 nan 8.250 nan 0.000 0.470 254 V N 8.109 128.049 119.914 0.043 0.000 2.417 254 V HA 0.407 4.526 4.120 -0.001 0.000 0.291 254 V C -1.647 174.424 176.094 -0.038 0.000 1.024 254 V CA -1.343 60.960 62.300 0.005 0.000 0.861 254 V CB 1.743 33.555 31.823 -0.018 0.000 0.985 254 V HN 0.897 nan 8.190 nan 0.000 0.436 255 P HA 0.146 nan 4.420 nan 0.000 0.261 255 P C 1.012 178.320 177.300 0.014 0.000 1.268 255 P CA 0.372 63.468 63.100 -0.006 0.000 0.833 255 P CB 0.808 32.500 31.700 -0.013 0.000 1.231 256 A N 1.176 124.008 122.820 0.019 0.000 1.902 256 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 256 A C 2.205 179.813 177.584 0.041 0.000 1.181 256 A CA 1.561 53.614 52.037 0.026 0.000 0.623 256 A CB -0.926 18.088 19.000 0.024 0.000 0.818 256 A HN 0.170 nan 8.150 nan 0.000 0.443 257 E N -1.166 119.074 120.200 0.066 0.000 2.042 257 E HA 0.193 4.542 4.350 -0.001 0.000 0.189 257 E C -0.166 176.487 176.600 0.089 0.000 0.974 257 E CA 0.500 56.962 56.400 0.103 0.000 0.806 257 E CB 0.101 29.908 29.700 0.178 0.000 0.769 257 E HN 0.531 nan 8.360 nan 0.000 0.451 258 I N 1.898 122.515 120.570 0.077 0.000 2.447 258 I HA 0.130 4.299 4.170 -0.001 0.000 0.287 258 I C -0.576 175.546 176.117 0.007 0.000 1.023 258 I CA -0.731 60.581 61.300 0.021 0.000 1.083 258 I CB 1.783 39.763 38.000 -0.034 0.000 1.245 258 I HN 0.049 nan 8.210 nan 0.000 0.434 259 Q N 6.881 126.680 119.800 -0.002 0.000 2.222 259 Q HA 0.822 5.161 4.340 -0.001 0.000 0.252 259 Q C -1.286 174.704 176.000 -0.017 0.000 0.926 259 Q CA -0.706 55.091 55.803 -0.009 0.000 0.899 259 Q CB 2.696 31.432 28.738 -0.003 0.000 1.250 259 Q HN 0.570 nan 8.270 nan 0.000 0.441 260 I N 2.335 122.890 120.570 -0.025 0.000 2.619 260 I HA 0.526 4.695 4.170 -0.001 0.000 0.292 260 I C -1.064 175.029 176.117 -0.039 0.000 1.100 260 I CA -1.026 60.255 61.300 -0.031 0.000 1.043 260 I CB 2.333 40.309 38.000 -0.039 0.000 1.239 260 I HN 0.738 nan 8.210 nan 0.000 0.420 261 I N 3.714 124.262 120.570 -0.037 0.000 2.582 261 I HA 0.740 4.909 4.170 -0.001 0.000 0.292 261 I C -0.060 176.039 176.117 -0.031 0.000 1.066 261 I CA -0.070 61.204 61.300 -0.043 0.000 1.053 261 I CB 1.838 39.812 38.000 -0.044 0.000 1.241 261 I HN 0.680 nan 8.210 nan 0.000 0.421 262 G N 4.904 113.683 108.800 -0.035 0.000 2.940 262 G HA2 0.470 4.429 3.960 -0.001 0.000 0.164 262 G HA3 0.470 4.429 3.960 -0.001 0.000 0.164 262 G C -1.927 173.018 174.900 0.076 0.000 1.326 262 G CA -0.314 44.785 45.100 -0.002 0.000 1.020 262 G HN 0.583 nan 8.290 nan 0.000 0.586 263 Y N -1.568 118.681 120.300 -0.086 0.000 2.521 263 Y HA 0.381 4.931 4.550 -0.001 0.000 0.326 263 Y C -0.433 175.397 175.900 -0.117 0.000 1.176 263 Y CA -0.145 57.900 58.100 -0.091 0.000 1.079 263 Y CB 1.994 40.404 38.460 -0.083 0.000 1.341 263 Y HN 0.642 nan 8.280 nan 0.000 0.456 264 D N 1.209 121.571 120.400 -0.063 0.000 1.643 264 D HA -0.215 4.425 4.640 -0.001 0.000 0.227 264 D C -0.166 176.150 176.300 0.027 0.000 1.028 