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 3da0_1_B DATA FIRST_RESID 34 DATA SEQUENCE NVVHKTGDET IAGKKTFTGN VEVNGSLTLP VQTLTVEAGN GLQLQLTKKN DATA SEQUENCE NDLVIVRFFG SVSNIQKGWN MSGTWVDRPF RPAAVQSLVG HFAGRDTSFH DATA SEQUENCE IDINPNGSIT WWGANIDKTP IATRGNGSYF IKHHH 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 34 N HA 0.000 nan 4.740 nan 0.000 0.220 34 N C 0.000 175.489 175.510 -0.035 0.000 1.280 34 N CA 0.000 53.051 53.050 0.001 0.000 0.885 34 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 35 V N 0.805 120.675 119.914 -0.073 0.000 2.680 35 V HA 0.555 4.679 4.120 0.007 0.000 0.309 35 V C -0.007 175.889 176.094 -0.331 0.000 1.052 35 V CA -0.839 61.343 62.300 -0.196 0.000 0.908 35 V CB 2.065 33.744 31.823 -0.240 0.000 1.001 35 V HN -0.047 nan 8.190 nan 0.000 0.431 36 V N 4.623 124.388 119.914 -0.249 0.000 2.530 36 V HA 0.340 4.464 4.120 0.007 0.000 0.282 36 V C -0.167 175.761 176.094 -0.276 0.000 1.048 36 V CA -0.359 61.838 62.300 -0.171 0.000 0.997 36 V CB 0.628 32.423 31.823 -0.047 0.000 0.987 36 V HN 0.911 nan 8.190 nan 0.000 0.477 37 H N 2.468 121.549 119.070 0.020 0.000 2.595 37 H HA 0.432 4.992 4.556 0.007 0.000 0.346 37 H C 0.487 175.827 175.328 0.020 0.000 1.181 37 H CA -0.857 55.201 56.048 0.017 0.000 1.242 37 H CB 1.143 30.913 29.762 0.013 0.000 1.652 37 H HN 0.430 nan 8.280 nan 0.000 0.548 38 K N 0.341 120.832 120.400 0.153 0.000 2.505 38 K HA 0.053 4.377 4.320 0.007 0.000 0.192 38 K C -0.146 176.498 176.600 0.073 0.000 1.025 38 K CA 0.467 56.806 56.287 0.087 0.000 1.086 38 K CB 0.141 32.679 32.500 0.063 0.000 0.840 38 K HN 0.701 nan 8.250 nan 0.000 0.514 39 T N -3.606 111.000 114.554 0.088 0.000 2.841 39 T HA 0.654 5.009 4.350 0.007 0.000 0.296 39 T C 0.013 174.740 174.700 0.045 0.000 1.166 39 T CA -0.432 61.696 62.100 0.046 0.000 1.007 39 T CB 2.124 71.002 68.868 0.017 0.000 1.253 39 T HN 0.177 nan 8.240 nan 0.000 0.511 40 G N 0.985 109.798 108.800 0.021 0.000 2.705 40 G HA2 0.083 4.047 3.960 0.007 0.000 0.686 40 G HA3 0.083 4.047 3.960 0.007 0.000 0.686 40 G C -1.299 173.619 174.900 0.030 0.000 1.285 40 G CA -0.733 44.374 45.100 0.013 0.000 0.800 40 G HN 0.963 nan 8.290 nan 0.000 0.611 41 D N 1.850 122.262 120.400 0.021 0.000 2.343 41 D HA 0.507 5.152 4.640 0.007 0.000 0.255 41 D C 0.727 177.048 176.300 0.035 0.000 1.187 41 D CA 0.675 54.690 54.000 0.025 0.000 0.875 41 D CB 0.982 41.791 40.800 0.016 0.000 1.136 41 D HN 0.545 nan 8.370 nan 0.000 0.469 42 E N 0.565 120.792 120.200 0.044 0.000 2.383 42 E HA 0.415 4.770 4.350 0.007 0.000 0.275 42 E C -0.880 175.746 176.600 0.043 0.000 0.918 42 E CA -0.870 55.562 56.400 0.053 0.000 0.764 42 E CB 2.022 31.771 29.700 0.082 0.000 1.252 42 E HN 0.150 nan 8.360 nan 0.000 0.449 43 T N 1.860 116.438 114.554 0.039 0.000 2.824 43 T HA 0.556 4.911 4.350 0.007 0.000 0.280 43 T C -0.252 174.468 174.700 0.032 0.000 0.995 43 T CA -0.432 61.688 62.100 0.033 0.000 1.009 43 T CB 0.425 69.309 68.868 0.026 0.000 0.955 43 T HN 0.254 nan 8.240 nan 0.000 0.452 44 I N 2.612 123.201 120.570 0.032 0.000 2.468 44 I HA 0.558 4.732 4.170 0.007 0.000 0.284 44 I C 0.173 176.304 176.117 0.023 0.000 1.038 44 I CA -0.924 60.394 61.300 0.029 0.000 1.083 44 I CB 1.420 39.446 38.000 0.043 0.000 1.223 44 I HN 0.659 nan 8.210 nan 0.000 0.443 45 A N 4.568 127.396 122.820 0.012 0.000 2.269 45 A HA 0.971 5.295 4.320 0.007 0.000 0.319 45 A C 0.333 177.916 177.584 -0.001 0.000 1.110 45 A CA 0.018 52.060 52.037 0.008 0.000 0.847 45 A CB 1.065 20.069 19.000 0.005 0.000 1.161 45 A HN 1.102 nan 8.150 nan 0.000 0.497 46 G N -0.045 108.753 108.800 -0.002 0.000 2.650 46 G HA2 0.012 3.976 3.960 0.007 0.000 0.686 46 G HA3 0.012 3.976 3.960 0.007 0.000 0.686 46 G C -0.426 174.467 174.900 -0.013 0.000 1.205 46 G CA -0.191 44.902 45.100 -0.013 0.000 0.781 46 G HN 0.978 nan 8.290 nan 0.000 0.648 47 K N 1.085 121.474 120.400 -0.019 0.000 2.349 47 K HA 0.319 4.643 4.320 0.007 0.000 0.289 47 K C -0.230 176.341 176.600 -0.049 0.000 1.064 47 K CA -0.303 55.972 56.287 -0.020 0.000 0.947 47 K CB 0.179 32.667 32.500 -0.019 0.000 1.007 47 K HN 0.289 nan 8.250 nan 0.000 0.478 48 K N 3.399 123.771 120.400 -0.048 0.000 2.265 48 K HA 0.225 4.550 4.320 0.007 0.000 0.267 48 K C -0.832 175.677 176.600 -0.152 0.000 0.994 48 K CA -0.569 55.626 56.287 -0.153 0.000 0.860 48 K CB 1.917 34.323 32.500 -0.155 0.000 1.099 48 K HN 0.479 nan 8.250 nan 0.000 0.448 49 T N 3.651 118.066 114.554 -0.233 0.000 2.772 49 T HA 0.424 4.779 4.350 0.007 0.000 0.288 49 T C -0.376 174.183 174.700 -0.235 0.000 0.994 49 T CA -0.464 61.562 62.100 -0.123 0.000 0.951 49 T CB -0.043 68.784 68.868 -0.070 0.000 0.933 49 T HN 0.174 nan 8.240 nan 0.000 0.447 50 F N 2.804 122.747 