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 1zbh_1_A DATA FIRST_RESID 60 DATA SEQUENCE DFSDPVYKEI AITNGCINRM SKEELRAKLS EFKLETRGVK DVLKKRLKNY DATA SEQUENCE YKKQKLMLKE SNFADSYYDY ICIIDFEATC EEGNPPEFVH EIIEFPVVLL DATA SEQUENCE NTHTLEIEDT FQQYVRPEIN TQLSDFCISL TGITQDQVDR ADTFPQVLKK DATA SEQUENCE VIDLMKLKEL GTKYKYSLLT DGSWDMSKFL NIQCQLSRLK YPPFAKKWIN DATA SEQUENCE IRKSYGNFYK VPRSQTKLTI MLEKLGMDYD GRPNCGLDDS KNIARIAVRM DATA SEQUENCE LQDGCELRIN EKMHAGQLMS VSSSLPIEGT PPPQMPHFR 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 60 D HA 0.000 nan 4.640 nan 0.000 0.175 60 D C 0.000 176.147 176.300 -0.255 0.000 2.045 60 D CA 0.000 53.822 54.000 -0.297 0.000 0.868 60 D CB 0.000 40.708 40.800 -0.154 0.000 0.688 61 F N 0.978 120.695 119.950 -0.388 0.000 2.841 61 F HA -0.308 4.219 4.527 0.000 0.000 0.384 61 F C 1.627 177.162 175.800 -0.442 0.000 0.622 61 F CA 1.156 58.670 58.000 -0.810 0.000 1.044 61 F CB -1.910 36.730 39.000 -0.601 0.000 1.571 61 F HN 0.219 nan 8.300 nan 0.000 0.296 62 S N -1.276 114.399 115.700 -0.041 0.000 2.607 62 S HA 0.063 4.534 4.470 0.001 0.000 0.224 62 S C 0.333 175.001 174.600 0.114 0.000 0.969 62 S CA 0.389 58.614 58.200 0.043 0.000 0.927 62 S CB -0.163 63.050 63.200 0.022 0.000 0.772 62 S HN 0.421 nan 8.310 nan 0.000 0.533 63 D N 3.080 123.608 120.400 0.214 0.000 2.399 63 D HA 0.182 4.822 4.640 0.001 0.000 0.241 63 D C -0.989 175.478 176.300 0.278 0.000 1.133 63 D CA -1.721 52.441 54.000 0.271 0.000 0.890 63 D CB 0.987 42.009 40.800 0.370 0.000 1.201 63 D HN 0.005 nan 8.370 nan 0.000 0.432 64 P HA -0.168 nan 4.420 nan 0.000 0.218 64 P C 1.256 178.624 177.300 0.113 0.000 1.146 64 P CA 0.730 63.908 63.100 0.131 0.000 0.813 64 P CB 0.139 31.902 31.700 0.105 0.000 0.778 65 V N -1.456 118.509 119.914 0.085 0.000 2.515 65 V HA -0.228 3.893 4.120 0.001 0.000 0.250 65 V C 2.399 178.460 176.094 -0.056 0.000 1.058 65 V CA 1.609 63.889 62.300 -0.033 0.000 1.064 65 V CB -1.735 30.002 31.823 -0.144 0.000 0.675 65 V HN 0.006 nan 8.190 nan 0.000 0.461 66 Y N 0.487 120.834 120.300 0.078 0.000 2.274 66 Y HA -0.129 4.421 4.550 0.000 0.000 0.290 66 Y C 2.499 178.429 175.900 0.051 0.000 1.145 66 Y CA 1.335 59.485 58.100 0.083 0.000 1.203 66 Y CB -0.261 38.279 38.460 0.133 0.000 0.984 66 Y HN 0.154 nan 8.280 nan 0.000 0.533 67 K N 0.119 120.628 120.400 0.182 0.000 2.288 67 K HA -0.130 4.190 4.320 0.001 0.000 0.201 67 K C 1.553 178.189 176.600 0.059 0.000 1.048 67 K CA 1.153 57.501 56.287 0.103 0.000 0.956 67 K CB -0.031 32.519 32.500 0.084 0.000 0.746 67 K HN 0.473 nan 8.250 nan 0.000 0.461 68 E N 0.550 120.777 120.200 0.046 0.000 2.158 68 E HA -0.083 4.268 4.350 0.001 0.000 0.191 68 E C 1.798 178.402 176.600 0.006 0.000 0.982 68 E CA 0.698 57.108 56.400 0.017 0.000 0.823 68 E CB 0.040 29.744 29.700 0.006 0.000 0.766 68 E HN 0.262 nan 8.360 nan 0.000 0.468 69 I N 1.078 121.657 120.570 0.014 0.000 2.353 69 I HA -0.163 4.007 4.170 0.001 0.000 0.248 69 I C 2.492 178.617 176.117 0.013 0.000 1.119 69 I CA 0.684 61.991 61.300 0.012 0.000 1.417 69 I CB -0.219 37.793 38.000 0.021 0.000 1.078 69 I HN 0.052 nan 8.210 nan 0.000 0.421 70 A N 1.346 124.184 122.820 0.030 0.000 1.902 70 A HA -0.140 4.181 4.320 0.001 0.000 0.217 70 A C 2.286 179.867 177.584 -0.005 0.000 1.181 70 A CA 1.298 53.346 52.037 0.017 0.000 0.623 70 A CB -0.530 18.486 19.000 0.027 0.000 0.818 70 A HN 0.287 nan 8.150 nan 0.000 0.443 71 I N 0.311 120.875 120.570 -0.009 0.000 2.315 71 I HA -0.164 4.007 4.170 0.001 0.000 0.248 71 I C 2.426 178.511 176.117 -0.053 0.000 1.117 71 I CA 1.975 63.261 61.300 -0.024 0.000 1.404 71 I CB -1.839 36.150 38.000 -0.018 0.000 1.071 71 I HN 0.279 nan 8.210 nan 0.000 0.419 72 T N 1.179 115.688 114.554 -0.074 0.000 2.777 72 T HA -0.105 4.246 4.350 0.001 0.000 0.266 72 T C 1.745 176.367 174.700 -0.129 0.000 1.040 72 T CA 1.141 63.149 62.100 -0.154 0.000 1.141 72 T CB -0.244 68.509 68.868 -0.193 0.000 0.868 72 T HN 0.256 nan 8.240 nan 0.000 0.444 73 N N 1.233 119.896 118.700 -0.062 0.000 2.120 73 N HA -0.045 4.696 4.740 0.001 0.000 0.188 73 N C 2.221 177.712 175.510 -0.031 0.000 1.024 73 N CA 1.389 54.420 53.050 -0.032 0.000 0.852 73 N CB -0.841 37.643 38.487 -0.006 0.000 1.003 73 N HN 0.511 nan 8.380 nan 0.000 0.424 74 G N -0.005 108.777 108.800 -0.031 0.000 2.422 74 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 74 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 74 G C 1.943 176.823 174.900 -0.033 0.000 1.140 74 G CA 0.864 45.949 45.100 -0.025 0.000 0.775 74 G HN 0.449 nan 8.290 nan 0.000 0.545 75 C N 0.195 119.463 119.300 -0.053 0.000 2.440 75 C HA 0.130 4.591 4.460 0.001 0.000 0.278 75 C C 2.802 177.759 174.990 -0.054 0.000 1.295 75 C CA 0.694 59.675 59.018 -0.062 0.000 1.738 75 C CB -0.870 26.810 27.740 -0.100 0.000 1.987 75 C HN 0.453 nan 8.230 nan 0.000 0.492 76 I N 1.051 121.586 120.570 -0.059 0.000 2.716 76 I HA -0.037 4.133 4.170 0.001 0.000 0.259 76 I C 1.849 177.964 176.117 -0.003 0.000 1.172 76 I CA 0.713 61.998 61.300 -0.025 0.000 1.478 76 I CB -0.540 37.451 38.000 -0.014 0.000 1.104 76 I HN 0.343 nan 8.210 nan 0.000 0.439 77 N N 1.150 119.845 118.700 -0.009 0.000 2.453 77 N HA -0.076 4.665 4.740 0.001 0.000 0.183 77 N C 1.728 177.237 175.510 -0.002 0.000 1.041 77 N CA 0.902 53.950 53.050 -0.002 0.000 0.900 77 N CB -0.058 38.426 38.487 -0.005 0.000 0.961 77 N HN 0.383 nan 8.380 nan 0.000 0.443 78 R N -0.507 119.990 120.500 -0.005 0.000 2.265 78 R HA 0.271 4.611 4.340 0.001 0.000 0.194 78 R C 0.375 176.676 176.300 0.001 0.000 0.931 78 R CA -0.084 56.014 56.100 -0.003 0.000 1.032 78 R CB 0.260 30.555 30.300 -0.007 0.000 0.980 78 R HN 0.124 nan 8.270 nan 0.000 0.497 79 M N 1.739 121.342 119.600 0.004 0.000 2.252 79 M HA -0.008 4.472 4.480 0.001 0.000 0.348 79 M C 0.551 176.859 176.300 0.014 0.000 1.334 79 M CA 0.243 55.550 55.300 0.012 0.000 1.071 79 M CB 1.041 33.654 32.600 0.022 0.000 1.763 79 M HN 0.054 nan 8.290 nan 0.000 0.452 80 S N 2.373 118.081 115.700 0.013 0.000 2.614 80 S HA 0.179 4.650 4.470 0.001 0.000 0.265 80 S C 0.810 175.419 174.600 0.015 0.000 1.303 80 S CA -0.771 57.435 58.200 0.011 0.000 1.000 80 S CB 1.151 64.357 63.200 0.009 0.000 0.935 80 S HN 0.813 nan 8.310 nan 0.000 0.551 81 K N 0.211 120.618 120.400 0.013 0.000 2.280 81 K HA -0.104 4.217 4.320 0.001 0.000 0.202 81 K C 1.703 178.311 176.600 0.013 0.000 1.047 81 K CA 1.253 57.548 56.287 0.014 0.000 0.942 81 K CB -0.032 32.475 32.500 0.011 0.000 0.739 81 K HN 0.620 nan 8.250 nan 0.000 0.457 82 E N 0.325 120.531 120.200 0.011 0.000 2.076 82 E HA -0.137 4.214 4.350 0.001 0.000 0.190 82 E C 1.679 178.286 176.600 0.011 0.000 0.979 82 E CA 0.969 57.374 56.400 0.008 0.000 0.807 82 E CB 0.110 29.813 29.700 0.005 0.000 0.761 82 E HN 0.416 nan 8.360 nan 0.000 0.454 83 E N 0.672 120.881 120.200 0.015 0.000 2.204 83 E HA -0.082 4.269 4.350 0.001 0.000 0.194 83 E C 2.222 178.841 176.600 0.033 0.000 0.989 83 E CA 0.384 56.796 56.400 0.020 0.000 0.824 83 E CB 0.050 29.763 29.700 0.021 0.000 0.756 83 E HN 0.150 nan 8.360 nan 0.000 0.477 84 L N 0.280 121.524 121.223 0.035 0.000 2.007 84 L HA -0.111 4.229 4.340 0.001 0.000 0.205 84 L C 2.585 179.480 176.870 0.042 0.000 1.073 84 L CA 1.012 55.881 54.840 0.049 0.000 0.744 84 L CB -0.322 41.763 42.059 0.043 0.000 0.898 84 L HN -0.006 nan 8.230 nan 0.000 0.435 85 R N -0.105 120.410 120.500 0.026 0.000 2.159 85 R HA -0.173 4.168 4.340 0.001 0.000 0.237 85 R C 2.227 178.531 176.300 0.007 0.000 1.131 85 R CA 1.298 57.407 56.100 0.016 0.000 0.982 85 R CB -0.338 29.967 30.300 0.009 0.000 0.868 85 R HN 0.412 nan 8.270 nan 0.000 0.453 86 A N 0.927 123.750 122.820 0.005 0.000 1.854 86 A HA -0.161 4.160 4.320 0.001 0.000 0.214 86 A C 2.041 179.610 177.584 -0.025 0.000 1.192 86 A CA 1.289 53.319 52.037 -0.012 0.000 0.611 86 A CB -0.252 18.742 19.000 -0.010 0.000 0.832 86 A HN 0.077 nan 8.150 nan 0.000 0.442 87 K N -0.628 119.776 120.400 0.006 0.000 2.097 87 K HA -0.028 4.293 4.320 0.001 0.000 0.205 87 K C 1.679 178.304 176.600 0.042 0.000 1.050 87 K CA 1.132 57.426 56.287 0.013 0.000 0.938 87 K CB -0.425 32.149 32.500 0.124 0.000 0.718 87 K HN 0.293 nan 8.250 nan 0.000 0.442 88 L N 0.165 121.435 121.223 0.079 0.000 2.141 88 L HA -0.009 4.332 4.340 0.001 0.000 0.209 88 L C 2.173 179.055 176.870 0.021 0.000 1.094 88 L CA 1.522 56.414 54.840 0.087 0.000 0.763 88 L CB -0.731 41.362 42.059 0.057 0.000 0.908 88 L HN 0.215 nan 8.230 nan 0.000 0.437 89 S N -1.148 114.541 115.700 -0.018 0.000 2.406 89 S HA -0.185 4.286 4.470 0.001 0.000 0.228 89 S C 1.998 176.546 174.600 -0.085 0.000 1.020 89 S CA 1.133 59.309 58.200 -0.040 0.000 0.965 89 S CB -0.191 62.987 63.200 -0.036 0.000 0.798 89 S HN 0.564 nan 8.310 nan 0.000 0.488 90 E N -0.549 119.554 120.200 -0.162 0.000 2.150 90 E HA -0.089 4.261 4.350 0.001 0.000 0.193 90 E C 0.703 177.084 176.600 -0.365 0.000 0.985 90 E CA 0.925 57.149 56.400 -0.293 0.000 0.814 90 E CB -0.094 29.349 29.700 -0.429 0.000 0.752 90 E HN 0.681 nan 8.360 nan 0.000 0.466 91 F N 0.366 120.225 119.950 -0.152 0.000 2.773 91 F HA 0.181 4.708 4.527 0.000 0.000 0.304 91 F C 0.966 176.641 175.800 -0.208 0.000 1.129 91 F CA 0.079 57.929 58.000 -0.250 0.000 1.378 91 F CB 0.295 38.965 39.000 -0.550 0.000 1.095 91 F HN -0.138 nan 8.300 nan 0.000 0.565 92 K N 1.051 121.444 120.400 -0.012 0.000 3.088 92 K HA -0.219 4.102 4.320 0.001 0.000 0.273 92 K C -0.544 176.044 176.600 -0.020 0.000 1.111 92 K CA 0.098 56.375 56.287 -0.017 0.000 0.803 92 K CB -1.359 31.137 32.500 -0.007 0.000 1.226 92 K HN 0.332 nan 8.250 nan 0.000 0.485 93 L N 1.063 122.268 121.223 -0.029 0.000 2.360 93 L HA 0.272 4.612 4.340 0.001 0.000 0.271 93 L C 0.937 177.798 176.870 -0.015 0.000 1.057 93 L CA -0.749 54.069 54.840 -0.036 0.000 0.803 93 L CB 1.078 43.091 42.059 -0.076 0.000 1.207 93 L HN 0.057 nan 8.230 nan 0.000 0.445 94 E N 1.037 121.231 120.200 -0.009 0.000 2.480 94 E HA -0.042 4.309 4.350 0.001 0.000 0.258 94 E C 0.546 177.148 176.600 0.003 0.000 0.984 94 E CA 0.245 56.644 56.400 -0.002 0.000 0.930 94 E CB 1.069 30.770 29.700 0.002 0.000 0.936 94 E HN 0.718 nan 8.360 nan 0.000 0.466 95 T N 1.280 115.836 114.554 0.003 0.000 3.022 95 T HA 0.160 4.511 4.350 0.001 0.000 0.250 95 T C 0.908 175.613 174.700 0.008 0.000 1.060 95 T CA -0.209 61.895 62.100 0.007 0.000 1.013 95 T CB 0.361 69.231 68.868 0.003 0.000 0.982 95 T HN 0.215 nan 8.240 nan 0.000 0.508 96 R N 1.433 121.937 120.500 0.007 0.000 2.679 96 R HA 0.520 4.861 4.340 0.001 0.000 0.268 96 R C 0.893 177.198 176.300 0.009 0.000 1.044 96 R CA 0.830 56.934 56.100 0.007 0.000 1.105 96 R CB 0.279 30.582 30.300 0.005 0.000 0.989 96 R HN 0.566 nan 8.270 nan 0.000 0.447 97 G N 0.067 108.872 108.800 0.009 0.000 2.260 97 G HA2 0.034 3.994 3.960 0.001 0.000 0.250 97 G HA3 0.034 3.994 3.960 0.001 0.000 0.250 97 G C -1.643 173.263 174.900 0.011 0.000 1.340 97 G CA -0.840 44.266 45.100 0.011 0.000 1.056 97 G HN 0.472 nan 8.290 nan 0.000 0.471 98 V N 1.162 121.083 119.914 0.012 0.000 2.914 98 V HA 0.510 4.630 4.120 0.001 0.000 0.314 98 V C 1.690 177.792 176.094 0.013 0.000 1.084 98 V CA 0.201 62.508 62.300 0.011 0.000 0.963 98 V CB 1.703 33.532 31.823 0.010 0.000 1.025 98 V HN 1.148 nan 8.190 nan 0.000 0.432 99 K N 1.523 121.930 120.400 0.013 0.000 2.127 99 K HA -0.349 3.972 4.320 0.001 0.000 0.222 99 K C 1.279 177.889 176.600 0.017 0.000 1.034 99 K CA 2.984 59.279 56.287 0.014 0.000 0.955 99 K CB -0.098 32.409 32.500 0.011 0.000 0.786 99 K HN 0.849 nan 8.250 nan 0.000 0.465 100 D N -0.316 120.093 120.400 0.015 0.000 2.123 100 D HA -0.085 4.556 4.640 0.001 0.000 0.200 100 D C 2.077 178.389 176.300 0.020 0.000 0.976 100 D CA 1.124 55.134 54.000 0.016 0.000 0.831 100 D CB -0.236 40.572 40.800 0.013 0.000 0.974 100 D HN 0.145 nan 8.370 nan 0.000 0.469 101 V N 1.072 120.997 119.914 0.019 0.000 2.295 101 V HA -0.228 3.892 4.120 0.001 0.000 0.246 101 V C 2.560 178.671 176.094 0.027 0.000 1.049 101 V CA 1.200 63.513 62.300 0.022 0.000 1.024 101 V CB -0.477 31.357 31.823 0.018 0.000 0.648 101 V HN 0.099 nan 8.190 nan 0.000 0.447 102 L N -0.190 121.049 121.223 0.027 0.000 2.083 102 L HA -0.178 4.162 4.340 0.001 0.000 0.209 102 L C 2.436 179.333 176.870 0.045 0.000 1.083 102 L CA 1.948 56.809 54.840 0.035 0.000 0.752 102 L CB -0.696 41.382 42.059 0.031 0.000 0.899 102 L HN 0.275 nan 8.230 nan 0.000 0.433 103 K N -0.086 120.338 120.400 0.039 0.000 2.002 103 K HA -0.255 4.065 4.320 0.001 0.000 0.209 103 K C 2.259 178.888 176.600 0.049 0.000 1.048 103 K CA 1.543 57.855 56.287 0.042 0.000 0.930 103 K CB 0.004 32.522 32.500 0.029 0.000 0.714 103 K HN -0.057 nan 8.250 nan 0.000 0.438 104 K N 0.968 121.393 120.400 0.042 0.000 2.097 104 K HA -0.098 4.222 4.320 0.001 0.000 0.205 104 K C 2.068 178.703 176.600 0.058 0.000 1.050 104 K CA 1.265 57.579 56.287 0.045 0.000 0.938 104 K CB -0.125 32.396 32.500 0.034 0.000 0.718 104 K HN 0.089 nan 8.250 nan 0.000 0.442 105 R N 0.011 120.545 120.500 0.057 0.000 2.073 105 R HA -0.069 4.272 4.340 0.001 0.000 0.234 105 R C 2.210 178.565 176.300 0.091 0.000 1.134 105 R CA 1.530 57.667 56.100 0.062 0.000 0.952 105 R CB -0.345 29.982 30.300 0.045 0.000 0.850 105 R HN 0.291 nan 8.270 nan 0.000 0.433 106 L N 0.670 121.958 121.223 0.108 0.000 2.093 106 L HA -0.148 4.193 4.340 0.001 0.000 0.208 106 L C 2.116 179.128 176.870 0.237 0.000 1.085 106 L CA 1.503 56.447 54.840 0.174 0.000 0.755 106 L CB -0.164 42.006 42.059 0.185 0.000 0.904 106 L HN 0.220 nan 8.230 nan 0.000 0.435 107 K N -0.230 120.265 120.400 0.158 0.000 2.103 107 K HA -0.199 4.122 4.320 0.001 0.000 0.207 107 K C 1.719 178.399 176.600 0.133 0.000 1.048 107 K CA 1.765 58.133 56.287 0.134 0.000 0.930 107 K CB -0.078 32.466 32.500 0.074 0.000 0.716 107 K HN 0.258 nan 8.250 nan 0.000 0.444 108 N N -0.387 118.379 118.700 0.110 0.000 2.270 108 N HA -0.140 4.601 4.740 0.001 0.000 0.181 108 N C 1.393 176.942 175.510 0.065 0.000 1.016 108 N CA 0.757 53.855 53.050 0.079 0.000 0.870 108 N CB -0.123 38.405 38.487 0.067 0.000 0.979 108 N HN 0.208 nan 8.380 nan 0.000 0.431 109 Y N -0.173 120.097 120.300 -0.050 0.000 2.200 109 Y HA -0.181 4.370 4.550 0.001 0.000 0.290 109 Y C 1.493 177.252 175.900 -0.235 0.000 1.137 109 Y CA 1.508 59.498 58.100 -0.185 0.000 1.163 109 Y CB -0.441 37.830 38.460 -0.316 0.000 0.988 109 Y HN 0.093 nan 8.280 nan 0.000 0.518 110 Y N 0.423 120.644 120.300 -0.131 0.000 2.421 110 Y HA -0.149 4.402 4.550 0.001 0.000 0.292 110 Y C 2.513 178.309 175.900 -0.174 0.000 1.136 110 Y CA 1.684 59.679 58.100 -0.176 0.000 1.255 110 Y CB -0.181 38.250 38.460 -0.048 0.000 0.991 110 Y HN 0.103 nan 8.280 nan 0.000 0.552 111 K N 0.149 120.548 120.400 -0.000 0.000 2.098 111 K HA -0.109 4.211 4.320 0.001 0.000 0.203 111 K C 1.674 178.208 176.600 -0.110 0.000 1.051 111 K CA 0.916 57.181 56.287 -0.036 0.000 0.957 111 K CB 0.093 32.600 32.500 0.011 0.000 0.738 111 K HN -0.016 nan 8.250 nan 0.000 0.447 112 K N 0.344 120.646 120.400 -0.162 0.000 2.486 112 K HA 0.006 4.327 4.320 0.001 0.000 0.194 112 K C 1.909 178.330 176.600 -0.299 0.000 1.033 112 K CA 0.663 56.833 56.287 -0.195 0.000 1.004 112 K CB 0.323 32.724 32.500 -0.166 0.000 0.798 112 K HN 0.117 nan 8.250 nan 0.000 0.495 113 Q N -0.338 119.216 119.800 -0.409 0.000 2.304 113 Q HA 0.091 4.432 4.340 0.001 0.000 0.204 113 Q C 1.463 177.319 176.000 -0.239 0.000 0.936 113 Q CA 0.975 56.524 55.803 -0.423 0.000 0.878 113 Q CB 0.313 28.642 28.738 -0.682 0.000 0.983 113 Q HN 0.177 nan 8.270 nan 0.000 0.516 114 K N 0.398 120.691 120.400 -0.178 0.000 2.167 114 K HA 0.060 4.380 4.320 0.001 0.000 0.203 114 K C 2.083 178.606 176.600 -0.129 0.000 1.052 114 K CA 0.506 56.723 56.287 -0.117 0.000 0.956 114 K CB 0.182 32.643 32.500 -0.065 0.000 0.735 114 K HN 0.083 nan 8.250 nan 0.000 0.451 115 L N 0.376 121.515 121.223 -0.139 0.000 2.270 115 L HA 0.028 4.369 4.340 0.001 0.000 0.210 115 L C 2.426 179.238 176.870 -0.098 0.000 1.104 115 L CA 0.441 55.204 54.840 -0.128 0.000 0.804 115 L CB -0.050 41.933 42.059 -0.127 0.000 0.937 115 L HN 0.226 nan 8.230 nan 0.000 0.450 116 M N -0.553 118.979 119.600 -0.113 0.000 2.193 116 M HA -0.160 4.321 4.480 0.001 0.000 0.265 116 M C 2.195 178.438 176.300 -0.096 0.000 1.071 116 M CA 1.544 56.786 55.300 -0.097 0.000 1.140 116 M CB 0.216 32.746 32.600 -0.117 0.000 1.369 116 M HN 0.239 nan 8.290 nan 0.000 0.423 117 L N 0.248 121.402 121.223 -0.115 0.000 2.093 117 L HA -0.181 4.160 4.340 0.001 0.000 0.208 117 L C 2.208 178.993 176.870 -0.142 0.000 1.085 117 L CA 1.291 56.064 54.840 -0.112 0.000 0.755 117 L CB -0.233 41.762 42.059 -0.108 0.000 0.904 117 L HN 0.148 nan 8.230 nan 0.000 0.435 118 K N -0.513 119.795 120.400 -0.153 0.000 2.366 118 K HA -0.131 4.189 4.320 0.001 0.000 0.198 118 K C 1.831 178.324 176.600 -0.178 0.000 1.044 118 K CA 0.599 56.751 56.287 -0.226 0.000 0.973 118 K CB 0.335 32.742 32.500 -0.155 0.000 0.767 118 K HN 0.270 nan 8.250 nan 0.000 0.475 119 E N 0.798 120.957 120.200 -0.068 0.000 2.046 119 E HA -0.097 4.253 4.350 0.001 0.000 0.190 119 E C 1.632 178.232 176.600 0.001 0.000 0.982 119 E CA 1.586 57.995 56.400 0.015 0.000 0.800 119 E CB 0.066 29.767 29.700 0.003 0.000 0.756 119 E HN 0.202 nan 8.360 nan 0.000 0.449 120 S N -0.226 115.445 115.700 -0.048 0.000 2.562 120 S HA 0.055 4.526 4.470 0.001 0.000 0.221 120 S C 1.417 175.973 174.600 -0.073 0.000 0.975 120 S CA 0.188 58.366 58.200 -0.038 0.000 0.918 120 S CB -0.098 63.082 63.200 -0.034 0.000 0.772 120 S HN 0.122 nan 8.310 nan 0.000 0.531 121 N N 1.603 120.186 118.700 -0.195 0.000 2.216 121 N HA 0.139 4.880 4.740 0.001 0.000 0.183 121 N C 0.954 176.286 175.510 -0.297 0.000 1.017 121 N CA 1.146 54.006 53.050 -0.317 0.000 0.861 121 N CB -0.483 37.666 38.487 -0.565 0.000 0.986 121 N HN 0.604 nan 8.380 nan 0.000 0.428 122 F N 0.120 120.074 119.950 0.007 0.000 2.619 122 F HA 0.273 4.800 4.527 -0.000 0.000 0.293 122 F C 2.174 177.977 175.800 0.005 0.000 1.119 122 F CA 0.053 58.056 58.000 0.005 0.000 1.445 122 F CB 0.027 39.026 39.000 -0.002 0.000 1.119 122 F HN -0.030 nan 8.300 nan 0.000 0.573 123 A N -0.998 121.905 122.820 0.139 0.000 1.968 123 A HA -0.143 4.178 4.320 0.001 0.000 0.217 123 A C 1.132 178.751 177.584 0.058 0.000 1.169 123 A CA 0.968 53.053 52.037 0.080 0.000 0.638 123 A CB -0.434 18.592 19.000 0.045 0.000 0.812 123 A HN 0.124 nan 8.150 nan 0.000 0.446 124 D N 0.835 121.268 120.400 0.054 0.000 2.551 124 D HA 0.140 4.781 4.640 0.001 0.000 0.223 124 D C 0.862 177.220 176.300 0.096 0.000 1.144 124 D CA 0.630 54.672 54.000 0.070 0.000 1.025 124 D CB 0.093 40.945 40.800 0.087 0.000 1.085 124 D HN 0.367 nan 8.370 nan 0.000 0.506 125 S N 1.891 117.640 115.700 0.082 0.000 2.577 125 S HA 0.025 4.496 4.470 0.001 0.000 0.219 125 S C 0.688 175.286 174.600 -0.004 0.000 0.962 125 S CA -0.601 57.629 58.200 0.051 0.000 0.921 125 S CB -0.202 63.019 63.200 0.035 0.000 0.789 125 S HN 0.401 nan 8.310 nan 0.000 0.497 126 Y N 2.044 122.285 120.300 -0.098 0.000 2.299 126 Y HA 0.382 4.933 4.550 0.001 0.000 0.335 126 Y C 0.115 175.951 175.900 -0.107 0.000 1.287 126 Y CA -1.141 56.851 58.100 -0.180 0.000 1.424 126 Y CB 0.346 38.739 38.460 -0.111 0.000 1.326 126 Y HN 0.163 nan 8.280 nan 0.000 0.567 127 Y N 2.174 121.991 