264 D CA 1.240 55.232 54.000 -0.014 0.000 1.202 264 D CB -1.022 39.757 40.800 -0.035 0.000 1.422 264 D HN 0.568 nan 8.370 nan 0.000 0.710 265 N N 0.778 119.467 118.700 -0.019 0.000 2.727 265 N HA -0.193 4.546 4.740 -0.001 0.000 0.251 265 N C -0.110 175.438 175.510 0.063 0.000 1.040 265 N CA 1.076 54.128 53.050 0.003 0.000 0.712 265 N CB -1.609 36.869 38.487 -0.015 0.000 0.912 265 N HN 0.739 nan 8.380 nan 0.000 0.545 266 I N -2.950 117.671 120.570 0.084 0.000 2.945 266 I HA 0.387 4.556 4.170 -0.001 0.000 0.292 266 I C -1.121 175.068 176.117 0.120 0.000 1.093 266 I CA -1.768 59.605 61.300 0.123 0.000 1.336 266 I CB 0.679 38.770 38.000 0.152 0.000 1.435 266 I HN -0.153 nan 8.210 nan 0.000 0.593 267 P HA -0.182 nan 4.420 nan 0.000 0.216 267 P C 1.559 178.975 177.300 0.194 0.000 1.150 267 P CA 1.258 64.430 63.100 0.120 0.000 0.837 267 P CB -0.121 31.631 31.700 0.087 0.000 0.786 268 F N 1.551 121.518 119.950 0.030 0.000 2.184 268 F HA -0.206 4.320 4.527 -0.001 0.000 0.301 268 F C 2.088 177.903 175.800 0.024 0.000 1.076 268 F CA 1.747 59.764 58.000 0.027 0.000 1.295 268 F CB -1.253 37.763 39.000 0.027 0.000 1.026 268 F HN 0.004 nan 8.300 nan 0.000 0.494 269 S N -0.478 115.295 115.700 0.122 0.000 2.442 269 S HA -0.173 4.296 4.470 -0.001 0.000 0.236 269 S C 1.488 176.108 174.600 0.033 0.000 1.007 269 S CA 1.252 59.448 58.200 -0.008 0.000 0.965 269 S CB -0.659 62.528 63.200 -0.021 0.000 0.773 269 S HN 0.632 nan 8.310 nan 0.000 0.504 270 E N 0.291 120.542 120.200 0.085 0.000 2.479 270 E HA 0.233 4.582 4.350 -0.001 0.000 0.193 270 E C 1.298 177.968 176.600 0.116 0.000 1.049 270 E CA 0.188 56.637 56.400 0.081 0.000 0.870 270 E CB -0.106 29.635 29.700 0.069 0.000 0.944 270 E HN 0.629 nan 8.360 nan 0.000 0.492 271 M N 0.664 120.370 119.600 0.177 0.000 2.414 271 M HA 0.047 4.526 4.480 -0.001 0.000 0.251 271 M C 0.938 177.373 176.300 0.226 0.000 1.116 271 M CA 0.295 55.722 55.300 0.212 0.000 1.056 271 M CB 0.548 33.314 32.600 0.278 0.000 1.388 271 M HN -0.027 nan 8.290 nan 0.000 0.487 272 T N -1.601 113.059 114.554 0.176 0.000 2.874 272 T HA 0.261 4.611 4.350 -0.001 0.000 0.281 272 T C -1.052 173.760 174.700 0.186 0.000 0.994 272 T CA -0.380 61.805 62.100 0.141 0.000 1.015 272 T CB 1.418 70.282 68.868 -0.008 0.000 1.028 272 T HN 0.164 nan 8.240 nan 0.000 0.523 273 Y N 2.644 122.965 120.300 0.035 0.000 2.332 273 Y HA 0.472 5.022 4.550 -0.000 0.000 0.326 273 Y C -2.502 173.411 175.900 0.022 0.000 0.978 273 Y CA -2.646 55.471 58.100 0.028 0.000 1.205 273 Y CB 1.400 39.880 38.460 0.033 0.000 1.131 273 Y HN 0.598 nan 8.280 nan 0.000 0.462 274 P HA 0.133 nan 4.420 nan 0.000 0.274 274 P C -1.013 176.225 177.300 -0.103 0.000 1.246 274 P CA -0.245 62.596 63.100 -0.432 0.000 0.795 274 P CB 1.175 32.651 31.700 -0.373 0.000 1.006 275 Q N 0.100 119.892 119.800 -0.013 0.000 2.421 275 Q HA 0.248 4.587 4.340 -0.001 0.000 0.255 275 Q C 0.036 176.016 176.000 -0.033 0.000 1.013 