119.950 -0.013 0.000 2.390 50 F HA 0.252 4.784 4.527 0.008 0.000 0.361 50 F C 2.046 177.839 175.800 -0.012 0.000 1.124 50 F CA -0.851 57.142 58.000 -0.012 0.000 1.149 50 F CB 0.979 39.973 39.000 -0.011 0.000 1.160 50 F HN 0.607 nan 8.300 nan 0.000 0.501 51 T N -0.897 113.718 114.554 0.102 0.000 3.067 51 T HA 0.220 4.575 4.350 0.007 0.000 0.261 51 T C 1.145 175.885 174.700 0.067 0.000 1.110 51 T CA 0.526 62.662 62.100 0.060 0.000 1.113 51 T CB -0.147 68.733 68.868 0.019 0.000 0.917 51 T HN 0.589 nan 8.240 nan 0.000 0.499 52 G N 1.160 110.018 108.800 0.095 0.000 2.940 52 G HA2 0.516 4.480 3.960 0.007 0.000 0.164 52 G HA3 0.516 4.480 3.960 0.007 0.000 0.164 52 G C -0.665 174.273 174.900 0.062 0.000 1.326 52 G CA -0.882 44.258 45.100 0.067 0.000 1.020 52 G HN 0.267 nan 8.290 nan 0.000 0.586 53 N N -0.643 118.079 118.700 0.036 0.000 2.509 53 N HA 0.528 5.272 4.740 0.007 0.000 0.287 53 N C -0.808 174.685 175.510 -0.030 0.000 1.121 53 N CA -0.156 52.895 53.050 0.002 0.000 0.977 53 N CB 2.013 40.497 38.487 -0.004 0.000 1.167 53 N HN 0.121 nan 8.380 nan 0.000 0.476 54 V N 0.666 120.529 119.914 -0.084 0.000 2.709 54 V HA 0.391 4.515 4.120 0.007 0.000 0.308 54 V C -0.189 175.829 176.094 -0.125 0.000 1.062 54 V CA -0.776 61.421 62.300 -0.172 0.000 0.901 54 V CB 2.175 33.786 31.823 -0.353 0.000 1.003 54 V HN 0.646 nan 8.190 nan 0.000 0.425 55 E N 2.716 122.847 120.200 -0.116 0.000 2.248 55 E HA 0.742 5.096 4.350 0.007 0.000 0.267 55 E C -1.998 174.549 176.600 -0.088 0.000 0.877 55 E CA -0.527 55.824 56.400 -0.081 0.000 0.759 55 E CB 2.424 32.093 29.700 -0.052 0.000 1.182 55 E HN 0.439 nan 8.360 nan 0.000 0.418 56 V N 4.632 124.503 119.914 -0.072 0.000 2.444 56 V HA 0.224 4.349 4.120 0.007 0.000 0.294 56 V C 0.064 176.134 176.094 -0.040 0.000 1.022 56 V CA -0.521 61.742 62.300 -0.061 0.000 0.850 56 V CB 1.530 33.315 31.823 -0.064 0.000 0.992 56 V HN 0.808 nan 8.190 nan 0.000 0.426 57 N N 2.470 121.152 118.700 -0.031 0.000 2.415 57 N HA 0.140 4.885 4.740 0.007 0.000 0.174 57 N C 1.293 176.792 175.510 -0.017 0.000 1.048 57 N CA 0.553 53.590 53.050 -0.022 0.000 0.895 57 N CB 0.423 38.900 38.487 -0.017 0.000 1.036 57 N HN 0.765 nan 8.380 nan 0.000 0.449 58 G N -0.019 108.771 108.800 -0.017 0.000 2.783 58 G HA2 0.198 4.162 3.960 0.007 0.000 0.182 58 G HA3 0.198 4.162 3.960 0.007 0.000 0.182 58 G C -0.361 174.530 174.900 -0.014 0.000 1.516 58 G CA -0.340 44.753 45.100 -0.013 0.000 1.079 58 G HN 0.106 nan 8.290 nan 0.000 0.573 59 S N -1.181 114.512 115.700 -0.011 0.000 2.585 59 S HA 0.484 4.958 4.470 0.007 0.000 0.277 59 S C -0.721 173.870 174.600 -0.015 0.000 1.241 59 S CA -0.588 57.606 58.200 -0.011 0.000 1.041 59 S CB 1.013 64.209 63.200 -0.006 0.000 0.987 59 S HN 0.545 nan 8.310 nan 0.000 0.512 60 L N 4.696 125.909 121.223 -0.016 0.000 2.280 60 L HA 0.552 4.897 4.340 0.007 0.000 0.287 60 L C -0.420 176.443 176.870 -0.011 0.000 1.023 60 L CA 0.205 55.034 54.840 -0.019 0.000 0.819 60 L CB 1.320 43.363 42.059 -0.027 0.000 1.212 60 L HN 0.625 nan 8.230 nan 0.000 0.420 61 T N 6.628 121.177 114.554 -0.007 0.000 2.749 61 T HA 0.601 4.956 4.350 0.007 0.000 0.287 61 T C -0.080 174.618 174.700 -0.002 0.000 0.970 61 T CA -0.227 61.872 62.100 -0.003 0.000 0.980 61 T CB 0.506 69.374 68.868 0.001 0.000 0.924 61 T HN 0.451 nan 8.240 nan 0.000 0.456 62 L N 3.858 125.079 121.223 -0.002 0.000 2.303 62 L HA 0.575 4.919 4.340 0.007 0.000 0.266 62 L C -2.126 174.742 176.870 -0.004 0.000 1.011 62 L CA -2.856 51.982 54.840 -0.003 0.000 0.818 62 L CB 0.956 43.011 42.059 -0.005 0.000 1.326 62 L HN 0.345 nan 8.230 nan 0.000 0.435 63 P HA 0.116 nan 4.420 nan 0.000 0.266 63 P C -1.176 176.114 177.300 -0.016 0.000 1.195 63 P CA -0.020 63.073 63.100 -0.011 0.000 0.768 63 P CB 0.615 32.303 31.700 -0.020 0.000 0.838 64 V N 3.761 123.672 119.914 -0.006 0.000 2.686 64 V HA 0.380 4.504 4.120 0.007 0.000 0.306 64 V C -0.286 175.821 176.094 0.021 0.000 1.065 64 V CA -0.506 61.796 62.300 0.003 0.000 0.894 64 V CB 1.923 33.757 31.823 0.018 0.000 1.004 64 V HN 0.488 nan 8.190 nan 0.000 0.424 65 Q N 1.624 121.445 119.800 0.035 0.000 2.372 65 Q HA 0.718 5.062 4.340 0.007 0.000 0.273 65 Q C -0.698 175.497 176.000 0.325 0.000 1.078 65 Q CA -0.696 55.189 55.803 0.137 0.000 0.806 65 Q CB 3.003 31.775 28.738 0.058 0.000 1.332 65 Q HN 0.939 nan 8.270 nan 0.000 0.435 66 T N -0.797 113.950 114.554 0.321 0.000 2.932 66 T HA 0.833 5.187 4.350 0.007 0.000 0.289 66 T C -1.115 173.644 174.700 0.100 0.000 1.039 66 T CA -0.809 61.438 62.100 0.244 0.000 1.024 66 T CB 1.493 70.431 68.868 0.115 0.000 1.090 66 T HN 0.394 nan 8.240 nan 0.000 0.496 67 L N 0.824 121.951 121.223 -0.160 0.000 2.513 67 L HA 0.669 5.013 4.340 0.007 0.000 0.261 