120.300 -0.805 0.000 2.607 127 Y HA -0.094 4.457 4.550 0.001 0.000 0.348 127 Y C 1.179 177.058 175.900 -0.034 0.000 1.261 127 Y CA 0.228 58.094 58.100 -0.390 0.000 1.480 127 Y CB 0.288 38.452 38.460 -0.494 0.000 1.358 127 Y HN 0.621 nan 8.280 nan 0.000 0.630 128 D N -0.255 120.327 120.400 0.303 0.000 2.379 128 D HA -0.010 4.630 4.640 0.001 0.000 0.218 128 D C -0.583 175.662 176.300 -0.092 0.000 1.006 128 D CA 0.963 55.101 54.000 0.230 0.000 0.893 128 D CB 0.255 41.215 40.800 0.267 0.000 1.019 128 D HN 0.409 nan 8.370 nan 0.000 0.503 129 Y N 0.208 120.648 120.300 0.233 0.000 2.425 129 Y HA 0.457 5.007 4.550 0.001 0.000 0.344 129 Y C -0.027 175.948 175.900 0.126 0.000 0.969 129 Y CA -0.720 57.468 58.100 0.147 0.000 1.052 129 Y CB 2.119 40.626 38.460 0.078 0.000 1.215 129 Y HN -0.316 nan 8.280 nan 0.000 0.451 130 I N 3.015 123.724 120.570 0.231 0.000 2.339 130 I HA 0.258 4.428 4.170 0.001 0.000 0.290 130 I C -0.755 175.461 176.117 0.165 0.000 0.994 130 I CA -0.538 60.835 61.300 0.121 0.000 1.191 130 I CB 1.041 39.085 38.000 0.072 0.000 1.343 130 I HN 0.588 nan 8.210 nan 0.000 0.458 131 C N 8.560 127.964 119.300 0.173 0.000 2.223 131 C HA 0.535 4.995 4.460 0.001 0.000 0.324 131 C C 0.097 175.161 174.990 0.123 0.000 1.196 131 C CA -0.553 58.566 59.018 0.169 0.000 1.628 131 C CB -1.185 26.708 27.740 0.256 0.000 2.229 131 C HN 0.584 nan 8.230 nan 0.000 0.486 132 I N 8.407 129.028 120.570 0.085 0.000 2.297 132 I HA 0.379 4.549 4.170 0.001 0.000 0.291 132 I C 0.272 176.390 176.117 0.002 0.000 1.033 132 I CA 0.088 61.414 61.300 0.043 0.000 1.253 132 I CB 0.523 38.546 38.000 0.039 0.000 1.396 132 I HN 0.555 nan 8.210 nan 0.000 0.476 133 I N 2.050 122.574 120.570 -0.076 0.000 2.433 133 I HA 0.614 4.785 4.170 0.001 0.000 0.292 133 I C -1.215 174.682 176.117 -0.367 0.000 1.001 133 I CA -0.549 60.606 61.300 -0.242 0.000 1.119 133 I CB 2.028 39.803 38.000 -0.375 0.000 1.289 133 I HN 0.386 nan 8.210 nan 0.000 0.438 134 D N 5.946 126.135 120.400 -0.351 0.000 2.375 134 D HA 0.428 5.069 4.640 0.001 0.000 0.259 134 D C -0.818 175.336 176.300 -0.243 0.000 1.235 134 D CA -0.273 53.572 54.000 -0.258 0.000 0.924 134 D CB 0.744 41.497 40.800 -0.078 0.000 1.143 134 D HN 0.264 nan 8.370 nan 0.000 0.529 135 F N 1.623 121.499 119.950 -0.122 0.000 2.563 135 F HA 0.221 4.749 4.527 0.001 0.000 0.363 135 F C 1.378 177.034 175.800 -0.240 0.000 1.123 135 F CA 0.105 57.975 58.000 -0.217 0.000 1.307 135 F CB 0.556 39.389 39.000 -0.279 0.000 1.115 135 F HN 0.158 nan 8.300 nan 0.000 0.592 136 E N 1.306 121.500 120.200 -0.011 0.000 2.207 136 E HA 0.759 5.110 4.350 0.001 0.000 0.270 136 E C -0.751 175.709 176.600 -0.233 0.000 0.927 136 E CA -0.806 55.516 56.400 -0.130 0.000 0.799 136 E CB 2.096 31.789 29.700 -0.013 0.000 1.172 136 E HN 0.605 nan 8.360 nan 0.000 0.404 137 A N 1.018 123.622 122.820 -0.360 0.000 2.556 137 A HA 0.600 4.921 4.320 0.001 0.000 0.294 137 A C -0.232 177.337 177.584 -0.025 0.000 1.091 137 A CA -0.736 51.131 52.037 -0.283 0.000 0.704 137 A CB 0.911 19.536 19.000 -0.626 0.000 1.300 137 A HN 0.594 nan 8.150 nan 0.000 0.406 138 T N -1.027 113.609 114.554 0.137 0.000 2.946 138 T HA 0.427 4.777 4.350 0.001 0.000 0.311 138 T C 0.359 175.321 174.700 0.438 0.000 1.063 138 T CA 0.459 62.728 62.100 0.281 0.000 1.139 138 T CB -0.756 68.339 68.868 0.379 0.000 0.994 138 T HN 2.082 nan 8.240 nan 0.000 0.547 139 C N 0.870 120.256 119.300 0.144 0.000 3.285 139 C HA 0.852 5.312 4.460 0.001 0.000 0.325 139 C C -1.049 173.772 174.990 -0.282 0.000 1.304 139 C CA -1.071 57.901 59.018 -0.077 0.000 1.319 139 C CB 0.838 28.718 27.740 0.234 0.000 1.640 139 C HN 1.026 nan 8.230 nan 0.000 0.477 140 E N 0.190 120.092 120.200 -0.497 0.000 2.249 140 E HA 0.563 4.914 4.350 0.001 0.000 0.263 140 E C -0.712 175.569 176.600 -0.532 0.000 0.950 140 E CA -0.426 55.746 56.400 -0.381 0.000 0.827 140 E CB 1.313 30.715 29.700 -0.498 0.000 1.220 140 E HN 0.828 nan 8.360 nan 0.000 0.411 141 E N 0.357 120.134 120.200 -0.705 0.000 2.529 141 E HA 0.177 4.528 4.350 0.001 0.000 0.259 141 E C 0.601 176.805 176.600 -0.661 0.000 0.966 141 E CA 1.407 57.112 56.400 -1.158 0.000 0.937 141 E CB 0.008 29.374 29.700 -0.557 0.000 0.923 141 E HN 0.637 nan 8.360 nan 0.000 0.468 142 G N 4.229 112.651 108.800 -0.630 0.000 2.162 142 G HA2 -0.426 3.535 3.960 0.001 0.000 0.260 142 G HA3 -0.426 3.535 3.960 0.001 0.000 0.260 142 G C 0.374 175.169 174.900 -0.175 0.000 0.976 142 G CA 0.253 45.182 45.100 -0.285 0.000 0.655 142 G HN 1.010 nan 8.290 nan 0.000 0.533 143 N N -0.291 118.291 118.700 -0.197 0.000 2.642 143 N HA -0.119 4.622 4.740 0.001 0.000 0.269 143 N C -1.429 174.066 175.510 -0.024 0.000 1.073 143 N CA 1.050 54.074 53.050 -0.043 0.000 0.748 143 N CB -0.274 38.264 38.487 0.084 0.000 0.894 143 N HN 0.634 nan 8.380 nan 0.000 0.548 144 P HA 0.139 nan 4.420 nan 0.000 0.271 144 P C -1.698 175.620 177.300 0.030 0.000 1.216 144 P CA -1.077 62.007 63.100 -0.027 0.000 0.776 144 P CB 0.687 32.358 31.700 -0.048 0.000 0.881 145 P HA -0.123 nan 4.420 nan 0.000 0.216 145 P C 0.617 177.936 177.300 0.031 0.000 1.153 145 P CA 1.599 64.722 63.100 0.038 0.000 0.848 145 P CB 0.275 31.991 31.700 0.026 0.000 0.787 146 E N -1.035 119.181 120.200 0.027 0.000 2.419 146 E HA 0.110 4.460 4.350 0.001 0.000 0.190 146 E C 0.032 176.625 176.600 -0.013 0.000 1.040 146 E CA -0.719 55.681 56.400 -0.000 0.000 0.900 146 E CB -0.717 28.979 29.700 -0.007 0.000 1.054 146 E HN 0.294 nan 8.360 nan 0.000 0.462 147 F N 1.644 121.494 119.950 -0.167 0.000 2.467 147 F HA 0.070 4.597 4.527 0.001 0.000 0.362 147 F C 0.259 175.851 175.800 -0.346 0.000 1.090 147 F CA -0.607 57.249 58.000 -0.240 0.000 1.202 147 F CB 0.675 39.510 39.000 -0.276 0.000 1.113 147 F HN -0.317 nan 8.300 nan 0.000 0.541 148 V N 7.426 126.805 119.914 -0.892 0.000 2.415 148 V HA 0.027 4.148 4.120 0.001 0.000 0.267 148 V C 0.391 176.004 176.094 -0.801 0.000 1.042 148 V CA -0.393 61.509 62.300 -0.664 0.000 1.000 148 V CB -0.497 31.059 31.823 -0.444 0.000 1.015 148 V HN 0.588 nan 8.190 nan 0.000 0.478 149 H N 4.169 123.091 119.070 -0.246 0.000 2.652 149 H HA 0.465 5.022 4.556 0.001 0.000 0.349 149 H C -0.079 175.190 175.328 -0.098 0.000 1.099 149 H CA 0.062 56.090 56.048 -0.034 0.000 1.417 149 H CB 1.216 31.076 29.762 0.164 0.000 1.457 149 H HN 0.660 nan 8.280 nan 0.000 0.568 150 E N 2.107 122.351 120.200 0.072 0.000 2.275 150 E HA 0.287 4.638 4.350 0.001 0.000 0.270 150 E C -0.248 176.306 176.600 -0.076 0.000 0.882 150 E CA -0.673 55.698 56.400 -0.049 0.000 0.758 150 E CB 2.351 32.020 29.700 -0.051 0.000 1.195 150 E HN 0.424 nan 8.360 nan 0.000 0.419 151 I N 4.639 125.094 120.570 -0.191 0.000 2.598 151 I HA -0.011 4.160 4.170 0.001 0.000 0.284 151 I C 1.267 177.381 176.117 -0.006 0.000 1.140 151 I CA 0.675 61.857 61.300 -0.197 0.000 1.420 151 I CB 0.211 37.986 38.000 -0.375 0.000 1.387 151 I HN 0.613 nan 8.210 nan 0.000 0.553 152 I N 1.585 122.174 120.570 0.033 0.000 4.288 152 I HA 0.410 4.581 4.170 0.001 0.000 0.331 152 I C 0.459 176.719 176.117 0.238 0.000 1.322 152 I CA 0.054 61.428 61.300 0.123 0.000 1.149 152 I CB 0.439 38.487 38.000 0.081 0.000 1.112 152 I HN 0.523 nan 8.210 nan 0.000 0.403 153 E N 1.425 121.749 120.200 0.208 0.000 2.278 153 E HA 0.343 4.693 4.350 0.001 0.000 0.272 153 E C -1.933 174.820 176.600 0.256 0.000 0.890 153 E CA -0.659 55.872 56.400 0.219 0.000 0.770 153 E CB 2.384 32.190 29.700 0.177 0.000 1.212 153 E HN 0.251 nan 8.360 nan 0.000 0.415 154 F N 6.961 126.977 119.950 0.110 0.000 2.307 154 F HA 0.415 4.943 4.527 0.002 0.000 0.369 154 F C -2.301 173.485 175.800 -0.024 0.000 1.076 154 F CA -2.052 56.062 58.000 0.189 0.000 1.149 154 F CB 1.169 40.310 39.000 0.235 0.000 1.410 154 F HN 0.225 nan 8.300 nan 0.000 0.481 155 P HA 0.329 nan 4.420 nan 0.000 0.301 155 P C -1.382 176.005 177.300 0.145 0.000 1.337 155 P CA -0.489 62.659 63.100 0.080 0.000 0.889 155 P CB 2.438 34.123 31.700 -0.024 0.000 1.050 156 V N 3.828 123.846 119.914 0.175 0.000 2.444 156 V HA 0.335 4.455 4.120 0.001 0.000 0.294 156 V C -0.007 176.153 176.094 0.110 0.000 1.022 156 V CA -0.771 61.634 62.300 0.174 0.000 0.850 156 V CB 2.162 34.130 31.823 0.242 0.000 0.992 156 V HN 0.244 nan 8.190 nan 0.000 0.426 157 V N 6.143 126.099 119.914 0.070 0.000 2.334 157 V HA 0.414 4.535 4.120 0.001 0.000 0.281 157 V C -0.388 175.743 176.094 0.062 0.000 1.016 157 V CA -0.469 61.864 62.300 0.054 0.000 0.832 157 V CB 1.597 33.441 31.823 0.034 0.000 0.999 157 V HN 0.676 nan 8.190 nan 0.000 0.439 158 L N 6.560 127.815 121.223 0.054 0.000 2.257 158 L HA 0.574 4.914 4.340 0.001 0.000 0.290 158 L C -0.604 176.346 176.870 0.133 0.000 1.044 158 L CA -0.126 54.754 54.840 0.067 0.000 0.810 158 L CB 1.258 43.296 42.059 -0.035 0.000 1.193 158 L HN 0.629 nan 8.230 nan 0.000 0.425 159 L N 5.347 126.678 121.223 0.180 0.000 2.287 159 L HA 0.462 4.803 4.340 0.001 0.000 0.287 159 L C -0.224 176.759 176.870 0.189 0.000 1.022 159 L CA -0.051 54.885 54.840 0.159 0.000 0.814 159 L CB 1.195 43.319 42.059 0.109 0.000 1.217 159 L HN 0.694 nan 8.230 nan 0.000 0.420 160 N N 1.855 120.611 118.700 0.093 0.000 2.420 160 N HA 0.075 4.816 4.740 0.001 0.000 0.262 160 N C 1.155 176.642 175.510 -0.038 0.000 1.144 160 N CA 0.568 53.526 53.050 -0.154 0.000 0.952 160 N CB 0.904 39.310 38.487 -0.134 0.000 1.081 160 N HN 0.843 nan 8.380 nan 0.000 0.480 161 T N 0.716 115.267 114.554 -0.005 0.000 2.904 161 T HA -0.105 4.245 4.350 0.001 0.000 0.267 161 T C 1.235 175.950 174.700 0.025 0.000 1.059 161 T CA 1.128 63.278 62.100 0.084 0.000 1.137 161 T CB -0.352 68.651 68.868 0.225 0.000 