275 Q CA -0.299 55.512 55.803 0.014 0.000 0.895 275 Q CB 0.444 29.210 28.738 0.046 0.000 1.271 275 Q HN 0.370 nan 8.270 nan 0.000 0.460 276 I N 2.258 122.800 120.570 -0.046 0.000 2.325 276 I HA 0.073 4.243 4.170 -0.001 0.000 0.291 276 I C 0.203 176.284 176.117 -0.061 0.000 1.019 276 I CA -0.007 61.251 61.300 -0.069 0.000 1.302 276 I CB 1.034 38.971 38.000 -0.104 0.000 1.401 276 I HN 0.583 nan 8.210 nan 0.000 0.485 277 T N 5.588 120.104 114.554 -0.063 0.000 2.902 277 T HA 0.213 4.562 4.350 -0.001 0.000 0.301 277 T C 0.457 175.093 174.700 -0.106 0.000 1.012 277 T CA 0.477 62.527 62.100 -0.084 0.000 1.151 277 T CB 0.707 69.527 68.868 -0.079 0.000 0.946 277 T HN 0.773 nan 8.240 nan 0.000 0.542 278 T N 2.060 116.530 114.554 -0.140 0.000 2.681 278 T HA 0.622 4.971 4.350 -0.001 0.000 0.296 278 T C -1.755 172.794 174.700 -0.252 0.000 1.157 278 T CA -0.806 61.198 62.100 -0.161 0.000 1.025 278 T CB 0.943 69.739 68.868 -0.120 0.000 1.441 278 T HN 0.323 nan 8.240 nan 0.000 0.504 279 I N 3.052 123.391 120.570 -0.384 0.000 2.410 279 I HA 0.339 4.508 4.170 -0.001 0.000 0.286 279 I C -0.117 175.736 176.117 -0.441 0.000 1.009 279 I CA -0.714 60.272 61.300 -0.524 0.000 1.111 279 I CB 1.353 38.757 38.000 -0.994 0.000 1.262 279 I HN 0.721 nan 8.210 nan 0.000 0.443 280 D N 6.688 126.948 120.400 -0.232 0.000 2.383 280 D HA 0.075 4.715 4.640 -0.001 0.000 0.252 280 D C 0.331 176.583 176.300 -0.080 0.000 1.166 280 D CA 0.119 54.054 54.000 -0.108 0.000 0.879 280 D CB 1.175 41.947 40.800 -0.047 0.000 1.164 280 D HN 0.668 nan 8.370 nan 0.000 0.462 281 Q N 1.223 121.038 119.800 0.025 0.000 2.182 281 Q HA 0.225 4.564 4.340 -0.001 0.000 0.270 281 Q C -0.357 175.751 176.000 0.181 0.000 0.861 281 Q CA -0.640 55.230 55.803 0.112 0.000 1.098 281 Q CB 0.284 29.146 28.738 0.207 0.000 1.188 281 Q HN 0.287 nan 8.270 nan 0.000 0.464 282 S N 0.036 115.825 115.700 0.149 0.000 3.628 282 S HA -0.278 4.192 4.470 -0.001 0.000 0.373 282 S C 1.146 175.867 174.600 0.203 0.000 0.968 282 S CA 0.443 58.748 58.200 0.174 0.000 1.215 282 S CB -1.410 61.899 63.200 0.183 0.000 0.912 282 S HN 0.789 nan 8.310 nan 0.000 0.495 283 A N 0.483 123.423 122.820 0.199 0.000 1.883 283 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 283 A C 1.478 179.097 177.584 0.058 0.000 1.186 283 A CA 2.081 54.176 52.037 0.097 0.000 0.624 283 A CB -0.681 18.337 19.000 0.030 0.000 0.822 283 A HN 0.841 nan 8.150 nan 0.000 0.444 284 Y N -0.483 119.835 120.300 0.029 0.000 2.128 284 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 284 Y C 2.481 178.426 175.900 0.076 0.000 1.154 284 Y CA 2.393 60.514 58.100 0.036 0.000 1.149 284 Y CB -0.516 37.975 38.460 0.052 0.000 0.976 284 Y HN 0.576 nan 8.280 nan 0.000 0.505 285 H N -0.359 118.792 119.070 0.134 0.000 2.423 285 H HA -0.140 4.415 4.556 -0.001 0.000 0.297 285 H C 2.376 177.691 175.328 -0.021 0.000 1.075 285 H CA 1.173 57.255 56.048 0.056 0.000 1.342 285 H CB -0.104 29.726 