67 L C -0.915 175.840 176.870 -0.191 0.000 0.945 67 L CA -0.126 54.526 54.840 -0.314 0.000 0.848 67 L CB 2.417 43.940 42.059 -0.893 0.000 1.334 67 L HN 0.946 nan 8.230 nan 0.000 0.407 68 T N 3.633 118.129 114.554 -0.097 0.000 2.824 68 T HA 0.756 5.110 4.350 0.007 0.000 0.280 68 T C -0.973 173.712 174.700 -0.025 0.000 0.995 68 T CA -0.391 61.688 62.100 -0.035 0.000 1.009 68 T CB 1.555 70.420 68.868 -0.005 0.000 0.955 68 T HN 0.392 nan 8.240 nan 0.000 0.452 69 V N 3.526 123.448 119.914 0.014 0.000 2.483 69 V HA 0.341 4.465 4.120 0.007 0.000 0.297 69 V C -0.285 175.856 176.094 0.078 0.000 1.027 69 V CA -0.959 61.365 62.300 0.041 0.000 0.855 69 V CB 1.904 33.754 31.823 0.046 0.000 0.995 69 V HN 0.770 nan 8.190 nan 0.000 0.424 70 E N 3.437 123.680 120.200 0.073 0.000 1.941 70 E HA 0.325 4.679 4.350 0.007 0.000 0.275 70 E C 0.969 177.624 176.600 0.091 0.000 1.113 70 E CA -0.068 56.379 56.400 0.078 0.000 0.878 70 E CB 1.536 31.270 29.700 0.057 0.000 1.070 70 E HN 0.773 nan 8.360 nan 0.000 0.399 71 A N 2.772 125.654 122.820 0.104 0.000 2.066 71 A HA 0.237 4.561 4.320 0.007 0.000 0.218 71 A C 1.094 178.733 177.584 0.092 0.000 1.157 71 A CA 1.053 53.157 52.037 0.112 0.000 0.670 71 A CB -0.042 19.040 19.000 0.137 0.000 0.804 71 A HN 0.690 nan 8.150 nan 0.000 0.453 72 G N -1.893 106.944 108.800 0.061 0.000 2.428 72 G HA2 0.178 4.143 3.960 0.007 0.000 0.681 72 G HA3 0.178 4.143 3.960 0.007 0.000 0.681 72 G C -0.149 174.737 174.900 -0.024 0.000 1.340 72 G CA -0.234 44.884 45.100 0.030 0.000 0.915 72 G HN 0.652 nan 8.290 nan 0.000 0.645 73 N N -0.870 117.800 118.700 -0.049 0.000 2.828 73 N HA -0.240 4.504 4.740 0.007 0.000 0.248 73 N C 1.659 177.095 175.510 -0.123 0.000 1.044 73 N CA 2.779 55.759 53.050 -0.116 0.000 0.851 73 N CB -1.098 37.263 38.487 -0.211 0.000 1.136 73 N HN 2.669 nan 8.380 nan 0.000 0.572 74 G N -0.474 108.291 108.800 -0.060 0.000 2.194 74 G HA2 -0.303 3.661 3.960 0.007 0.000 0.236 74 G HA3 -0.303 3.661 3.960 0.007 0.000 0.236 74 G C -0.076 174.823 174.900 -0.003 0.000 0.987 74 G CA 0.338 45.417 45.100 -0.035 0.000 0.635 74 G HN 0.408 nan 8.290 nan 0.000 0.520 75 L N 1.354 122.570 121.223 -0.012 0.000 2.380 75 L HA 0.700 5.045 4.340 0.007 0.000 0.273 75 L C 0.282 177.229 176.870 0.129 0.000 1.138 75 L CA -0.040 54.832 54.840 0.053 0.000 0.832 75 L CB 1.297 43.381 42.059 0.041 0.000 1.124 75 L HN 0.397 nan 8.230 nan 0.000 0.454 76 Q N 4.661 124.584 119.800 0.205 0.000 2.353 76 Q HA 0.617 4.961 4.340 0.007 0.000 0.268 76 Q C -1.916 174.266 176.000 0.304 0.000 1.045 76 Q CA -0.739 55.201 55.803 0.228 0.000 0.811 76 Q CB 1.547 30.427 28.738 0.237 0.000 1.305 76 Q HN 0.734 nan 8.270 nan 0.000 0.447 77 L N 2.692 124.056 121.223 0.234 0.000 2.365 77 L HA 0.485 4.829 4.340 0.007 0.000 0.273 77 L C -0.575 176.378 176.870 0.138 0.000 1.000 77 L CA -0.894 54.061 54.840 0.191 0.000 0.819 77 L CB 2.004 44.150 42.059 0.144 0.000 1.284 77 L HN 0.574 nan 8.230 nan 0.000 0.418 78 Q N 3.821 123.708 119.800 0.145 0.000 2.368 78 Q HA 0.496 4.840 4.340 0.007 0.000 0.263 78 Q C -1.682 174.341 176.000 0.038 0.000 1.009 78 Q CA -0.732 55.135 55.803 0.107 0.000 0.818 78 Q CB 1.773 30.637 28.738 0.209 0.000 1.239 78 Q HN 0.495 nan 8.270 nan 0.000 0.464 79 L N 2.572 123.787 121.223 -0.014 0.000 2.329 79 L HA 0.564 4.908 4.340 0.007 0.000 0.279 79 L C 0.022 176.967 176.870 0.124 0.000 1.014 79 L CA -0.267 54.586 54.840 0.023 0.000 0.814 79 L CB 2.112 44.154 42.059 -0.029 0.000 1.257 79 L HN 0.423 nan 8.230 nan 0.000 0.424 80 T N 2.348 116.990 114.554 0.146 0.000 2.840 80 T HA 0.413 4.767 4.350 0.007 0.000 0.287 80 T C -0.627 174.145 174.700 0.120 0.000 0.991 80 T CA -0.728 61.468 62.100 0.161 0.000 0.964 80 T CB 1.275 70.186 68.868 0.072 0.000 0.954 80 T HN 0.424 nan 8.240 nan 0.000 0.438 81 K N 3.262 123.733 120.400 0.119 0.000 2.358 81 K HA 0.453 4.777 4.320 0.007 0.000 0.260 81 K C -0.778 175.775 176.600 -0.079 0.000 0.956 81 K CA -0.766 55.477 56.287 -0.074 0.000 0.834 81 K CB 0.709 32.973 32.500 -0.394 0.000 1.102 81 K HN 0.375 nan 8.250 nan 0.000 0.431 82 K N 2.950 123.311 120.400 -0.065 0.000 2.221 82 K HA 0.163 4.488 4.320 0.007 0.000 0.258 82 K C -0.273 176.307 176.600 -0.034 0.000 0.944 82 K CA -0.855 55.409 56.287 -0.038 0.000 0.823 82 K CB 1.366 33.856 32.500 -0.016 0.000 1.113 82 K HN 0.801 nan 8.250 nan 0.000 0.431 83 N N 2.006 120.688 118.700 -0.031 0.000 2.725 83 N HA -0.243 4.501 4.740 0.007 0.000 0.249 83 N C -1.111 174.379 175.510 -0.034 0.000 1.103 83 N CA 1.169 54.205 53.050 -0.023 0.000 0.707 83 N CB -1.737 36.747 38.487 -0.005 0.000 1.043 83 N HN 0.997 nan 8.380 nan 0.000 0.553 84 N N -1.800 116.859 118.700 -0.070 0.000 2.708 84 N HA -0.265 4.479 4.740 