0.879 161 T HN 0.541 nan 8.240 nan 0.000 0.467 162 H N 2.113 121.156 119.070 -0.044 0.000 2.284 162 H HA 0.060 4.617 4.556 0.002 0.000 0.304 162 H C 2.867 178.177 175.328 -0.031 0.000 1.069 162 H CA 2.219 58.249 56.048 -0.031 0.000 1.327 162 H CB -0.707 29.029 29.762 -0.044 0.000 1.387 162 H HN 0.604 nan 8.280 nan 0.000 0.498 163 T N -1.373 113.237 114.554 0.095 0.000 3.067 163 T HA 0.043 4.394 4.350 0.001 0.000 0.261 163 T C 1.117 175.835 174.700 0.029 0.000 1.110 163 T CA 0.603 62.730 62.100 0.045 0.000 1.113 163 T CB -0.239 68.643 68.868 0.023 0.000 0.917 163 T HN 0.369 nan 8.240 nan 0.000 0.499 164 L N -0.442 120.798 121.223 0.028 0.000 4.429 164 L HA -0.178 4.163 4.340 0.001 0.000 0.422 164 L C -0.016 176.871 176.870 0.028 0.000 1.149 164 L CA 0.604 55.460 54.840 0.026 0.000 0.972 164 L CB -2.147 39.923 42.059 0.018 0.000 2.059 164 L HN 0.446 nan 8.230 nan 0.000 0.870 165 E N 0.125 120.342 120.200 0.028 0.000 2.214 165 E HA 0.550 4.901 4.350 0.001 0.000 0.274 165 E C 0.105 176.730 176.600 0.043 0.000 0.977 165 E CA -0.872 55.545 56.400 0.029 0.000 0.827 165 E CB 1.530 31.244 29.700 0.024 0.000 1.130 165 E HN 0.143 nan 8.360 nan 0.000 0.394 166 I N 3.180 123.773 120.570 0.040 0.000 2.421 166 I HA -0.045 4.126 4.170 0.001 0.000 0.291 166 I C 1.234 177.379 176.117 0.047 0.000 1.089 166 I CA 0.535 61.864 61.300 0.049 0.000 1.354 166 I CB 0.363 38.383 38.000 0.033 0.000 1.413 166 I HN 0.616 nan 8.210 nan 0.000 0.513 167 E N 3.361 123.602 120.200 0.069 0.000 2.250 167 E HA 0.000 4.351 4.350 0.001 0.000 0.192 167 E C -0.429 176.177 176.600 0.011 0.000 0.986 167 E CA 0.685 57.115 56.400 0.050 0.000 0.849 167 E CB 0.363 30.123 29.700 0.100 0.000 0.797 167 E HN 0.612 nan 8.360 nan 0.000 0.482 168 D N -0.202 120.204 120.400 0.011 0.000 2.970 168 D HA 0.119 4.759 4.640 0.001 0.000 0.230 168 D C -1.329 174.990 176.300 0.032 0.000 1.276 168 D CA -0.271 53.727 54.000 -0.003 0.000 0.910 168 D CB 1.848 42.611 40.800 -0.061 0.000 1.590 168 D HN -0.111 nan 8.370 nan 0.000 0.551 169 T N -0.411 114.175 114.554 0.053 0.000 2.809 169 T HA 0.697 5.047 4.350 0.001 0.000 0.284 169 T C -1.031 173.757 174.700 0.147 0.000 0.992 169 T CA -0.783 61.361 62.100 0.074 0.000 0.957 169 T CB 0.603 69.493 68.868 0.035 0.000 0.942 169 T HN 0.182 nan 8.240 nan 0.000 0.439 170 F N 2.504 122.427 119.950 -0.045 0.000 2.557 170 F HA 0.581 5.109 4.527 0.002 0.000 0.316 170 F C -0.733 175.032 175.800 -0.058 0.000 1.141 170 F CA -0.826 57.138 58.000 -0.061 0.000 0.922 170 F CB 2.279 41.232 39.000 -0.079 0.000 1.194 170 F HN 0.798 nan 8.300 nan 0.000 0.443 171 Q N 5.686 125.088 119.800 -0.663 0.000 2.310 171 Q HA 0.410 4.751 4.340 0.001 0.000 0.270 171 Q C -1.696 173.811 176.000 -0.822 0.000 1.025 171 Q CA -0.741 54.700 55.803 -0.603 0.000 0.772 171 Q CB 1.701 30.193 28.738 -0.410 0.000 1.253 171 Q HN 0.632 nan 8.270 nan 0.000 0.450 172 Q N 2.629 122.030 119.800 -0.664 0.000 2.353 172 Q HA 0.338 4.679 4.340 0.001 0.000 0.268 172 Q C -1.422 174.400 176.000 -0.297 0.000 1.045 172 Q CA -0.515 55.012 55.803 -0.461 0.000 0.811 172 Q CB 1.703 30.240 28.738 -0.335 0.000 1.305 172 Q HN 0.615 nan 8.270 nan 0.000 0.447 173 Y N 0.044 120.328 120.300 -0.026 0.000 2.335 173 Y HA 0.430 4.980 4.550 0.001 0.000 0.323 173 Y C 0.333 176.274 175.900 0.068 0.000 1.224 173 Y CA -0.588 57.532 58.100 0.032 0.000 1.241 173 Y CB 1.211 39.677 38.460 0.011 0.000 1.235 173 Y HN 0.187 nan 8.280 nan 0.000 0.492 174 V N 2.739 122.829 119.914 0.293 0.000 2.604 174 V HA 0.455 4.575 4.120 0.001 0.000 0.305 174 V C -0.419 175.774 176.094 0.166 0.000 1.043 174 V CA -1.411 61.026 62.300 0.228 0.000 0.888 174 V CB 1.792 33.790 31.823 0.293 0.000 0.995 174 V HN 0.625 nan 8.190 nan 0.000 0.429 175 R N 5.658 126.238 120.500 0.133 0.000 2.202 175 R HA 0.394 4.734 4.340 0.001 0.000 0.334 175 R C -2.439 173.912 176.300 0.084 0.000 1.036 175 R CA -1.529 54.625 56.100 0.090 0.000 0.878 175 R CB 1.182 31.526 30.300 0.073 0.000 1.067 175 R HN 0.501 nan 8.270 nan 0.000 0.457 176 P HA 0.114 nan 4.420 nan 0.000 0.278 176 P C -0.835 176.482 177.300 0.029 0.000 1.238 176 P CA -0.053 63.071 63.100 0.040 0.000 0.794 176 P CB 1.244 32.965 31.700 0.034 0.000 0.955 177 E N 0.981 121.191 120.200 0.016 0.000 2.539 177 E HA 0.092 4.443 4.350 0.001 0.000 0.215 177 E C 1.173 177.767 176.600 -0.010 0.000 0.965 177 E CA -0.166 56.242 56.400 0.012 0.000 1.019 177 E CB 0.235 29.951 29.700 0.026 0.000 1.059 177 E HN 0.301 nan 8.360 nan 0.000 0.496 178 I N 0.781 121.330 120.570 -0.035 0.000 3.025 178 I HA -0.010 4.161 4.170 0.001 0.000 0.236 178 I C 0.413 176.495 176.117 -0.058 0.000 1.063 178 I CA 0.918 62.180 61.300 -0.064 0.000 1.476 178 I CB -0.805 37.124 38.000 -0.117 0.000 1.331 178 I HN -0.073 nan 8.210 nan 0.000 0.457 179 N N 0.914 119.573 118.700 -0.069 0.000 3.229 179 N HA 0.078 4.818 4.740 0.001 0.000 0.275 179 N C 1.075 176.607 175.510 0.036 0.000 1.225 179 N CA -0.064 52.983 53.050 -0.006 0.000 1.119 179 N CB 0.745 39.243 38.487 0.020 0.000 1.392 179 N HN 0.137 nan 8.380 nan 0.000 0.520 180 T N 0.097 114.665 114.554 0.023 0.000 2.833 180 T HA -0.125 4.226 4.350 0.001 0.000 0.269 180 T C 0.764 175.485 174.700 0.034 0.000 1.054 180 T CA 1.318 63.434 62.100 0.027 0.000 1.135 180 T CB 0.071 68.949 68.868 0.018 0.000 0.869 180 T HN 0.304 nan 8.240 nan 0.000 0.466 181 Q N 1.701 121.525 119.800 0.039 0.000 2.294 181 Q HA 0.345 4.686 4.340 0.001 0.000 0.257 181 Q C -0.244 175.790 176.000 0.057 0.000 0.955 181 Q CA -0.090 55.736 55.803 0.038 0.000 0.936 181 Q CB 1.178 29.935 28.738 0.032 0.000 1.188 181 Q HN 0.527 nan 8.270 nan 0.000 0.420 182 L N 1.207 122.455 121.223 0.042 0.000 2.439 182 L HA 0.133 4.473 4.340 0.001 0.000 0.269 182 L C 1.015 177.911 176.870 0.042 0.000 1.179 182 L CA -0.119 54.749 54.840 0.048 0.000 0.828 182 L CB 0.628 42.698 42.059 0.017 0.000 1.106 182 L HN 0.567 nan 8.230 nan 0.000 0.467 183 S N 0.556 116.284 115.700 0.047 0.000 2.585 183 S HA -0.033 4.438 4.470 0.001 0.000 0.273 183 S C 0.862 175.487 174.600 0.041 0.000 1.339 183 S CA -0.542 57.682 58.200 0.040 0.000 1.028 183 S CB 1.027 64.244 63.200 0.029 0.000 0.906 183 S HN 0.727 nan 8.310 nan 0.000 0.528 184 D N 2.293 122.722 120.400 0.049 0.000 2.104 184 D HA -0.170 4.470 4.640 0.001 0.000 0.194 184 D C 1.529 177.867 176.300 0.063 0.000 0.994 184 D CA 1.590 55.617 54.000 0.044 0.000 0.830 184 D CB -0.396 40.432 40.800 0.047 0.000 0.959 184 D HN 0.668 nan 8.370 nan 0.000 0.452 185 F N 0.639 120.564 119.950 -0.043 0.000 2.102 185 F HA -0.211 4.317 4.527 0.001 0.000 0.298 185 F C 2.570 178.348 175.800 -0.037 0.000 1.105 185 F CA 1.703 59.678 58.000 -0.042 0.000 1.239 185 F CB -0.758 38.209 39.000 -0.056 0.000 0.991 185 F HN 0.148 nan 8.300 nan 0.000 0.474 186 C N 1.025 120.328 119.300 0.005 0.000 2.413 186 C HA -0.187 4.274 4.460 0.001 0.000 0.276 186 C C 2.770 177.675 174.990 -0.142 0.000 1.236 186 C CA 1.576 60.545 59.018 -0.082 0.000 1.735 186 C CB -1.429 26.330 27.740 0.031 0.000 2.031 186 C HN 0.589 nan 8.230 nan 0.000 0.474 187 I N 0.272 120.787 120.570 -0.091 0.000 2.315 187 I HA -0.142 4.029 4.170 0.001 0.000 0.248 187 I C 2.777 178.821 176.117 -0.122 0.000 1.117 187 I CA 1.723 62.970 61.300 -0.088 0.000 1.404 187 I CB -0.579 37.387 38.000 -0.057 0.000 1.071 187 I HN 0.354 nan 8.210 nan 0.000 0.419 188 S N 0.777 116.381 115.700 -0.161 0.000 2.383 188 S HA -0.142 4.328 4.470 0.001 0.000 0.227 188 S C 1.870 176.322 174.600 -0.245 0.000 1.026 188 S CA 1.193 59.286 58.200 -0.179 0.000 0.981 188 S CB -0.137 62.964 63.200 -0.165 0.000 0.818 188 S HN 0.317 nan 8.310 nan 0.000 0.472 189 L N 1.363 122.356 121.223 -0.385 0.000 2.022 189 L HA 0.035 4.376 4.340 0.001 0.000 0.204 189 L C 2.752 179.505 176.870 -0.194 0.000 1.076 189 L CA 2.504 57.124 54.840 -0.367 0.000 0.749 189 L CB -1.222 40.495 42.059 -0.569 0.000 0.903 189 L HN 0.479 nan 8.230 nan 0.000 0.439 190 T N -2.748 111.714 114.554 -0.153 0.000 2.915 190 T HA 0.084 4.435 4.350 0.001 0.000 0.269 190 T C 1.451 176.126 174.700 -0.042 0.000 1.071 190 T CA 0.596 62.654 62.100 -0.070 0.000 1.132 190 T CB -0.896 67.948 68.868 -0.041 0.000 0.878 190 T HN 0.800 nan 8.240 nan 0.000 0.479 191 G N 1.485 110.245 108.800 -0.066 0.000 2.225 191 G HA2 -0.190 3.771 3.960 0.001 0.000 0.264 191 G HA3 -0.190 3.771 3.960 0.001 0.000 0.264 191 G C -0.108 174.768 174.900 -0.039 0.000 1.060 191 G CA 0.139 45.211 45.100 -0.046 0.000 0.833 191 G HN 0.708 nan 8.290 nan 0.000 0.498 192 I N 1.866 122.398 120.570 -0.063 0.000 2.382 192 I HA 0.326 4.496 4.170 0.001 0.000 0.285 192 I C 1.069 177.108 176.117 -0.130 0.000 1.007 192 I CA -0.492 60.735 61.300 -0.121 0.000 1.142 192 I CB 1.517 39.449 38.000 -0.113 0.000 1.289 192 I HN 0.273 nan 8.210 nan 0.000 0.453 193 T N 0.992 115.457 114.554 -0.148 0.000 2.860 193 T HA 0.057 4.407 4.350 0.001 0.000 0.299 193 T C 0.852 175.482 174.700 -0.117 0.000 1.045 193 T CA -0.347 61.686 62.100 -0.111 0.000 1.071 193 T CB 1.570 70.381 68.868 -0.095 0.000 0.985 193 T HN 0.595 nan 8.240 nan 0.000 0.537 194 Q N 0.515 120.271 119.800 -0.074 0.000 2.096 194 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 194 Q C 1.827 177.786 176.000 -0.068 0.000 0.982 194 Q CA 2.308 58.077 55.803 -0.057 0.000 0.850 194 Q CB -0.801 27.918 28.738 -0.032 0.000 0.901 194 Q HN 0.904 nan 8.270 nan 0.000 0.422 195 D N -0.754 119.604 120.400 -0.070 0.000 2.182 195 D HA -0.189 4.452 4.640 0.001 0.000 0.201 195 D C 1.676 177.921 176.300 -0.091 0.000 0.986 195 D CA 1.307 55.269 54.000 -0.064 0.000 0.847 195 D CB -0.004 40.764 40.800 -0.053 0.000 0.942 195 D