29.762 0.113 0.000 1.395 285 H HN 0.422 nan 8.280 nan 0.000 0.530 286 L N 0.090 121.298 121.223 -0.024 0.000 2.013 286 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 286 L C 2.756 179.538 176.870 -0.148 0.000 1.073 286 L CA 1.498 56.295 54.840 -0.072 0.000 0.753 286 L CB -0.721 41.348 42.059 0.017 0.000 0.890 286 L HN 0.388 nan 8.230 nan 0.000 0.432 287 G N -0.947 107.745 108.800 -0.181 0.000 2.446 287 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.217 287 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.217 287 G C 1.327 176.072 174.900 -0.259 0.000 1.168 287 G CA 0.768 45.734 45.100 -0.224 0.000 0.771 287 G HN 0.466 nan 8.290 nan 0.000 0.551 288 E N -0.106 119.905 120.200 -0.315 0.000 2.085 288 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 288 E C 2.509 178.954 176.600 -0.258 0.000 0.994 288 E CA 0.764 57.007 56.400 -0.262 0.000 0.801 288 E CB -0.105 29.495 29.700 -0.168 0.000 0.743 288 E HN 0.318 nan 8.360 nan 0.000 0.453 289 I N 1.129 121.498 120.570 -0.335 0.000 2.252 289 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 289 I C 2.454 178.454 176.117 -0.195 0.000 1.102 289 I CA 0.945 62.078 61.300 -0.277 0.000 1.385 289 I CB -1.551 36.275 38.000 -0.291 0.000 1.064 289 I HN -0.007 nan 8.210 nan 0.000 0.414 290 A N 0.355 123.068 122.820 -0.177 0.000 1.883 290 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 290 A C 2.609 180.087 177.584 -0.178 0.000 1.186 290 A CA 2.218 54.166 52.037 -0.148 0.000 0.624 290 A CB -1.234 17.697 19.000 -0.116 0.000 0.822 290 A HN 0.287 nan 8.150 nan 0.000 0.444 291 V N -0.280 119.515 119.914 -0.199 0.000 2.548 291 V HA -0.148 3.971 4.120 -0.001 0.000 0.249 291 V C 2.384 178.323 176.094 -0.258 0.000 1.055 291 V CA 2.806 64.963 62.300 -0.237 0.000 1.065 291 V CB -0.527 31.151 31.823 -0.241 0.000 0.681 291 V HN 0.528 nan 8.190 nan 0.000 0.462 292 S N -0.340 115.225 115.700 -0.224 0.000 2.356 292 S HA -0.263 4.206 4.470 -0.001 0.000 0.223 292 S C 1.914 176.406 174.600 -0.180 0.000 1.032 292 S CA 1.950 60.027 58.200 -0.206 0.000 1.005 292 S CB -0.452 62.655 63.200 -0.155 0.000 0.867 292 S HN 0.732 nan 8.310 nan 0.000 0.449 293 Q N 0.178 119.879 119.800 -0.165 0.000 2.084 293 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 293 Q C 2.257 178.152 176.000 -0.176 0.000 0.978 293 Q CA 1.131 56.843 55.803 -0.152 0.000 0.844 293 Q CB -0.263 28.390 28.738 -0.143 0.000 0.898 293 Q HN 0.407 nan 8.270 nan 0.000 0.426 294 L N 0.258 121.361 121.223 -0.200 0.000 2.083 294 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 294 L C 1.926 178.668 176.870 -0.214 0.000 1.083 294 L CA 1.607 56.319 54.840 -0.214 0.000 0.752 294 L CB -0.184 41.739 42.059 -0.227 0.000 0.899 294 L HN 0.196 nan 8.230 nan 0.000 0.433 295 L N -1.733 119.346 121.223 -0.241 0.000 2.316 295 L HA 0.403 4.742 4.340 -0.001 0.000 0.207 295 L C 1.173 177.952 176.870 -0.152 0.000 1.070 295 L CA 0.322 55.023 54.840 -0.232 0.000 