0.007 0.000 0.249 84 N C 0.026 175.507 175.510 -0.049 0.000 1.097 84 N CA 1.217 54.213 53.050 -0.089 0.000 0.710 84 N CB -0.557 37.893 38.487 -0.062 0.000 1.032 84 N HN 0.741 nan 8.380 nan 0.000 0.551 85 D N -1.197 119.186 120.400 -0.029 0.000 2.769 85 D HA 0.127 4.771 4.640 0.007 0.000 0.155 85 D C -0.658 175.701 176.300 0.099 0.000 1.479 85 D CA -0.193 53.841 54.000 0.058 0.000 1.511 85 D CB -0.145 40.695 40.800 0.066 0.000 1.634 85 D HN 0.053 nan 8.370 nan 0.000 0.282 86 L N 2.828 124.107 121.223 0.094 0.000 2.360 86 L HA 0.513 4.857 4.340 0.007 0.000 0.276 86 L C -0.990 175.773 176.870 -0.178 0.000 1.121 86 L CA -0.166 54.682 54.840 0.013 0.000 0.845 86 L CB 1.087 43.183 42.059 0.060 0.000 1.143 86 L HN -0.019 nan 8.230 nan 0.000 0.452 87 V N 6.952 126.621 119.914 -0.408 0.000 2.495 87 V HA 0.477 4.601 4.120 0.007 0.000 0.298 87 V C 0.094 175.964 176.094 -0.373 0.000 1.031 87 V CA -0.558 61.467 62.300 -0.458 0.000 0.871 87 V CB 1.677 32.974 31.823 -0.876 0.000 0.988 87 V HN 0.597 nan 8.190 nan 0.000 0.432 88 I N 4.529 124.988 120.570 -0.186 0.000 2.378 88 I HA 0.484 4.658 4.170 0.007 0.000 0.291 88 I C -0.612 175.444 176.117 -0.103 0.000 0.992 88 I CA -0.800 60.416 61.300 -0.141 0.000 1.154 88 I CB 2.049 39.989 38.000 -0.100 0.000 1.315 88 I HN 0.269 nan 8.210 nan 0.000 0.448 89 V N 7.036 126.866 119.914 -0.139 0.000 2.435 89 V HA 0.443 4.568 4.120 0.007 0.000 0.290 89 V C -0.007 175.868 176.094 -0.365 0.000 1.030 89 V CA -0.657 61.523 62.300 -0.201 0.000 0.881 89 V CB 1.646 33.328 31.823 -0.236 0.000 0.983 89 V HN 0.663 nan 8.190 nan 0.000 0.445 90 R N 4.000 124.332 120.500 -0.281 0.000 2.343 90 R HA 0.541 4.885 4.340 0.007 0.000 0.320 90 R C -1.356 174.715 176.300 -0.381 0.000 0.956 90 R CA -0.418 55.501 56.100 -0.302 0.000 0.836 90 R CB 1.411 31.701 30.300 -0.018 0.000 1.151 90 R HN 0.486 nan 8.270 nan 0.000 0.450 91 F N 3.062 122.847 119.950 -0.274 0.000 2.396 91 F HA 0.426 4.958 4.527 0.008 0.000 0.343 91 F C 0.230 175.683 175.800 -0.578 0.000 1.104 91 F CA -0.080 57.813 58.000 -0.178 0.000 1.161 91 F CB 0.490 39.511 39.000 0.035 0.000 1.146 91 F HN 0.329 nan 8.300 nan 0.000 0.522 92 F N -0.286 119.850 119.950 0.309 0.000 2.824 92 F HA 0.764 5.294 4.527 0.005 0.000 0.330 92 F C 0.663 176.557 175.800 0.157 0.000 1.175 92 F CA -0.614 57.502 58.000 0.194 0.000 0.974 92 F CB 0.972 40.048 39.000 0.126 0.000 1.430 92 F HN 0.712 nan 8.300 nan 0.000 0.507 93 G N 0.565 109.570 108.800 0.342 0.000 2.632 93 G HA2 0.152 4.116 3.960 0.007 0.000 0.224 93 G HA3 0.152 4.116 3.960 0.007 0.000 0.224 93 G C -1.177 173.798 174.900 0.125 0.000 1.341 93 G CA -0.435 44.774 45.100 0.182 0.000 0.880 93 G HN 0.986 nan 8.290 nan 0.000 0.566 94 S N -1.467 114.265 115.700 0.053 0.000 2.566 94 S HA 0.609 5.084 4.470 0.007 0.000 0.273 94 S C -0.251 174.306 174.600 -0.072 0.000 1.157 94 S CA -0.212 57.994 58.200 0.010 0.000 0.938 94 S CB 2.092 65.297 63.200 0.009 0.000 1.087 94 S HN 1.276 nan 8.310 nan 0.000 0.474 95 V N 2.841 122.670 119.914 -0.142 0.000 2.617 95 V HA 0.907 5.032 4.120 0.007 0.000 0.298 95 V C 0.129 176.050 176.094 -0.289 0.000 1.048 95 V CA -0.434 61.690 62.300 -0.294 0.000 0.964 95 V CB 1.578 33.073 31.823 -0.548 0.000 1.004 95 V HN 1.056 nan 8.190 nan 0.000 0.466 96 S N 2.042 117.556 115.700 -0.311 0.000 2.547 96 S HA 0.541 5.015 4.470 0.007 0.000 0.270 96 S C -0.451 173.989 174.600 -0.266 0.000 1.150 96 S CA -0.691 57.352 58.200 -0.263 0.000 0.850 96 S CB 1.401 64.499 63.200 -0.170 0.000 1.118 96 S HN 0.994 nan 8.310 nan 0.000 0.461 97 N N -0.397 118.162 118.700 -0.235 0.000 2.708 97 N HA -0.176 4.569 4.740 0.007 0.000 0.255 97 N C -1.133 174.250 175.510 -0.213 0.000 1.046 97 N CA 1.003 53.943 53.050 -0.183 0.000 0.715 97 N CB -1.451 36.977 38.487 -0.098 0.000 0.895 97 N HN 1.003 nan 8.380 nan 0.000 0.545 98 I N 0.309 120.655 120.570 -0.374 0.000 2.722 98 I HA 0.384 4.558 4.170 0.007 0.000 0.295 98 I C -0.583 175.184 176.117 -0.582 0.000 1.161 98 I CA -0.450 60.583 61.300 -0.445 0.000 1.032 98 I CB 1.804 39.377 38.000 -0.711 0.000 1.244 98 I HN 0.184 nan 8.210 nan 0.000 0.421 99 Q N 5.112 124.408 119.800 -0.841 0.000 2.215 99 Q HA 0.433 4.777 4.340 0.007 0.000 0.256 99 Q C -0.824 174.897 176.000 -0.464 0.000 0.972 99 Q CA -1.138 54.141 55.803 -0.874 0.000 0.889 99 Q CB 1.656 29.442 28.738 -1.587 0.000 1.281 99 Q HN 0.564 nan 8.270 nan 0.000 0.456 100 K N -0.446 119.797 120.400 -0.262 0.000 2.489 100 K HA 0.179 4.503 4.320 0.007 0.000 0.278 100 K C 0.623 176.868 176.600 -0.592 0.000 1.000 100 K CA 0.685 56.796 56.287 -0.293 0.000 1.012 100 K CB 0.038 32.466 32.500 -0.121 0.000 0.903 100 K HN 0.831 nan 8.250 nan 0.000 0.485 101 G N 2.076 110.160 108.800 -1.193 