HN 0.444 nan 8.370 nan 0.000 0.467 196 Q N -0.544 119.157 119.800 -0.165 0.000 2.084 196 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 196 Q C 2.446 178.320 176.000 -0.211 0.000 0.978 196 Q CA 1.827 57.463 55.803 -0.278 0.000 0.844 196 Q CB -0.008 28.370 28.738 -0.600 0.000 0.898 196 Q HN 0.428 nan 8.270 nan 0.000 0.426 197 V N -1.544 118.273 119.914 -0.161 0.000 2.591 197 V HA -0.157 3.964 4.120 0.001 0.000 0.249 197 V C 1.347 177.435 176.094 -0.010 0.000 1.053 197 V CA 1.660 63.928 62.300 -0.054 0.000 1.068 197 V CB -0.482 31.324 31.823 -0.029 0.000 0.689 197 V HN 0.111 nan 8.190 nan 0.000 0.462 198 D N 1.181 121.567 120.400 -0.023 0.000 2.123 198 D HA -0.133 4.507 4.640 0.001 0.000 0.196 198 D C 2.320 178.623 176.300 0.005 0.000 0.992 198 D CA 1.671 55.668 54.000 -0.005 0.000 0.833 198 D CB -0.280 40.513 40.800 -0.012 0.000 0.954 198 D HN 0.491 nan 8.370 nan 0.000 0.455 199 R N 0.269 120.769 120.500 0.000 0.000 2.310 199 R HA 0.301 4.641 4.340 0.001 0.000 0.202 199 R C 0.670 176.993 176.300 0.037 0.000 0.933 199 R CA -0.154 55.955 56.100 0.014 0.000 1.054 199 R CB 0.412 30.717 30.300 0.008 0.000 0.985 199 R HN 0.021 nan 8.270 nan 0.000 0.489 200 A N 1.085 123.936 122.820 0.050 0.000 2.287 200 A HA 0.221 4.541 4.320 0.001 0.000 0.273 200 A C -0.473 177.156 177.584 0.075 0.000 1.091 200 A CA -0.581 51.509 52.037 0.088 0.000 0.817 200 A CB 0.492 19.574 19.000 0.136 0.000 1.069 200 A HN -0.018 nan 8.150 nan 0.000 0.492 201 D N 0.121 120.569 120.400 0.079 0.000 2.387 201 D HA 0.447 5.088 4.640 0.001 0.000 0.251 201 D C 0.825 177.181 176.300 0.093 0.000 1.141 201 D CA 0.386 54.427 54.000 0.068 0.000 0.987 201 D CB 0.688 41.516 40.800 0.047 0.000 1.116 201 D HN 0.673 nan 8.370 nan 0.000 0.491 202 T N -1.830 112.779 114.554 0.092 0.000 2.860 202 T HA 0.053 4.404 4.350 0.001 0.000 0.299 202 T C 1.204 175.999 174.700 0.159 0.000 1.045 202 T CA -0.564 61.615 62.100 0.133 0.000 1.071 202 T CB 0.279 69.224 68.868 0.129 0.000 0.985 202 T HN 0.274 nan 8.240 nan 0.000 0.537 203 F N 2.886 122.881 119.950 0.076 0.000 2.126 203 F HA 0.084 4.612 4.527 0.002 0.000 0.299 203 F C -1.029 174.816 175.800 0.075 0.000 1.096 203 F CA 0.948 58.999 58.000 0.085 0.000 1.255 203 F CB -1.402 37.632 39.000 0.055 0.000 0.997 203 F HN 0.477 nan 8.300 nan 0.000 0.479 204 P HA -0.182 nan 4.420 nan 0.000 0.216 204 P C 1.326 178.541 177.300 -0.142 0.000 1.153 204 P CA 1.939 64.970 63.100 -0.117 0.000 0.848 204 P CB -0.185 31.575 31.700 0.100 0.000 0.787 205 Q N -0.745 119.027 119.800 -0.047 0.000 2.181 205 Q HA -0.105 4.236 4.340 0.001 0.000 0.205 205 Q C 2.044 177.978 176.000 -0.110 0.000 0.980 205 Q CA 1.206 56.980 55.803 -0.048 0.000 0.862 205 Q CB -0.697 28.043 28.738 0.002 0.000 0.905 205 Q HN 0.130 nan 8.270 nan 0.000 0.429 206 V N 0.588 120.405 119.914 -0.163 0.000 2.323 206 V HA -0.205 3.916 4.120 0.001 0.000 0.244 206 V C 2.052 177.900 176.094 -0.410 0.000 1.041 206 V CA 1.189 63.363 62.300 -0.210 0.000 1.025 206 V CB -0.413 31.342 31.823 -0.113 0.000 0.656 206 V HN 0.305 nan 8.190 nan 0.000 0.451 207 L N 0.377 121.256 121.223 -0.573 0.000 2.046 207 L HA -0.147 4.193 4.340 0.001 0.000 0.208 207 L C 2.396 179.076 176.870 -0.316 0.000 1.077 207 L CA 2.003 56.519 54.840 -0.539 0.000 0.747 207 L CB -0.844 40.865 42.059 -0.583 0.000 0.896 207 L HN 0.156 nan 8.230 nan 0.000 0.432 208 K N 0.225 120.480 120.400 -0.242 0.000 2.009 208 K HA -0.232 4.088 4.320 0.001 0.000 0.210 208 K C 2.133 178.621 176.600 -0.187 0.000 1.049 208 K CA 1.930 58.115 56.287 -0.171 0.000 0.929 208 K CB -0.172 32.257 32.500 -0.118 0.000 0.714 208 K HN 0.415 nan 8.250 nan 0.000 0.440 209 K N 0.252 120.549 120.400 -0.171 0.000 2.103 209 K HA -0.106 4.215 4.320 0.001 0.000 0.207 209 K C 2.087 178.527 176.600 -0.267 0.000 1.048 209 K CA 1.273 57.467 56.287 -0.155 0.000 0.930 209 K CB -0.059 32.440 32.500 -0.002 0.000 0.716 209 K HN -0.016 nan 8.250 nan 0.000 0.444 210 V N 1.509 121.254 119.914 -0.281 0.000 2.427 210 V HA -0.206 3.915 4.120 0.001 0.000 0.248 210 V C 2.104 178.004 176.094 -0.324 0.000 1.051 210 V CA 1.469 63.568 62.300 -0.335 0.000 1.048 210 V CB -0.305 31.177 31.823 -0.568 0.000 0.666 210 V HN 0.261 nan 8.190 nan 0.000 0.456 211 I N 0.094 120.488 120.570 -0.294 0.000 2.315 211 I HA -0.200 3.971 4.170 0.001 0.000 0.248 211 I C 2.180 178.114 176.117 -0.304 0.000 1.117 211 I CA 1.333 62.438 61.300 -0.324 0.000 1.404 211 I CB -0.397 37.441 38.000 -0.270 0.000 1.071 211 I HN 0.299 nan 8.210 nan 0.000 0.419 212 D N 0.661 120.898 120.400 -0.273 0.000 2.144 212 D HA -0.175 4.466 4.640 0.001 0.000 0.199 212 D C 2.141 178.261 176.300 -0.299 0.000 0.984 212 D CA 0.966 54.815 54.000 -0.252 0.000 0.834 212 D CB -0.217 40.450 40.800 -0.220 0.000 0.955 212 D HN 0.183 nan 8.370 nan 0.000 0.465 213 L N 0.115 121.102 121.223 -0.393 0.000 2.093 213 L HA -0.073 4.268 4.340 0.001 0.000 0.208 213 L C 1.974 178.623 176.870 -0.368 0.000 1.085 213 L CA 1.142 55.721 54.840 -0.434 0.000 0.755 213 L CB -0.319 41.356 42.059 -0.640 0.000 0.904 213 L HN 0.107 nan 8.230 nan 0.000 0.435 214 M N -0.719 118.660 119.600 -0.369 0.000 2.200 214 M HA -0.196 4.285 4.480 0.001 0.000 0.265 214 M C 2.085 178.168 176.300 -0.361 0.000 1.066 214 M CA 1.471 56.531 55.300 -0.401 0.000 1.127 214 M CB -0.184 32.142 32.600 -0.456 0.000 1.379 214 M HN 0.108 nan 8.290 nan 0.000 0.420 215 K N 0.246 120.468 120.400 -0.297 0.000 2.103 215 K HA -0.097 4.224 4.320 0.001 0.000 0.204 215 K C 1.862 178.352 176.600 -0.183 0.000 1.052 215 K CA 0.920 57.076 56.287 -0.219 0.000 0.945 215 K CB -0.174 32.216 32.500 -0.184 0.000 0.722 215 K HN 0.136 nan 8.250 nan 0.000 0.443 216 L N 1.412 122.513 121.223 -0.203 0.000 2.141 216 L HA -0.108 4.232 4.340 0.001 0.000 0.209 216 L C 1.626 178.395 176.870 -0.167 0.000 1.094 216 L CA 1.723 56.460 54.840 -0.171 0.000 0.763 216 L CB 0.020 41.964 42.059 -0.193 0.000 0.908 216 L HN -0.066 nan 8.230 nan 0.000 0.437 217 K N 0.135 120.394 120.400 -0.235 0.000 2.404 217 K HA 0.082 4.403 4.320 0.001 0.000 0.194 217 K C -0.094 176.394 176.600 -0.187 0.000 1.023 217 K CA 0.151 56.269 56.287 -0.282 0.000 1.094 217 K CB 0.191 32.410 32.500 -0.467 0.000 0.841 217 K HN 0.391 nan 8.250 nan 0.000 0.523 218 E N 1.014 121.138 120.200 -0.126 0.000 2.416 218 E HA -0.194 4.156 4.350 0.001 0.000 0.249 218 E C -0.781 175.831 176.600 0.020 0.000 1.124 218 E CA 0.177 56.569 56.400 -0.014 0.000 0.732 218 E CB -1.997 27.762 29.700 0.098 0.000 1.286 218 E HN 0.272 nan 8.360 nan 0.000 0.394 219 L N 0.113 121.205 121.223 -0.219 0.000 2.360 219 L HA 0.292 4.633 4.340 0.001 0.000 0.276 219 L C 1.725 178.474 176.870 -0.202 0.000 1.121 219 L CA 0.911 55.524 54.840 -0.378 0.000 0.845 219 L CB 0.722 42.130 42.059 -1.085 0.000 1.143 219 L HN 0.449 nan 8.230 nan 0.000 0.452 220 G N 1.696 110.614 108.800 0.197 0.000 2.225 220 G HA2 -0.356 3.605 3.960 0.001 0.000 0.254 220 G HA3 -0.356 3.605 3.960 0.001 0.000 0.254 220 G C 0.777 175.772 174.900 0.157 0.000 0.988 220 G CA 0.790 46.086 45.100 0.328 0.000 0.625 220 G HN 0.717 nan 8.290 nan 0.000 0.527 221 T N -2.591 112.011 114.554 0.079 0.000 3.111 221 T HA 0.342 4.692 4.350 0.001 0.000 0.236 221 T C 1.871 176.564 174.700 -0.012 0.000 0.984 221 T CA 1.513 63.631 62.100 0.029 0.000 1.195 221 T CB 0.146 69.012 68.868 -0.003 0.000 0.929 221 T HN 0.286 nan 8.240 nan 0.000 0.431 222 K N -0.581 119.781 120.400 -0.065 0.000 2.313 222 K HA 0.233 4.553 4.320 0.001 0.000 0.197 222 K C -0.677 175.670 176.600 -0.421 0.000 1.061 222 K CA 0.001 56.115 56.287 -0.288 0.000 0.980 222 K CB 0.492 32.728 32.500 -0.440 0.000 0.888 222 K HN 0.395 nan 8.250 nan 0.000 0.502 223 Y N 1.341 121.715 120.300 0.123 0.000 2.364 223 Y HA 0.313 4.864 4.550 0.002 0.000 0.340 223 Y C -0.403 175.667 175.900 0.284 0.000 0.975 223 Y CA -1.037 57.191 58.100 0.213 0.000 1.089 223 Y CB 1.558 40.231 38.460 0.356 0.000 1.192 223 Y HN -0.249 nan 8.280 nan 0.000 0.454 224 K N 3.530 124.176 120.400 0.410 0.000 2.350 224 K HA 0.272 4.593 4.320 0.001 0.000 0.279 224 K C -1.332 175.602 176.600 0.556 0.000 1.027 224 K CA -0.047 56.473 56.287 0.388 0.000 0.969 224 K CB 0.428 33.053 32.500 0.209 0.000 0.954 224 K HN 0.740 nan 8.250 nan 0.000 0.474 225 Y N -0.831 119.681 120.300 0.354 0.000 2.624 225 Y HA 0.526 5.077 4.550 0.001 0.000 0.334 225 Y C -1.338 174.587 175.900 0.042 0.000 1.155 225 Y CA -1.057 57.181 58.100 0.230 0.000 1.046 225 Y CB 1.553 40.136 38.460 0.204 0.000 1.316 225 Y HN 0.436 nan 8.280 nan 0.000 0.457 226 S N 2.467 117.906 115.700 -0.435 0.000 2.546 226 S HA 0.665 5.136 4.470 0.001 0.000 0.274 226 S C -1.473 173.051 174.600 -0.126 0.000 1.121 226 S CA -0.864 57.013 58.200 -0.538 0.000 0.887 226 S CB 0.989 63.611 63.200 -0.964 0.000 1.094 226 S HN 0.853 nan 8.310 nan 0.000 0.474 227 L N 3.444 124.681 121.223 0.023 0.000 2.436 227 L HA 0.589 4.930 4.340 0.001 0.000 0.265 227 L C -0.256 176.690 176.870 0.126 0.000 1.168 227 L CA -0.528 54.403 54.840 0.152 0.000 0.815 227 L CB 0.720 42.914 42.059 0.226 0.000 1.109 227 L HN 0.626 nan 8.230 nan 0.000 0.462 228 L N 2.066 123.356 121.223 0.111 0.000 2.431 228 L HA 0.672 5.013 4.340 0.001 0.000 0.266 228 L C -0.585 176.335 176.870 0.083 0.000 0.978 228 L CA 0.034 54.946 54.840 0.121 0.000 0.822 228 L CB 2.305 44.411 42.059 0.080 0.000 1.310 228 L HN 0.801 nan 8.230 nan 0.000 0.409 229 T N -0.799 113.825 114.554 0.117 0.000 2.903 229 T HA 0.366 4.716 4.350 0.001 0.000 0.299 229 T C -0.969 173.785 174.700 0.091 0.000 1.093 229 T CA -0.761 61.365 62.100 0.044 0.000 1.002 229 T CB 1.637 70.470 68.868 -0.059 0.000 1.127 