0.820 295 L CB -0.565 41.291 42.059 -0.338 0.000 0.992 295 L HN 0.428 nan 8.230 nan 0.000 0.466 311 L N 2.381 123.615 121.223 0.017 0.000 2.307 311 L HA 0.774 5.113 4.340 -0.001 0.000 0.284 311 L C 0.359 177.208 176.870 -0.034 0.000 1.023 311 L CA -0.422 54.409 54.840 -0.015 0.000 0.810 311 L CB 2.097 44.150 42.059 -0.010 0.000 1.231 311 L HN 0.884 nan 8.230 nan 0.000 0.423 312 T N -0.038 114.476 114.554 -0.066 0.000 2.881 312 T HA 0.485 4.834 4.350 -0.001 0.000 0.291 312 T C -0.376 174.253 174.700 -0.118 0.000 0.990 312 T CA -0.716 61.346 62.100 -0.062 0.000 0.976 312 T CB 1.459 70.308 68.868 -0.032 0.000 0.970 312 T HN 0.116 nan 8.240 nan 0.000 0.438 313 V N 5.116 124.955 119.914 -0.125 0.000 2.485 313 V HA 0.202 4.322 4.120 -0.001 0.000 0.287 313 V C 0.650 176.620 176.094 -0.206 0.000 1.022 313 V CA -0.199 61.960 62.300 -0.236 0.000 1.067 313 V CB -0.067 31.558 31.823 -0.330 0.000 0.967 313 V HN 0.785 nan 8.190 nan 0.000 0.479 314 K N 5.364 125.637 120.400 -0.212 0.000 2.266 314 K HA 0.330 4.649 4.320 -0.001 0.000 0.274 314 K C -0.214 176.292 176.600 -0.157 0.000 1.090 314 K CA -0.402 55.812 56.287 -0.121 0.000 0.925 314 K CB 0.452 32.905 32.500 -0.078 0.000 1.225 314 K HN 0.663 nan 8.250 nan 0.000 0.458 315 H N 3.451 122.504 119.070 -0.029 0.000 2.819 315 H HA 0.242 4.797 4.556 -0.001 0.000 0.303 315 H C 0.386 175.703 175.328 -0.018 0.000 1.058 315 H CA 0.367 56.400 56.048 -0.024 0.000 1.471 315 H CB 0.998 30.749 29.762 -0.019 0.000 1.480 315 H HN 0.353 nan 8.280 nan 0.000 0.517 316 R N 0.571 121.115 120.500 0.072 0.000 2.906 316 R HA 0.246 4.585 4.340 -0.001 0.000 0.258 316 R C 1.319 177.631 176.300 0.020 0.000 1.156 316 R CA -0.582 55.540 56.100 0.037 0.000 0.996 316 R CB 0.651 30.957 30.300 0.009 0.000 1.259 316 R HN 0.637 nan 8.270 nan 0.000 0.462 317 G N -0.125 108.675 108.800 -0.001 0.000 2.498 317 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.219 317 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.219 317 G C 1.097 175.963 174.900 -0.057 0.000 1.119 317 G CA 1.155 46.235 45.100 -0.033 0.000 0.766 317 G HN 0.522 nan 8.290 nan 0.000 0.552 318 S N -0.140 115.528 115.700 -0.053 0.000 2.603 318 S HA 0.150 4.619 4.470 -0.001 0.000 0.220 318 S C 0.927 175.507 174.600 -0.033 0.000 0.967 318 S CA 0.654 58.819 58.200 -0.059 0.000 0.920 318 S CB -0.197 62.964 63.200 -0.065 0.000 0.773 318 S HN 0.364 nan 8.310 nan 0.000 0.529 319 T N -0.659 113.886 114.554 -0.014 0.000 2.924 319 T HA 0.646 4.995 4.350 -0.001 0.000 0.291 319 T C -0.324 174.385 174.700 0.015 0.000 1.045 319 T CA -1.128 60.974 62.100 0.004 0.000 1.015 319 T CB 1.828 70.707 68.868 0.018 0.000 1.103 319 T HN 0.172 nan 8.240 nan 0.000 0.496 320 R N 0.000 120.511 120.500 0.018 0.000 2.786 320 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 320 R CA 0.000 56.110 56.100 0.016 0.000 0.921 320 R CB 0.000 30.308 30.300 0.013 0.000 0.687 320 R HN 0.000 nan 8.270 nan 0.000 0.535