0.000 2.179 101 G HA2 -0.226 3.738 3.960 0.007 0.000 0.260 101 G HA3 -0.226 3.738 3.960 0.007 0.000 0.260 101 G C -0.665 174.082 174.900 -0.254 0.000 0.977 101 G CA -0.003 44.401 45.100 -1.160 0.000 0.641 101 G HN 0.632 nan 8.290 nan 0.000 0.533 102 W N 1.464 122.554 121.300 -0.350 0.000 2.261 102 W HA 0.648 5.312 4.660 0.007 0.000 0.323 102 W C 0.387 176.818 176.519 -0.147 0.000 1.243 102 W CA -1.545 55.693 57.345 -0.179 0.000 1.210 102 W CB 0.215 29.601 29.460 -0.124 0.000 1.149 102 W HN -0.002 nan 8.180 nan 0.000 0.562 103 N N 2.342 121.094 118.700 0.086 0.000 2.479 103 N HA 0.123 4.867 4.740 0.007 0.000 0.257 103 N C 0.159 175.713 175.510 0.073 0.000 1.232 103 N CA 0.131 53.197 53.050 0.028 0.000 0.920 103 N CB 0.385 38.863 38.487 -0.015 0.000 1.105 103 N HN 0.140 nan 8.380 nan 0.000 0.444 104 M N 0.496 120.131 119.600 0.059 0.000 2.235 104 M HA 0.088 4.572 4.480 0.007 0.000 0.351 104 M C 0.924 177.270 176.300 0.077 0.000 1.178 104 M CA -0.219 55.121 55.300 0.066 0.000 1.143 104 M CB 0.759 33.399 32.600 0.067 0.000 1.530 104 M HN 0.533 nan 8.290 nan 0.000 0.461 105 S N 0.317 116.055 115.700 0.063 0.000 2.677 105 S HA 0.330 4.804 4.470 0.007 0.000 0.246 105 S C 0.412 175.065 174.600 0.089 0.000 1.005 105 S CA -0.289 57.952 58.200 0.068 0.000 1.062 105 S CB -0.545 62.672 63.200 0.028 0.000 0.778 105 S HN 0.885 nan 8.310 nan 0.000 0.461 106 G N 0.516 109.393 108.800 0.128 0.000 3.135 106 G HA2 0.548 4.512 3.960 0.007 0.000 0.159 106 G HA3 0.548 4.512 3.960 0.007 0.000 0.159 106 G C -0.780 174.254 174.900 0.224 0.000 1.244 106 G CA -0.629 44.551 45.100 0.134 0.000 0.965 106 G HN 0.293 nan 8.290 nan 0.000 0.599 107 T N 1.094 115.763 114.554 0.192 0.000 2.869 107 T HA 0.298 4.652 4.350 0.007 0.000 0.295 107 T C -0.731 174.183 174.700 0.357 0.000 0.987 107 T CA 0.014 62.248 62.100 0.223 0.000 1.109 107 T CB 0.548 69.491 68.868 0.126 0.000 0.932 107 T HN 0.255 nan 8.240 nan 0.000 0.518 108 W N 2.178 123.497 121.300 0.033 0.000 2.215 108 W HA 0.404 5.067 4.660 0.007 0.000 0.342 108 W C -0.138 176.409 176.519 0.046 0.000 1.237 108 W CA -1.218 56.154 57.345 0.044 0.000 1.283 108 W CB 0.014 29.500 29.460 0.043 0.000 1.131 108 W HN 0.253 nan 8.180 nan 0.000 0.606 109 V N 3.593 123.651 119.914 0.239 0.000 2.572 109 V HA -0.071 4.053 4.120 0.007 0.000 0.291 109 V C 0.214 176.434 176.094 0.211 0.000 1.039 109 V CA -0.465 61.935 62.300 0.166 0.000 1.055 109 V CB -0.201 31.706 31.823 0.140 0.000 0.969 109 V HN 0.309 nan 8.190 nan 0.000 0.482 110 D N 3.230 123.731 120.400 0.169 0.000 2.478 110 D HA 0.004 4.648 4.640 0.007 0.000 0.234 110 D C 1.212 177.679 176.300 0.279 0.000 1.154 110 D CA 0.107 54.233 54.000 0.210 0.000 0.874 110 D CB 0.462 41.381 40.800 0.198 0.000 1.198 110 D HN 0.475 nan 8.370 nan 0.000 0.455 111 R N 2.101 122.736 120.500 0.225 0.000 2.103 111 R HA -0.133 4.211 4.340 0.007 0.000 0.242 111 R C -0.953 175.468 176.300 0.201 0.000 1.142 111 R CA 1.240 57.457 56.100 0.196 0.000 0.960 111 R CB -0.784 29.601 30.300 0.142 0.000 0.858 111 R HN 0.339 nan 8.270 nan 0.000 0.439 112 P HA -0.094 nan 4.420 nan 0.000 0.225 112 P C 0.216 177.525 177.300 0.014 0.000 1.148 112 P CA 1.181 64.332 63.100 0.085 0.000 0.779 112 P CB 0.025 31.739 31.700 0.024 0.000 0.780 113 F N -1.351 118.674 119.950 0.124 0.000 2.695 113 F HA 0.176 4.707 4.527 0.005 0.000 0.303 113 F C 1.252 177.193 175.800 0.235 0.000 1.091 113 F CA -0.285 57.812 58.000 0.162 0.000 1.300 113 F CB 0.063 39.156 39.000 0.154 0.000 1.071 113 F HN -0.366 nan 8.300 nan 0.000 0.578 114 R N 2.363 123.058 120.500 0.325 0.000 2.491 114 R HA 0.171 4.515 4.340 0.007 0.000 0.283 114 R C -2.342 174.093 176.300 0.226 0.000 1.072 114 R CA -1.531 54.713 56.100 0.239 0.000 1.048 114 R CB -0.130 30.275 30.300 0.175 0.000 0.983 114 R HN -0.076 nan 8.270 nan 0.000 0.450 115 P HA 0.094 nan 4.420 nan 0.000 0.278 115 P C -0.395 176.982 177.300 0.128 0.000 1.258 115 P CA -0.244 62.962 63.100 0.177 0.000 0.811 115 P CB 1.153 32.849 31.700 -0.007 0.000 1.063 116 A N 0.843 123.776 122.820 0.187 0.000 2.014 116 A HA 0.314 4.638 4.320 0.007 0.000 0.218 116 A C 1.175 178.826 177.584 0.112 0.000 1.163 116 A CA 1.442 53.588 52.037 0.181 0.000 0.652 116 A CB -0.759 18.412 19.000 0.286 0.000 0.808 116 A HN 0.731 nan 8.150 nan 0.000 0.449 117 A N -1.216 121.590 122.820 -0.023 0.000 2.413 117 A HA 0.590 4.914 4.320 0.007 0.000 0.307 117 A C -0.320 177.171 177.584 -0.155 0.000 1.087 117 A CA -0.521 51.431 52.037 -0.141 0.000 0.750 117 A CB 0.949 19.708 19.000 -0.402 0.000 1.296 117 A HN 0.361 nan 8.150 nan 0.000 0.423 118 V N 2.702 122.547 119.914 -0.116 0.000 2.557 118 V HA 0.058 4.182 4.120 0.007 0.000 0.301 118 V C -0.078 175.926 176.094 -0.150 0.000 1.026 118 V CA 0.488 62.724 62.300 -0.108 0.000 1.137 118 V CB 0.216 32.007 31.823 -0.053 0.000 0.917 118 V HN 0.777 nan 8.190 nan 0.000 0.484 119 Q N 3.155 122.842 119.800 -0.188 0.000 2.331 119 Q HA 0.445 4.789 4.340 0.007 0.000 0.267 119 Q C -0.586 175.346 176.000 -0.114 0.000 1.006 119 Q CA -0.311 55.372 55.803 -0.201 0.000 0.818 119 Q CB 2.066 30.558 28.738 -0.409 0.000 1.276 119 Q HN 0.718 nan 8.270 nan 0.000 0.450 120 S N 3.085 118.737 115.700 -0.081 0.000 2.438 120 S HA 0.526 5.000 4.470 0.007 0.000 0.293 120 S C -0.048 174.541 174.600 -0.019 0.000 1.141 120 S CA -0.544 57.641 58.200 -0.025 0.000 1.080 120 S CB 0.413 63.466 63.200 -0.245 0.000 0.978 120 S HN 0.345 nan 8.310 nan 0.000 0.479 121 L N 3.635 124.925 121.223 0.111 0.000 2.305 121 L HA 0.525 4.869 4.340 0.007 0.000 0.284 121 L C -0.515 176.442 176.870 0.146 0.000 1.013 121 L CA -0.954 53.976 54.840 0.149 0.000 0.819 121 L CB 1.519 43.735 42.059 0.262 0.000 1.227 121 L HN 0.301 nan 8.230 nan 0.000 0.417 122 V N 2.425 122.342 119.914 0.005 0.000 2.498 122 V HA 0.635 4.759 4.120 0.007 0.000 0.279 122 V C 0.720 176.643 176.094 -0.284 0.000 1.048 122 V CA -0.146 62.042 62.300 -0.187 0.000 0.967 122 V CB 1.260 32.979 31.823 -0.173 0.000 0.988 122 V HN 0.919 nan 8.190 nan 0.000 0.473 123 G N 2.445 110.622 108.800 -1.037 0.000 2.816 123 G HA2 0.570 4.535 3.960 0.007 0.000 0.288 123 G HA3 0.570 4.535 3.960 0.007 0.000 0.288 123 G C -1.502 172.773 174.900 -1.041 0.000 1.334 123 G CA -0.466 43.933 45.100 -1.168 0.000 0.978 123 G HN 0.724 nan 8.290 nan 0.000 0.493 124 H N -0.393 118.357 119.070 -0.534 0.000 2.637 124 H HA 0.491 5.051 4.556 0.007 0.000 0.363 124 H C -1.189 174.102 175.328 -0.062 0.000 1.131 124 H CA -0.604 55.287 56.048 -0.261 0.000 1.183 124 H CB 1.879 31.579 29.762 -0.102 0.000 1.637 124 H HN 0.173 nan 8.280 nan 0.000 0.531 125 F N 2.252 121.912 119.950 -0.484 0.000 2.424 125 F HA 0.321 4.853 4.527 0.007 0.000 0.356 125 F C 0.968 176.515 175.800 -0.422 0.000 1.110 125 F CA -0.345 57.493 58.000 -0.270 0.000 1.161 125 F CB 0.793 39.704 39.000 -0.148 0.000 1.115 125 F HN 0.534 nan 8.300 nan 0.000 0.507 126 A N 2.620 125.493 122.820 0.089 0.000 2.511 126 A HA 0.429 4.753 4.320 0.007 0.000 0.242 126 A C 1.332 178.987 177.584 0.119 0.000 1.069 126 A CA 0.450 52.572 52.037 0.143 0.000 0.763 126 A CB -0.614 18.480 19.000 0.157 0.000 1.001 126 A HN 1.592 nan 8.150 nan 0.000 0.498 127 G N 1.818 110.720 108.800 0.170 0.000 2.168 127 G HA2 -0.248 3.716 3.960 0.007 0.000 0.263 127 G HA3 -0.248 3.716 3.960 0.007 0.000 0.263 127 G C 0.346 175.316 174.900 0.117 0.000 0.977 127 G CA 0.900 46.078 45.100 0.131 0.000 0.659 127 G HN 0.989 nan 8.290 nan 0.000 0.533 128 R N -0.939 119.636 120.500 0.126 0.000 2.912 128 R HA 0.499 4.843 4.340 0.007 0.000 0.262 128 R C -0.174 176.257 176.300 0.219 0.000 1.057 128 R CA -0.809 55.355 56.100 0.107 0.000 0.981 128 R CB 0.741 31.072 30.300 0.051 0.000 1.201 128 R HN -0.047 nan 8.270 nan 0.000 0.484 129 D N 0.766 121.272 120.400 0.178 0.000 2.349 129 D HA -0.016 4.629 4.640 0.007 0.000 0.224 129 D C 0.262 176.695 176.300 0.222 0.000 1.029 129 D CA 0.843 54.965 54.000 0.203 0.000 0.879 129 D CB 0.346 41.217 40.800 0.118 0.000 0.906 129 D HN 0.513 nan 8.370 nan 0.000 0.528 130 T N -1.602 113.080 114.554 0.213 0.000 2.945 130 T HA 0.644 4.998 4.350 0.007 0.000 0.286 130 T C 0.226 175.098 174.700 0.287 0.000 1.025 130 T CA -0.738 61.521 62.100 0.264 0.000 1.039 130 T CB 2.292 71.335 68.868 0.290 0.000 1.068 130 T HN -0.037 nan 8.240 nan 0.000 0.497 131 S N 0.516 116.358 115.700 0.235 0.000 2.651 131 S HA 0.900 5.375 4.470 0.007 0.000 0.279 131 S C -1.082 173.510 174.600 -0.014 0.000 1.148 131 S CA -1.090 57.083 58.200 -0.044 0.000 0.837 131 S CB 1.367 64.534 63.200 -0.055 0.000 1.138 131 S HN 1.137 nan 8.310 nan 0.000 0.478 132 F N -1.404 118.311 119.950 -0.392 0.000 2.692 132 F HA 0.931 5.461 4.527 0.006 0.000 0.320 132 F C -0.782 174.814 175.800 -0.341 0.000 1.123 132 F CA -1.117 56.620 58.000 -0.438 0.000 0.961 132 F CB 0.762 39.327 39.000 -0.725 0.000 1.383 132 F HN 1.053 nan 8.300 nan 0.000 0.483 133 H N 0.032 118.905 119.070 -0.329 0.000 2.980 133 H HA 0.788 5.348 4.556 0.007 0.000 0.367 133 H C -1.472 173.782 175.328 -0.124 0.000 1.206 133 H CA -1.148 54.742 56.048 -0.264 0.000 1.126 133 H CB 1.994 31.648 29.762 -0.180 0.000 1.838 133 H HN 0.989 nan 8.280 nan 0.000 0.552 134 I N -0.518 120.117 120.570 0.109 0.000 2.740 134 I HA 0.582 4.756 4.170 0.007 0.000 0.303 134 I C -1.165 175.128 176.117 0.293 0.000 1.044 134 I CA -1.061 60.327 61.300 0.146 0.000 1.064 134 I CB 2.312 40.462 38.000 0.249 0.000 1.249 134 I HN 0.426 nan 8.210 nan 0.000 0.433 135 