229 T HN 0.536 nan 8.240 nan 0.000 0.488 230 D N 0.678 121.114 120.400 0.059 0.000 2.374 230 D HA 0.509 5.150 4.640 0.001 0.000 0.240 230 D C 0.981 177.318 176.300 0.062 0.000 1.229 230 D CA 1.698 55.733 54.000 0.058 0.000 0.895 230 D CB -0.586 40.237 40.800 0.037 0.000 1.046 230 D HN 1.165 nan 8.370 nan 0.000 0.498 231 G N 2.575 111.421 108.800 0.077 0.000 2.685 231 G HA2 -0.174 3.786 3.960 0.001 0.000 0.387 231 G HA3 -0.174 3.786 3.960 0.001 0.000 0.387 231 G C 0.729 175.741 174.900 0.188 0.000 1.324 231 G CA -0.021 45.118 45.100 0.065 0.000 0.878 231 G HN 0.714 nan 8.290 nan 0.000 0.527 232 S N -1.937 113.886 115.700 0.206 0.000 2.492 232 S HA 0.091 4.561 4.470 0.001 0.000 0.218 232 S C 1.673 176.413 174.600 0.234 0.000 1.016 232 S CA 1.155 59.571 58.200 0.360 0.000 0.916 232 S CB -0.073 63.376 63.200 0.415 0.000 0.791 232 S HN 0.759 nan 8.310 nan 0.000 0.513 233 W N 3.169 124.446 121.300 -0.038 0.000 2.280 233 W HA -0.202 4.458 4.660 0.001 0.000 0.332 233 W C 1.564 177.964 176.519 -0.198 0.000 1.300 233 W CA 1.409 58.627 57.345 -0.211 0.000 1.274 233 W CB -1.380 27.971 29.460 -0.182 0.000 1.141 233 W HN 0.323 nan 8.180 nan 0.000 0.474 234 D N -1.250 119.308 120.400 0.263 0.000 2.160 234 D HA -0.254 4.386 4.640 0.001 0.000 0.189 234 D C 2.153 178.568 176.300 0.193 0.000 1.003 234 D CA 2.549 56.771 54.000 0.370 0.000 0.846 234 D CB -0.684 40.186 40.800 0.116 0.000 0.949 234 D HN -0.023 nan 8.370 nan 0.000 0.446 235 M N -0.104 119.347 119.600 -0.248 0.000 2.191 235 M HA -0.015 4.465 4.480 0.001 0.000 0.262 235 M C 2.195 178.373 176.300 -0.203 0.000 1.083 235 M CA 1.055 56.147 55.300 -0.347 0.000 1.154 235 M CB -0.518 31.430 32.600 -1.087 0.000 1.344 235 M HN 0.066 nan 8.290 nan 0.000 0.431 236 S N -0.750 114.809 115.700 -0.235 0.000 2.447 236 S HA -0.140 4.331 4.470 0.001 0.000 0.233 236 S C 1.898 176.442 174.600 -0.094 0.000 1.006 236 S CA 1.478 59.665 58.200 -0.022 0.000 0.957 236 S CB -0.177 63.135 63.200 0.188 0.000 0.773 236 S HN 0.522 nan 8.310 nan 0.000 0.507 237 K N -0.658 119.609 120.400 -0.221 0.000 2.378 237 K HA 0.281 4.601 4.320 0.001 0.000 0.222 237 K C 1.426 177.789 176.600 -0.395 0.000 1.178 237 K CA 0.190 56.222 56.287 -0.426 0.000 0.827 237 K CB -0.275 31.703 32.500 -0.870 0.000 1.412 237 K HN 0.225 nan 8.250 nan 0.000 0.443 238 F N 1.840 121.655 119.950 -0.226 0.000 2.084 238 F HA -0.097 4.430 4.527 0.001 0.000 0.296 238 F C 2.253 177.804 175.800 -0.415 0.000 1.111 238 F CA 0.795 58.605 58.000 -0.317 0.000 1.224 238 F CB -0.836 37.985 39.000 -0.299 0.000 0.991 238 F HN 0.101 nan 8.300 nan 0.000 0.471 239 L N 0.564 121.656 121.223 -0.217 0.000 2.056 239 L HA -0.188 4.153 4.340 0.001 0.000 0.207 239 L C 2.036 178.862 176.870 -0.074 0.000 1.078 239 L CA 1.761 56.425 54.840 -0.293 0.000 0.749 239 L CB -1.235 40.752 42.059 -0.120 0.000 0.901 239 L HN 0.257 nan 8.230 nan 0.000 0.433 240 N N -0.564 118.176 118.700 0.067 0.000 2.036 240 N HA -0.255 4.486 4.740 0.001 0.000 0.195 240 N C 1.967 177.464 175.510 -0.023 0.000 1.037 240 N CA 1.888 54.986 53.050 0.080 0.000 0.855 240 N CB -0.184 38.279 38.487 -0.040 0.000 1.033 240 N HN 0.428 nan 8.380 nan 0.000 0.423 241 I N 0.308 120.823 120.570 -0.091 0.000 2.315 241 I HA -0.215 3.955 4.170 0.001 0.000 0.248 241 I C 2.566 178.593 176.117 -0.150 0.000 1.117 241 I CA 0.782 62.021 61.300 -0.102 0.000 1.404 241 I CB -0.205 37.746 38.000 -0.083 0.000 1.071 241 I HN 0.295 nan 8.210 nan 0.000 0.419 242 Q N 0.458 120.102 119.800 -0.261 0.000 2.046 242 Q HA -0.170 4.171 4.340 0.001 0.000 0.200 242 Q C 2.343 178.137 176.000 -0.344 0.000 0.975 242 Q CA 1.995 57.531 55.803 -0.445 0.000 0.836 242 Q CB -0.508 27.680 28.738 -0.916 0.000 0.896 242 Q HN 0.508 nan 8.270 nan 0.000 0.428 243 C N 0.429 119.595 119.300 -0.223 0.000 2.425 243 C HA -0.136 4.325 4.460 0.001 0.000 0.277 243 C C 2.557 177.535 174.990 -0.020 0.000 1.280 243 C CA 0.902 59.884 59.018 -0.059 0.000 1.744 243 C CB -0.888 26.875 27.740 0.038 0.000 1.989 243 C HN 0.607 nan 8.230 nan 0.000 0.491 244 Q N 0.238 120.024 119.800 -0.022 0.000 2.002 244 Q HA -0.193 4.147 4.340 0.001 0.000 0.204 244 Q C 2.245 178.234 176.000 -0.018 0.000 0.988 244 Q CA 1.559 57.355 55.803 -0.013 0.000 0.843 244 Q CB -0.284 28.438 28.738 -0.026 0.000 0.908 244 Q HN 0.655 nan 8.270 nan 0.000 0.420 245 L N -0.109 121.083 121.223 -0.052 0.000 2.042 245 L HA -0.192 4.149 4.340 0.001 0.000 0.210 245 L C 2.282 179.157 176.870 0.007 0.000 1.076 245 L CA 0.961 55.776 54.840 -0.042 0.000 0.749 245 L CB -0.258 41.750 42.059 -0.085 0.000 0.893 245 L HN 0.107 nan 8.230 nan 0.000 0.432 246 S N -0.824 114.883 115.700 0.011 0.000 2.607 246 S HA 0.017 4.488 4.470 0.001 0.000 0.224 246 S C 0.649 175.330 174.600 0.136 0.000 0.969 246 S CA -0.003 58.259 58.200 0.104 0.000 0.927 246 S CB -0.069 63.223 63.200 0.153 0.000 0.772 246 S HN 0.318 nan 8.310 nan 0.000 0.533 247 R N -0.074 120.478 120.500 0.087 0.000 3.651 247 R HA -0.149 4.191 4.340 0.001 0.000 0.292 247 R C -0.942 175.386 176.300 0.047 0.000 1.161 247 R CA 0.337 56.506 56.100 0.114 0.000 0.787 247 R CB -2.256 28.165 30.300 0.202 0.000 1.249 247 R HN 0.349 nan 8.270 nan 0.000 0.476 248 L N 0.745 121.929 121.223 -0.064 0.000 2.325 248 L HA 0.325 4.665 4.340 0.001 0.000 0.279 248 L C 0.925 177.782 176.870 -0.021 0.000 1.054 248 L CA -0.775 53.968 54.840 -0.162 0.000 0.804 248 L CB 1.084 43.032 42.059 -0.185 0.000 1.200 248 L HN -0.064 nan 8.230 nan 0.000 0.436 249 K N 2.671 123.073 120.400 0.004 0.000 2.412 249 K HA -0.025 4.295 4.320 0.001 0.000 0.281 249 K C -0.752 175.902 176.600 0.089 0.000 1.027 249 K CA -0.037 56.291 56.287 0.069 0.000 0.989 249 K CB 0.339 32.887 32.500 0.081 0.000 0.935 249 K HN 0.395 nan 8.250 nan 0.000 0.475 250 Y N 6.865 127.172 120.300 0.011 0.000 2.650 250 Y HA 0.005 4.556 4.550 0.001 0.000 0.331 250 Y C -1.697 174.214 175.900 0.018 0.000 1.165 250 Y CA -1.179 56.926 58.100 0.008 0.000 1.473 250 Y CB 0.444 38.901 38.460 -0.005 0.000 1.224 250 Y HN 0.450 nan 8.280 nan 0.000 0.533 251 P HA 0.068 nan 4.420 nan 0.000 0.271 251 P C -2.421 174.864 177.300 -0.025 0.000 1.233 251 P CA -1.412 61.620 63.100 -0.112 0.000 0.764 251 P CB 1.259 32.825 31.700 -0.223 0.000 0.825 252 P HA -0.192 nan 4.420 nan 0.000 0.217 252 P C 1.320 178.743 177.300 0.206 0.000 1.148 252 P CA 1.289 64.509 63.100 0.200 0.000 0.828 252 P CB -0.556 31.259 31.700 0.192 0.000 0.783 253 F N -0.893 119.158 119.950 0.168 0.000 2.408 253 F HA 0.106 4.634 4.527 0.002 0.000 0.300 253 F C 1.568 177.496 175.800 0.213 0.000 1.090 253 F CA 0.881 58.993 58.000 0.187 0.000 1.427 253 F CB -1.060 38.069 39.000 0.214 0.000 1.070 253 F HN -0.151 nan 8.300 nan 0.000 0.549 254 A N -0.013 122.540 122.820 -0.444 0.000 2.465 254 A HA 0.249 4.570 4.320 0.001 0.000 0.255 254 A C 1.825 179.612 177.584 0.340 0.000 1.274 254 A CA -0.357 51.557 52.037 -0.206 0.000 0.920 254 A CB -0.526 18.128 19.000 -0.576 0.000 1.033 254 A HN 0.366 nan 8.150 nan 0.000 0.516 255 K N 0.664 121.281 120.400 0.363 0.000 2.439 255 K HA -0.036 4.285 4.320 0.001 0.000 0.197 255 K C 0.471 177.290 176.600 0.365 0.000 1.041 255 K CA 0.829 57.354 56.287 0.396 0.000 0.970 255 K CB 0.112 32.762 32.500 0.250 0.000 0.773 255 K HN 0.557 nan 8.250 nan 0.000 0.479 256 K N -0.203 120.413 120.400 0.360 0.000 2.532 256 K HA 0.243 4.564 4.320 0.001 0.000 0.265 256 K C -1.707 175.101 176.600 0.348 0.000 0.948 256 K CA -0.845 55.555 56.287 0.189 0.000 0.842 256 K CB 1.404 33.911 32.500 0.013 0.000 1.392 256 K HN 0.047 nan 8.250 nan 0.000 0.436 257 W N 0.641 121.959 121.300 0.029 0.000 2.959 257 W HA 0.593 5.253 4.660 0.000 0.000 0.358 257 W C -1.673 174.848 176.519 0.004 0.000 1.228 257 W CA -1.167 56.184 57.345 0.009 0.000 1.183 257 W CB 0.398 29.882 29.460 0.040 0.000 1.467 257 W HN 0.338 nan 8.180 nan 0.000 0.578 258 I N 3.302 124.003 120.570 0.217 0.000 2.304 258 I HA 0.152 4.323 4.170 0.001 0.000 0.291 258 I C 0.032 176.327 176.117 0.298 0.000 1.018 258 I CA -0.653 60.722 61.300 0.126 0.000 1.260 258 I CB 0.673 38.715 38.000 0.070 0.000 1.390 258 I HN 0.363 nan 8.210 nan 0.000 0.475 259 N N 6.767 125.590 118.700 0.206 0.000 2.406 259 N HA 0.169 4.910 4.740 0.001 0.000 0.251 259 N C 0.594 176.199 175.510 0.160 0.000 1.069 259 N CA 0.114 53.314 53.050 0.251 0.000 0.947 259 N CB 1.164 39.783 38.487 0.219 0.000 1.111 259 N HN 0.702 nan 8.380 nan 0.000 0.497 260 I N 3.689 124.354 120.570 0.158 0.000 2.830 260 I HA -0.085 4.085 4.170 0.001 0.000 0.263 260 I C 1.899 178.120 176.117 0.172 0.000 1.230 260 I CA 0.546 61.937 61.300 0.152 0.000 1.480 260 I CB 0.226 38.308 38.000 0.138 0.000 1.095 260 I HN 0.500 nan 8.210 nan 0.000 0.455 261 R N 0.480 121.058 120.500 0.129 0.000 2.075 261 R HA -0.124 4.217 4.340 0.001 0.000 0.232 261 R C 2.186 178.576 176.300 0.150 0.000 1.126 261 R CA 1.227 57.396 56.100 0.115 0.000 0.963 261 R CB -0.130 30.201 30.300 0.052 0.000 0.858 261 R HN 0.296 nan 8.270 nan 0.000 0.435 262 K N -0.104 120.369 120.400 0.121 0.000 2.097 262 K HA -0.032 4.289 4.320 0.001 0.000 0.205 262 K C 2.199 178.874 176.600 0.124 0.000 1.050 262 K CA 1.334 57.682 56.287 0.103 0.000 0.938 262 K CB 0.002 32.539 32.500 0.063 0.000 0.718 262 K HN 0.007 nan 8.250 nan 0.000 0.442 263 S N 0.194 115.976 115.700 0.138 0.000 2.368 263 S HA -0.134 4.336 4.470 0.001 0.000 0.224 263 S C 1.689 176.401 174.600 0.187 0.000 1.029 263 S CA 0.906 59.181 58.200 0.125 0.000 0.988 263 S CB -0.255 63.004 63.200 0.097 0.000 0.838 263 S HN 0.319 nan 8.310 nan 0.000 0.462 264 Y N 2.039 122.426 120.300 0.145 0.000 2.133 264 Y HA -0.038 4.513 4.550 