D N 5.618 126.187 120.400 0.281 0.000 2.280 135 D HA 0.501 5.145 4.640 0.007 0.000 0.236 135 D C -0.342 176.006 176.300 0.080 0.000 1.082 135 D CA 0.055 54.179 54.000 0.207 0.000 0.834 135 D CB 2.074 43.036 40.800 0.269 0.000 1.100 135 D HN 0.457 nan 8.370 nan 0.000 0.486 136 I N 3.183 123.744 120.570 -0.016 0.000 2.312 136 I HA 0.116 4.290 4.170 0.007 0.000 0.291 136 I C 0.303 176.345 176.117 -0.126 0.000 1.031 136 I CA -0.576 60.669 61.300 -0.091 0.000 1.293 136 I CB 0.412 38.295 38.000 -0.196 0.000 1.403 136 I HN 0.050 nan 8.210 nan 0.000 0.484 137 N N 8.468 127.102 118.700 -0.111 0.000 2.509 137 N HA 0.234 4.978 4.740 0.007 0.000 0.287 137 N C -1.822 173.644 175.510 -0.074 0.000 1.121 137 N CA -1.742 51.249 53.050 -0.098 0.000 0.977 137 N CB 1.093 39.504 38.487 -0.126 0.000 1.167 137 N HN 0.229 nan 8.380 nan 0.000 0.476 138 P HA -0.125 nan 4.420 nan 0.000 0.219 138 P C 0.747 178.075 177.300 0.046 0.000 1.146 138 P CA 1.206 64.315 63.100 0.016 0.000 0.808 138 P CB 0.181 31.897 31.700 0.027 0.000 0.779 139 N N -1.347 117.367 118.700 0.022 0.000 2.515 139 N HA 0.017 4.762 4.740 0.007 0.000 0.185 139 N C 1.326 176.928 175.510 0.154 0.000 1.109 139 N CA 1.299 54.411 53.050 0.103 0.000 0.903 139 N CB -0.902 37.663 38.487 0.131 0.000 0.969 139 N HN 0.213 nan 8.380 nan 0.000 0.450 140 G N -0.866 107.929 108.800 -0.009 0.000 2.238 140 G HA2 -0.259 3.706 3.960 0.007 0.000 0.217 140 G HA3 -0.259 3.706 3.960 0.007 0.000 0.217 140 G C 0.160 174.837 174.900 -0.371 0.000 0.996 140 G CA 0.216 45.340 45.100 0.041 0.000 0.632 140 G HN 0.826 nan 8.290 nan 0.000 0.503 141 S N 0.063 115.178 115.700 -0.975 0.000 2.624 141 S HA 0.746 5.220 4.470 0.007 0.000 0.263 141 S C 0.102 174.394 174.600 -0.514 0.000 1.287 141 S CA -0.210 57.203 58.200 -1.311 0.000 0.990 141 S CB 1.618 63.923 63.200 -1.492 0.000 0.950 141 S HN 0.707 nan 8.310 nan 0.000 0.561 142 I N 0.919 121.279 120.570 -0.349 0.000 2.498 142 I HA 0.319 4.493 4.170 0.007 0.000 0.290 142 I C -0.567 175.524 176.117 -0.043 0.000 1.032 142 I CA -0.541 60.697 61.300 -0.103 0.000 1.073 142 I CB 2.467 40.468 38.000 0.002 0.000 1.251 142 I HN 0.622 nan 8.210 nan 0.000 0.426 143 T N 4.567 119.132 114.554 0.018 0.000 2.824 143 T HA 0.203 4.558 4.350 0.007 0.000 0.280 143 T C -0.670 174.010 174.700 -0.034 0.000 0.995 143 T CA -0.387 61.706 62.100 -0.013 0.000 1.009 143 T CB 1.415 70.300 68.868 0.029 0.000 0.955 143 T HN 0.461 nan 8.240 nan 0.000 0.452 144 W N 3.574 124.683 121.300 -0.319 0.000 2.287 144 W HA 0.278 4.942 4.660 0.006 0.000 0.313 144 W C -1.336 174.815 176.519 -0.613 0.000 1.267 144 W CA -0.934 56.217 57.345 -0.323 0.000 1.201 144 W CB 0.631 29.939 29.460 -0.253 0.000 1.196 144 W HN 0.865 nan 8.180 nan 0.000 0.536 145 W N 4.746 125.439 121.300 -1.012 0.000 2.075 145 W HA 0.271 4.935 4.660 0.006 0.000 0.332 145 W C 0.948 176.866 176.519 -1.003 0.000 0.905 145 W CA -0.472 56.312 57.345 -0.935 0.000 2.126 145 W CB 0.356 29.131 29.460 -1.142 0.000 1.143 145 W HN 0.418 nan 8.180 nan 0.000 0.542 146 G N 0.798 108.770 108.800 -1.379 0.000 2.553 146 G HA2 0.491 4.455 3.960 0.007 0.000 0.278 146 G HA3 0.491 4.455 3.960 0.007 0.000 0.278 146 G C 0.240 175.162 174.900 0.037 0.000 1.349 146 G CA -0.262 44.572 45.100 -0.443 0.000 1.037 146 G HN 0.142 nan 8.290 nan 0.000 0.508 147 A N -0.454 122.503 122.820 0.228 0.000 2.429 147 A HA 0.330 4.654 4.320 0.007 0.000 0.242 147 A C 0.623 178.354 177.584 0.245 0.000 1.088 147 A CA -0.355 51.797 52.037 0.192 0.000 0.784 147 A CB -0.086 18.993 19.000 0.131 0.000 1.038 147 A HN 0.608 nan 8.150 nan 0.000 0.501 148 N N 0.211 118.946 118.700 0.058 0.000 2.458 148 N HA 0.210 4.955 4.740 0.007 0.000 0.258 148 N C -0.554 174.907 175.510 -0.082 0.000 1.219 148 N CA 0.332 53.343 53.050 -0.065 0.000 0.902 148 N CB 0.269 38.662 38.487 -0.158 0.000 1.076 148 N HN 0.375 nan 8.380 nan 0.000 0.455 149 I N 1.915 122.375 120.570 -0.184 0.000 2.389 149 I HA 0.160 4.334 4.170 0.007 0.000 0.288 149 I C 0.603 176.586 176.117 -0.223 0.000 0.999 149 I CA -0.968 60.201 61.300 -0.219 0.000 1.129 149 I CB 0.974 38.781 38.000 -0.322 0.000 1.288 149 I HN 0.520 nan 8.210 nan 0.000 0.444 150 D N 6.622 126.917 120.400 -0.175 0.000 2.315 150 D HA 0.067 4.711 4.640 0.007 0.000 0.275 150 D C 1.090 177.304 176.300 -0.144 0.000 1.218 150 D CA -0.257 53.654 54.000 -0.147 0.000 1.040 150 D CB 0.485 41.217 40.800 -0.113 0.000 1.123 150 D HN 0.567 nan 8.370 nan 0.000 0.541 151 K N -1.412 118.922 120.400 -0.110 0.000 2.432 151 K HA -0.006 4.318 4.320 0.007 0.000 0.196 151 K C -0.160 176.382 176.600 -0.097 0.000 1.038 151 K CA 0.417 56.646 56.287 -0.096 0.000 0.986 151 K CB -0.349 32.109 32.500 -0.069 0.000 0.782 151 K HN 0.268 nan 8.250 nan 0.000 0.485 152 T N 4.428 118.919 114.554 -0.104 0.000 2.729 152 T HA 0.250 4.605 4.350 0.007 0.000 0.296 152 T C -2.527 172.099 174.700 -0.123 0.000 0.928 152 T CA -1.445 60.596 62.100 -0.098 0.000 1.045 152 T CB 1.410 70.223 68.868 -0.091 0.000 0.902 152 T HN 0.130 nan 8.240 nan 0.000 0.500 153 P HA 0.277 nan 4.420 nan 0.000 0.269 153 P C -0.620 176.612 177.300 -0.113 0.000 1.215 153 P CA -0.192 62.841 63.100 -0.113 0.000 0.780 153 P CB 0.473 32.128 31.700 -0.074 0.000 0.898 154 I N 0.890 121.385 120.570 -0.124 0.000 2.499 154 I HA 0.438 4.612 4.170 0.007 0.000 0.288 154 I C 0.094 176.236 176.117 0.042 0.000 1.048 154 I CA -1.258 59.973 61.300 -0.115 0.000 1.062 154 I CB 2.001 39.782 38.000 -0.366 0.000 1.238 154 I HN 0.277 nan 8.210 nan 0.000 0.426 155 A N 4.153 127.028 122.820 0.091 0.000 2.520 155 A HA 0.493 4.817 4.320 0.007 0.000 0.245 155 A C 0.333 178.065 177.584 0.246 0.000 1.072 155 A CA 0.121 52.246 52.037 0.147 0.000 0.761 155 A CB -0.156 18.922 19.000 0.129 0.000 1.004 155 A HN 0.735 nan 8.150 nan 0.000 0.499 156 T N 1.691 116.358 114.554 0.188 0.000 2.809 156 T HA 0.782 5.136 4.350 0.007 0.000 0.284 156 T C -0.351 174.465 174.700 0.194 0.000 0.992 156 T CA -0.979 61.224 62.100 0.172 0.000 0.957 156 T CB 1.284 70.129 68.868 -0.039 0.000 0.942 156 T HN 0.668 nan 8.240 nan 0.000 0.439 157 R N 1.203 121.830 120.500 0.212 0.000 2.836 157 R HA 0.927 5.271 4.340 0.007 0.000 0.269 157 R C -0.031 176.393 176.300 0.208 0.000 1.010 157 R CA -0.548 55.631 56.100 0.131 0.000 0.930 157 R CB 1.940 32.298 30.300 0.097 0.000 1.218 157 R HN 1.304 nan 8.270 nan 0.000 0.473 158 G N 1.079 109.941 108.800 0.103 0.000 2.334 158 G HA2 -0.076 3.889 3.960 0.007 0.000 0.566 158 G HA3 -0.076 3.889 3.960 0.007 0.000 0.566 158 G C -1.720 173.161 174.900 -0.031 0.000 1.413 158 G CA -1.036 44.111 45.100 0.079 0.000 0.993 158 G HN 0.383 nan 8.290 nan 0.000 0.642 159 N N -0.339 118.313 118.700 -0.080 0.000 2.399 159 N HA 0.782 5.526 4.740 0.007 0.000 0.295 159 N C 0.345 175.779 175.510 -0.126 0.000 1.048 159 N CA 0.458 53.417 53.050 -0.152 0.000 0.886 159 N CB 1.970 40.393 38.487 -0.107 0.000 1.185 159 N HN 1.149 nan 8.380 nan 0.000 0.487 160 G N -0.843 107.851 108.800 -0.177 0.000 2.620 160 G HA2 0.569 4.534 3.960 0.007 0.000 0.301 160 G HA3 0.569 4.534 3.960 0.007 0.000 0.301 160 G C -1.149 173.704 174.900 -0.079 0.000 1.347 160 G CA -0.570 44.475 45.100 -0.092 0.000 0.971 160 G HN 0.515 nan 8.290 nan 0.000 0.488 161 S N -0.375 115.289 115.700 -0.061 0.000 2.542 161 S HA 0.883 5.357 4.470 0.007 0.000 0.293 161 S C -0.929 173.646 174.600 -0.042 0.000 1.089 161 S CA -0.814 57.316 58.200 -0.116 0.000 0.961 161 S CB 1.665 64.745 63.200 -0.199 0.000 1.062 161 S HN 1.563 nan 8.310 nan 0.000 0.483 162 Y N -0.966 119.215 120.300 -0.198 0.000 2.597 162 Y HA 0.829 5.384 4.550 0.008 0.000 0.340 162 Y C -1.884 173.905 175.900 -0.184 0.000 1.097 162 Y CA -1.906 56.080 58.100 -0.191 0.000 1.037 162 Y CB 0.569 38.997 38.460 -0.054 0.000 1.305 162 Y HN 0.506 nan 8.280 nan 0.000 0.463 163 F N 2.324 122.411 119.950 0.228 0.000 2.404 163 F HA 0.480 5.011 4.527 0.007 0.000 0.339 163 F C 1.140 177.132 175.800 0.319 0.000 1.105 163 F CA -1.028 57.070 58.000 0.164 0.000 1.087 163 F CB 1.272 40.369 39.000 0.163 0.000 1.143 163 F HN 0.602 nan 8.300 nan 0.000 0.491 164 I N 1.405 122.231 120.570 0.425 0.000 2.286 164 I HA -0.152 4.022 4.170 0.007 0.000 0.245 164 I C 0.923 177.234 176.117 0.323 0.000 1.104 164 I CA 1.162 62.680 61.300 0.362 0.000 1.397 164 I CB -0.162 37.970 38.000 0.220 0.000 1.072 164 I HN 0.364 nan 8.210 nan 0.000 0.417 165 K N 1.855 122.395 120.400 0.234 0.000 2.265 165 K HA 0.091 4.415 4.320 0.007 0.000 0.242 165 K C 0.649 177.285 176.600 0.059 0.000 1.137 165 K CA -0.138 56.207 56.287 0.097 0.000 1.082 165 K CB 0.067 32.563 32.500 -0.006 0.000 1.731 165 K HN 0.373 nan 8.250 nan 0.000 0.392 166 H N -0.576 118.590 119.070 0.160 0.000 2.551 166 H HA 0.031 4.591 4.556 0.007 0.000 0.266 166 H C -0.004 175.399 175.328 0.125 0.000 0.977 166 H CA 0.229 56.389 56.048 0.186 0.000 1.163 166 H CB 0.177 30.098 29.762 0.264 0.000 1.381 166 H HN 0.374 nan 8.280 nan 0.000 0.581 167 H N 0.997 119.673 119.070 -0.657 0.000 2.567 167 H HA 0.210 4.771 4.556 0.007 0.000 0.345 167 H C -0.161 175.015 175.328 -0.252 0.000 1.169 167 H CA -0.542 55.213 56.048 -0.489 0.000 1.227 167 H CB 1.742 31.122 29.762 -0.636 0.000 1.607 167 H HN 0.524 nan 8.280 nan 0.000 0.534 168 H N 0.000 118.717 119.070 -0.588 0.000 2.539 168 H HA 0.000 4.560 4.556 0.007 0.000 0.296 168 H CA 0.000 55.867 56.048 -0.301 0.000 1.023 168 H CB 0.000 29.573 29.762 -0.315 0.000 1.292 168 H HN 0.000 nan 8.280 nan 0.000 0.496