0.001 0.000 0.287 264 Y C 2.493 178.545 175.900 0.254 0.000 1.134 264 Y CA 1.434 59.693 58.100 0.264 0.000 1.133 264 Y CB -0.882 37.726 38.460 0.247 0.000 0.987 264 Y HN 0.272 nan 8.280 nan 0.000 0.502 265 G N 0.098 109.127 108.800 0.381 0.000 2.442 265 G HA2 -0.305 3.656 3.960 0.001 0.000 0.219 265 G HA3 -0.305 3.656 3.960 0.001 0.000 0.219 265 G C 1.558 176.543 174.900 0.141 0.000 1.141 265 G CA 1.179 46.429 45.100 0.250 0.000 0.763 265 G HN 0.395 nan 8.290 nan 0.000 0.554 266 N N -0.425 118.346 118.700 0.119 0.000 2.171 266 N HA -0.047 4.694 4.740 0.001 0.000 0.184 266 N C 1.876 177.411 175.510 0.042 0.000 1.021 266 N CA 0.755 53.848 53.050 0.071 0.000 0.854 266 N CB -0.181 38.349 38.487 0.071 0.000 0.994 266 N HN 0.328 nan 8.380 nan 0.000 0.426 267 F N 0.741 120.591 119.950 -0.166 0.000 2.128 267 F HA -0.068 4.460 4.527 0.001 0.000 0.295 267 F C 1.312 176.848 175.800 -0.441 0.000 1.100 267 F CA 1.164 58.948 58.000 -0.361 0.000 1.260 267 F CB -0.220 38.448 39.000 -0.553 0.000 1.009 267 F HN -0.041 nan 8.300 nan 0.000 0.476 268 Y N 0.034 120.216 120.300 -0.197 0.000 2.457 268 Y HA 0.258 4.808 4.550 0.001 0.000 0.263 268 Y C 0.490 176.293 175.900 -0.162 0.000 1.164 268 Y CA -0.448 57.473 58.100 -0.299 0.000 1.274 268 Y CB -0.332 37.878 38.460 -0.416 0.000 1.097 268 Y HN -0.152 nan 8.280 nan 0.000 0.523 269 K N 0.196 120.603 120.400 0.012 0.000 3.619 269 K HA -0.114 4.206 4.320 0.001 0.000 0.275 269 K C -1.123 175.516 176.600 0.066 0.000 0.993 269 K CA 0.722 57.023 56.287 0.022 0.000 0.787 269 K CB -1.607 30.882 32.500 -0.019 0.000 1.431 269 K HN 0.191 nan 8.250 nan 0.000 0.451 270 V N -2.090 117.893 119.914 0.114 0.000 2.876 270 V HA 0.856 4.976 4.120 0.001 0.000 0.312 270 V C -2.213 173.948 176.094 0.112 0.000 1.085 270 V CA -2.470 59.907 62.300 0.128 0.000 0.945 270 V CB 2.113 34.059 31.823 0.205 0.000 1.017 270 V HN 0.051 nan 8.190 nan 0.000 0.428 271 P HA 0.371 nan 4.420 nan 0.000 0.270 271 P C 0.466 177.803 177.300 0.062 0.000 1.223 271 P CA -0.271 62.864 63.100 0.058 0.000 0.785 271 P CB 0.517 32.240 31.700 0.039 0.000 0.923 272 R N 0.638 121.164 120.500 0.044 0.000 2.120 272 R HA -0.118 4.222 4.340 0.001 0.000 0.234 272 R C 2.157 178.462 176.300 0.009 0.000 1.123 272 R CA 1.789 57.907 56.100 0.030 0.000 0.975 272 R CB -0.783 29.526 30.300 0.016 0.000 0.866 272 R HN 0.603 nan 8.270 nan 0.000 0.446 273 S N 0.808 116.513 115.700 0.008 0.000 2.419 273 S HA -0.142 4.329 4.470 0.001 0.000 0.233 273 S C 1.677 176.275 174.600 -0.003 0.000 1.016 273 S CA 0.819 59.017 58.200 -0.003 0.000 0.974 273 S CB -0.053 63.148 63.200 0.003 0.000 0.786 273 S HN 0.274 nan 8.310 nan 0.000 0.492 274 Q N 1.334 121.143 119.800 0.015 0.000 2.425 274 Q HA 0.064 4.405 4.340 0.001 0.000 0.204 274 Q C 1.283 177.276 176.000 -0.012 0.000 0.933 274 Q CA 1.144 56.957 55.803 0.017 0.000 0.939 274 Q CB -0.159 28.612 28.738 0.055 0.000 1.044 274 Q HN 0.884 nan 8.270 nan 0.000 0.513 275 T N -2.328 112.215 114.554 -0.019 0.000 3.312 275 T HA 0.253 4.603 4.350 0.001 0.000 0.251 275 T C 0.343 174.974 174.700 -0.115 0.000 1.012 275 T CA -0.347 61.709 62.100 -0.074 0.000 0.925 275 T CB -0.007 68.863 68.868 0.003 0.000 1.049 275 T HN -0.157 nan 8.240 nan 0.000 0.583 276 K N 0.656 120.996 120.400 -0.098 0.000 2.219 276 K HA 0.367 4.688 4.320 0.001 0.000 0.258 276 K C 1.121 177.659 176.600 -0.103 0.000 1.008 276 K CA -0.648 55.586 56.287 -0.089 0.000 0.928 276 K CB 0.544 33.005 32.500 -0.064 0.000 0.983 276 K HN -0.003 nan 8.250 nan 0.000 0.484 277 L N 2.249 123.436 121.223 -0.061 0.000 2.013 277 L HA -0.238 4.102 4.340 0.001 0.000 0.212 277 L C 1.986 178.855 176.870 -0.003 0.000 1.073 277 L CA 2.509 57.333 54.840 -0.027 0.000 0.753 277 L CB -1.130 40.956 42.059 0.045 0.000 0.890 277 L HN 0.993 nan 8.230 nan 0.000 0.432 278 T N -3.029 111.531 114.554 0.009 0.000 2.867 278 T HA -0.116 4.235 4.350 0.001 0.000 0.268 278 T C 1.950 176.646 174.700 -0.007 0.000 1.057 278 T CA 1.593 63.709 62.100 0.028 0.000 1.136 278 T CB -0.730 68.133 68.868 -0.007 0.000 0.874 278 T HN 0.429 nan 8.240 nan 0.000 0.466 279 I N 0.394 120.938 120.570 -0.044 0.000 2.333 279 I HA 0.004 4.175 4.170 0.001 0.000 0.246 279 I C 2.857 178.919 176.117 -0.092 0.000 1.106 279 I CA 0.974 62.244 61.300 -0.051 0.000 1.411 279 I CB -0.431 37.541 38.000 -0.047 0.000 1.082 279 I HN 0.162 nan 8.210 nan 0.000 0.420 280 M N 0.510 119.981 119.600 -0.214 0.000 2.108 280 M HA -0.226 4.254 4.480 0.001 0.000 0.261 280 M C 2.409 178.624 176.300 -0.142 0.000 1.066 280 M CA 2.002 57.036 55.300 -0.443 0.000 1.107 280 M CB -0.411 31.728 32.600 -0.769 0.000 1.356 280 M HN 0.249 nan 8.290 nan 0.000 0.406 281 L N -0.395 120.788 121.223 -0.066 0.000 1.994 281 L HA -0.237 4.103 4.340 0.001 0.000 0.208 281 L C 2.554 179.433 176.870 0.015 0.000 1.071 281 L CA 1.510 56.352 54.840 0.004 0.000 0.745 281 L CB -0.755 41.325 42.059 0.035 0.000 0.892 281 L HN 0.369 nan 8.230 nan 0.000 0.431 282 E N 0.559 120.765 120.200 0.010 0.000 2.058 282 E HA -0.259 4.092 4.350 0.001 0.000 0.194 282 E C 2.079 178.686 176.600 0.012 0.000 0.997 282 E CA 1.368 57.776 56.400 0.013 0.000 0.801 282 E CB 0.096 29.801 29.700 0.009 0.000 0.746 282 E HN 0.394 nan 8.360 nan 0.000 0.450 283 K N -0.016 120.396 120.400 0.020 0.000 2.362 283 K HA -0.073 4.248 4.320 0.001 0.000 0.200 283 K C 1.820 178.413 176.600 -0.012 0.000 1.046 283 K CA 0.531 56.833 56.287 0.024 0.000 0.952 283 K CB 0.054 32.603 32.500 0.082 0.000 0.753 283 K HN 0.260 nan 8.250 nan 0.000 0.466 284 L N -0.061 121.165 121.223 0.005 0.000 2.628 284 L HA 0.131 4.472 4.340 0.001 0.000 0.229 284 L C 0.774 177.640 176.870 -0.007 0.000 1.137 284 L CA -0.009 54.817 54.840 -0.023 0.000 0.909 284 L CB 0.167 42.239 42.059 0.022 0.000 1.137 284 L HN 0.312 nan 8.230 nan 0.000 0.470 285 G N 1.524 110.323 108.800 -0.001 0.000 2.198 285 G HA2 -0.274 3.686 3.960 0.001 0.000 0.257 285 G HA3 -0.274 3.686 3.960 0.001 0.000 0.257 285 G C 0.078 174.984 174.900 0.010 0.000 1.042 285 G CA 0.631 45.733 45.100 0.004 0.000 0.791 285 G HN 0.395 nan 8.290 nan 0.000 0.502 286 M N -1.685 117.924 119.600 0.015 0.000 2.501 286 M HA 0.688 5.168 4.480 0.001 0.000 0.293 286 M C -1.306 175.010 176.300 0.026 0.000 1.192 286 M CA -1.120 54.190 55.300 0.016 0.000 0.886 286 M CB 1.895 34.502 32.600 0.012 0.000 1.710 286 M HN -0.088 nan 8.290 nan 0.000 0.457 287 D N 0.906 121.324 120.400 0.031 0.000 2.437 287 D HA 0.292 4.933 4.640 0.001 0.000 0.259 287 D C -1.504 174.843 176.300 0.078 0.000 1.118 287 D CA -0.086 53.950 54.000 0.061 0.000 1.017 287 D CB 1.553 42.387 40.800 0.057 0.000 1.120 287 D HN 0.659 nan 8.370 nan 0.000 0.541 288 Y N 0.898 121.195 120.300 -0.004 0.000 2.402 288 Y HA 0.055 4.605 4.550 0.001 0.000 0.333 288 Y C -0.217 175.683 175.900 -0.000 0.000 1.076 288 Y CA 0.057 58.155 58.100 -0.003 0.000 1.299 288 Y CB 0.569 39.025 38.460 -0.007 0.000 1.197 288 Y HN 0.077 nan 8.280 nan 0.000 0.517 289 D N 4.617 124.832 120.400 -0.308 0.000 2.274 289 D HA 0.508 5.148 4.640 0.001 0.000 0.239 289 D C 0.368 176.575 176.300 -0.154 0.000 1.104 289 D CA 1.179 55.083 54.000 -0.160 0.000 0.840 289 D CB 1.195 41.902 40.800 -0.156 0.000 1.100 289 D HN 0.974 nan 8.370 nan 0.000 0.477 290 G N 2.357 111.203 108.800 0.078 0.000 2.482 290 G HA2 -0.190 3.771 3.960 0.001 0.000 0.214 290 G HA3 -0.190 3.771 3.960 0.001 0.000 0.214 290 G C -0.526 174.555 174.900 0.302 0.000 1.271 290 G CA -0.883 44.304 45.100 0.145 0.000 0.944 290 G HN 0.571 nan 8.290 nan 0.000 0.568 291 R N 1.292 121.950 120.500 0.263 0.000 2.229 291 R HA 0.506 4.847 4.340 0.001 0.000 0.332 291 R C -2.399 173.983 176.300 0.136 0.000 0.989 291 R CA -1.773 54.422 56.100 0.158 0.000 0.842 291 R CB 0.986 31.332 30.300 0.077 0.000 1.119 291 R HN 0.287 nan 8.270 nan 0.000 0.456 292 P HA -0.023 nan 4.420 nan 0.000 0.265 292 P C -0.663 176.544 177.300 -0.156 0.000 1.187 292 P CA 0.669 63.472 63.100 -0.494 0.000 0.766 292 P CB 0.339 31.695 31.700 -0.573 0.000 0.820 293 N N -1.724 116.928 118.700 -0.079 0.000 2.936 293 N HA -0.204 4.537 4.740 0.001 0.000 0.236 293 N C -0.124 175.398 175.510 0.021 0.000 0.930 293 N CA 0.480 53.518 53.050 -0.021 0.000 0.966 293 N CB -1.744 36.704 38.487 -0.064 0.000 1.090 293 N HN 0.518 nan 8.380 nan 0.000 0.592 294 C N 1.002 120.338 119.300 0.059 0.000 2.442 294 C HA 0.572 5.033 4.460 0.001 0.000 0.362 294 C C 2.281 177.320 174.990 0.082 0.000 1.242 294 C CA -0.031 59.033 59.018 0.077 0.000 1.741 294 C CB -0.439 27.355 27.740 0.089 0.000 2.378 294 C HN 0.508 nan 8.230 nan 0.000 0.549 295 G N 4.791 113.626 108.800 0.059 0.000 2.574 295 G HA2 -0.302 3.658 3.960 0.001 0.000 0.220 295 G HA3 -0.302 3.658 3.960 0.001 0.000 0.220 295 G C 1.214 176.120 174.900 0.011 0.000 1.173 295 G CA 1.498 46.615 45.100 0.029 0.000 0.772 295 G HN 0.873 nan 8.290 nan 0.000 0.585 296 L N 0.636 121.856 121.223 -0.004 0.000 2.017 296 L HA -0.028 4.313 4.340 0.001 0.000 0.208 296 L C 2.198 179.068 176.870 -0.001 0.000 1.073 296 L CA 2.501 57.330 54.840 -0.019 0.000 0.745 296 L CB -0.566 41.463 42.059 -0.049 0.000 0.894 296 L HN 0.130 nan 8.230 nan 0.000 0.432 297 D N -0.324 120.093 120.400 0.028 0.000 2.144 297 D HA -0.177 4.463 4.640 0.001 0.000 0.199 297 D C 1.766 178.070 176.300 0.006 0.000 0.984 297 D CA 1.350 55.365 54.000 0.024 0.000 0.834 297 D CB -0.128 40.737 40.800 0.108 0.000 0.955 297 D HN 0.465 nan 8.370 nan 0.000 0.465 298 D N 0.385 120.851 120.400 0.111 0.000 2.087 298 D HA -0.104 4.537 4.640 0.001 0.000 0.192 298 D C 2.128 178.440 176.300 0.019 0.000 0.993 298 D CA 0.926 55.000 54.000 0.124 0.000 0.828 298 D CB -0.293 40.584 40.800 0.129 0.000 0.968 298 D HN 0.029 nan 8.370 nan 0.000 0.448 299 S N 0.634 116.337 115.700 0.004 0.000 2.387 299 S HA -0.186 4.285 4.470 0.001 0.000 0.230 299 S C 1.822 176.410 174.600 -0.021 0.000 1.035 299 S CA 1.146 59.338 58.200 -0.012 0.000 1.014 299 S CB -0.086 63.103 63.200 -0.018 0.000 0.836 299 S HN 0.297 nan 8.310 nan 0.000 0.466 300 K N 1.045 121.419 120.400 -0.043 0.000 2.057 300 K HA 0.035 4.355 4.320 0.001 0.000 0.206 300 K C 1.902 178.446 176.600 -0.093 0.000 1.050 300 K CA 1.020 57.271 56.287 -0.060 0.000 0.935 300 K CB -0.173 32.283 32.500 -0.075 0.000 0.715 300 K HN 0.296 nan 8.250 nan 0.000 0.439 301 N N 1.041 119.642 118.700 -0.164 0.000 2.216 301 N HA -0.076 4.665 4.740 0.001 0.000 0.183 301 N C 1.924 177.391 175.510 -0.073 0.000 1.017 301 N CA 0.996 53.929 53.050 -0.195 0.000 0.861 301 N CB -0.063 38.174 38.487 -0.416 0.000 0.986 301 N HN 0.149 nan 8.380 nan 0.000 0.428 302 I N 1.544 122.095 120.570 -0.032 0.000 2.264 302 I HA -0.237 3.933 4.170 0.001 0.000 0.248 302 I C 2.449 178.581 176.117 0.025 0.000 1.111 302 I CA 0.970 62.276 61.300 0.010 0.000 1.382 302 I CB -0.307 37.706 38.000 0.021 0.000 1.060 302 I HN 0.047 nan 8.210 nan 0.000 0.418 303 A N 0.804 123.631 122.820 0.012 0.000 1.972 303 A HA -0.181 4.140 4.320 0.001 0.000 0.219 303 A C 2.395 179.996 177.584 0.027 0.000 1.169 303 A CA 1.359 53.412 52.037 0.026 0.000 0.635 303 A CB -0.515 18.497 19.000 0.020 0.000 0.810 303 A HN 0.326 nan 8.150 nan 0.000 0.446 304 R N -0.514 119.989 120.500 0.006 0.000 2.096 304 R HA -0.047 4.293 4.340 0.001 0.000 0.235 304 R C 1.920 178.248 176.300 0.047 0.000 1.127 304 R CA 1.587 57.693 56.100 0.011 0.000 0.968 304 R CB -0.476 29.810 30.300 -0.023 0.000 0.861 304 R HN 0.589 nan 8.270 nan 0.000 0.440 305 I N 0.539 121.147 120.570 0.064 0.000 2.202 305 I HA -0.252 3.918 4.170 0.001 0.000 0.242 305 I C 2.664 178.871 176.117 0.150 0.000 1.091 305 I CA 1.231 62.611 61.300 0.133 0.000 1.368 305 I CB -0.525 37.561 38.000 0.143 0.000 1.058 305 I HN 0.169 nan 8.210 nan 0.000 0.410 306 A N 0.715 123.601 122.820 0.110 0.000 1.873 306 A HA -0.211 4.110 4.320 0.001 0.000 0.218 306 A C 2.478 180.103 177.584 0.068 0.000 1.193 306 A CA 2.306 54.398 52.037 0.091 0.000 0.629 306 A CB -1.198 17.849 19.000 0.078 0.000 0.826 306 A HN 0.241 nan 8.150 nan 0.000 0.447 307 V N -0.053 119.898 119.914 0.061 0.000 2.233 307 V HA -0.310 3.811 4.120 0.001 0.000 0.247 307 V C 2.687 178.812 176.094 0.051 0.000 1.050 307 V CA 2.629 64.956 62.300 0.046 0.000 1.010 307 V CB -0.834 31.012 31.823 0.039 0.000 0.637 307 V HN 0.693 nan 8.190 nan 0.000 0.444 308 R N -0.165 120.383 120.500 0.079 0.000 2.103 308 R HA -0.183 4.158 4.340 0.001 0.000 0.242 308 R C 2.187 178.574 176.300 0.144 0.000 1.142 308 R CA 2.139 58.305 56.100 0.110 0.000 0.960 308 R CB -0.494 29.884 30.300 0.129 0.000 0.858 308 R HN 0.506 nan 8.270 nan 0.000 0.439 309 M N -0.456 119.226 119.600 0.137 0.000 2.099 309 M HA -0.132 4.349 4.480 0.001 0.000 0.262 309 M C 2.174 178.376 176.300 -0.163 0.000 1.067 309 M CA 1.565 56.876 55.300 0.018 0.000 1.124 309 M CB -0.303 32.273 32.600 -0.041 0.000 1.353 309 M HN 0.155 nan 8.290 nan 0.000 0.410 310 L N -0.125 121.038 121.223 -0.099 0.000 2.083 310 L HA -0.243 4.098 4.340 0.001 0.000 0.209 310 L C 2.536 179.349 176.870 -0.096 0.000 1.083 310 L CA 1.397 56.158 54.840 -0.131 0.000 0.752 310 L CB -0.576 41.443 42.059 -0.067 0.000 0.899 310 L HN 0.389 nan 8.230 nan 0.000 0.433 311 Q N -0.391 119.394 119.800 -0.026 0.000 2.119 311 Q HA -0.192 4.149 4.340 0.001 0.000 0.201 311 Q C 1.270 177.288 176.000 0.030 0.000 0.972 311 Q CA 1.332 57.138 55.803 0.004 0.000 0.847 311 Q CB -0.013 28.745 28.738 0.033 0.000 0.903 311 Q HN 0.443 nan 8.270 nan 0.000 0.433 312 D N -1.263 119.185 120.400 0.079 0.000 2.349 312 D HA 0.056 4.697 4.640 0.001 0.000 0.224 312 D C 0.856 177.272 176.300 0.193 0.000 1.029 312 D CA 0.923 55.034 54.000 0.185 0.000 0.879 312 D CB 0.512 41.549 40.800 0.395 0.000 0.906 312 D HN 0.425 nan 8.370 nan 0.000 0.528 313 G N 0.181 108.983 108.800 0.004 0.000 2.163 313 G HA2 -0.262 3.698 3.960 0.001 0.000 0.213 313 G HA3 -0.262 3.698 3.960 0.001 0.000 0.213 313 G C 0.416 175.200 174.900 -0.193 0.000 0.991 313 G CA -0.088 44.984 45.100 -0.046 0.000 0.653 313 G HN 0.441 nan 8.290 nan 0.000 0.518 314 C N 2.458 121.418 119.300 -0.568 0.000 2.555 314 C HA 0.489 4.949 4.460 0.001 0.000 0.385 314 C C 0.914 175.622 174.990 -0.469 0.000 1.296 314 C CA -0.591 57.895 59.018 -0.887 0.000 1.757 314 C CB -0.578 26.105 27.740 -1.761 0.000 2.445 314 C HN 0.421 nan 8.230 nan 0.000 0.571 315 E N 6.010 126.015 120.200 -0.325 0.000 2.003 315 E HA 0.115 4.465 4.350 0.001 0.000 0.279 315 E C -0.386 176.222 176.600 0.014 0.000 1.132 315 E CA 0.058 56.295 56.400 -0.272 0.000 0.888 315 E CB 0.529 30.092 29.700 -0.229 0.000 1.056 315 E HN 0.697 nan 8.360 nan 0.000 0.399 316 L N 5.216 126.520 121.223 0.135 0.000 2.530 316 L HA 0.065 4.406 4.340 0.001 0.000 0.273 316 L C 0.779 177.869 176.870 0.367 0.000 1.141 316 L CA 0.328 55.282 54.840 0.190 0.000 0.905 316 L CB -0.307 41.846 42.059 0.156 0.000 1.202 316 L HN 0.339 nan 8.230 nan 0.000 0.473 317 R N 3.290 123.938 120.500 0.246 0.000 2.778 317 R HA 0.663 5.003 4.340 0.001 0.000 0.277 317 R C -0.520 175.862 176.300 0.136 0.000 0.977 317 R CA -1.004 55.266 56.100 0.283 0.000 0.950 317 R CB 1.405 31.825 30.300 0.200 0.000 1.165 317 R HN 0.295 nan 8.270 nan 0.000 0.474 318 I N 2.881 123.530 120.570 0.132 0.000 2.741 318 I HA -0.139 4.031 4.170 0.001 0.000 0.288 318 I C 0.344 176.432 176.117 -0.049 0.000 1.192 318 I CA 0.358 61.660 61.300 0.004 0.000 1.426 318 I CB 0.281 38.288 38.000 0.013 0.000 1.367 318 I HN 0.871 nan 8.210 nan 0.000 0.563 319 N N 4.183 122.802 118.700 -0.135 0.000 2.143 319 N HA 0.161 4.902 4.740 0.001 0.000 0.222 319 N C -0.302 175.053 175.510 -0.260 0.000 1.264 319 N CA -0.247 52.719 53.050 -0.140 0.000 0.897 319 N CB 0.590 39.035 38.487 -0.069 0.000 1.092 319 N HN 0.570 nan 8.380 nan 0.000 0.516 320 E N 0.022 119.921 120.200 -0.500 0.000 2.356 320 E HA 0.423 4.774 4.350 0.001 0.000 0.275 320 E C -1.307 174.660 176.600 -1.054 0.000 0.904 320 E CA -0.826 55.103 56.400 -0.785 0.000 0.757 320 E CB 2.614 31.690 29.700 -1.039 0.000 1.232 320 E HN 0.285 nan 8.360 nan 0.000 0.442 321 K N 1.399 121.339 120.400 -0.766 0.000 2.533 321 K HA 0.539 4.860 4.320 0.001 0.000 0.272 321 K C -0.956 175.563 176.600 -0.134 0.000 0.985 321 K CA -0.955 55.057 56.287 -0.458 0.000 0.876 321 K CB 1.471 33.868 32.500 -0.172 0.000 1.452 321 K HN 0.226 nan 8.250 nan 0.000 0.439 322 M N 1.813 121.487 119.600 0.124 0.000 2.342 322 M HA 0.303 4.784 4.480 0.001 0.000 0.332 322 M C -0.989 175.368 176.300 0.095 0.000 1.166 322 M CA -0.167 55.196 55.300 0.104 0.000 1.086 322 M CB 0.531 33.107 32.600 -0.039 0.000 1.541 322 M HN 0.941 nan 8.290 nan 0.000 0.462 323 H N 0.347 119.388 119.070 -0.048 0.000 3.174 323 H HA 0.426 4.982 4.556 0.001 0.000 0.307 323 H C -0.121 175.183 175.328 -0.040 0.000 1.116 323 H CA 0.532 56.557 56.048 -0.039 0.000 1.489 323 H CB 0.715 30.460 29.762 -0.028 0.000 2.104 323 H HN 0.919 nan 8.280 nan 0.000 0.414 324 A N 3.182 125.883 122.820 -0.199 0.000 2.783 324 A HA -0.055 4.266 4.320 0.001 0.000 0.292 324 A C 1.930 179.490 177.584 -0.041 0.000 1.495 324 A CA 1.752 53.728 52.037 -0.100 0.000 0.787 324 A CB -2.231 16.762 19.000 -0.013 0.000 1.017 324 A HN 2.336 nan 8.150 nan 0.000 0.516 325 G N -3.013 105.744 108.800 -0.070 0.000 2.179 325 G HA2 -0.251 3.709 3.960 0.001 0.000 0.260 325 G HA3 -0.251 3.709 3.960 0.001 0.000 0.260 325 G C -0.022 174.864 174.900 -0.024 0.000 0.977 325 G CA 0.870 45.931 45.100 -0.066 0.000 0.641 325 G HN 1.300 nan 8.290 nan 0.000 0.533 326 Q N -0.120 119.690 119.800 0.016 0.000 2.256 326 Q HA 0.505 4.845 4.340 0.001 0.000 0.257 326 Q C 0.355 176.391 176.000 0.059 0.000 0.936 326 Q CA -0.709 55.117 55.803 0.039 0.000 0.903 326 Q CB 1.970 30.736 28.738 0.046 0.000 1.263 326 Q HN 0.411 nan 8.270 nan 0.000 0.440 327 L N 3.587 124.854 121.223 0.072 0.000 2.410 327 L HA 0.241 4.581 4.340 0.001 0.000 0.273 327 L C -0.444 176.446 176.870 0.033 0.000 1.144 327 L CA 0.506 55.406 54.840 0.099 0.000 0.863 327 L CB 0.287 42.430 42.059 0.141 0.000 1.140 327 L HN 0.568 nan 8.230 nan 0.000 0.463 328 M N 2.884 122.472 119.600 -0.020 0.000 2.644 328 M HA 0.267 4.748 4.480 0.001 0.000 0.304 328 M C -0.433 175.795 176.300 -0.120 0.000 1.215 328 M CA -0.492 54.770 55.300 -0.064 0.000 0.871 328 M CB 2.361 34.915 32.600 -0.077 0.000 1.740 328 M HN 0.442 nan 8.290 nan 0.000 0.464 329 S N 0.833 116.473 115.700 -0.101 0.000 2.554 329 S HA 0.594 5.065 4.470 0.001 0.000 0.278 329 S C -0.882 173.647 174.600 -0.118 0.000 1.242 329 S CA -0.640 57.493 58.200 -0.112 0.000 1.051 329 S CB 0.855 64.014 63.200 -0.069 0.000 0.986 329 S HN 0.421 nan 8.310 nan 0.000 0.502 330 V N 4.106 123.941 119.914 -0.131 0.000 2.427 330 V HA 0.337 4.458 4.120 0.001 0.000 0.286 330 V C 0.344 176.397 176.094 -0.067 0.000 1.034 330 V CA -0.690 61.547 62.300 -0.105 0.000 0.893 330 V CB 1.655 33.404 31.823 -0.123 0.000 0.982 330 V HN 0.948 nan 8.190 nan 0.000 0.452 331 S N 2.830 118.500 115.700 -0.051 0.000 2.563 331 S HA -0.028 4.442 4.470 0.001 0.000 0.294 331 S C 1.419 176.006 174.600 -0.022 0.000 1.279 331 S CA 0.225 58.405 58.200 -0.033 0.000 1.069 331 S CB 0.852 64.034 63.200 -0.029 0.000 0.828 331 S HN 0.906 nan 8.310 nan 0.000 0.497 332 S N 2.408 118.100 115.700 -0.014 0.000 2.414 332 S HA -0.080 4.390 4.470 0.001 0.000 0.227 332 S C 2.162 176.763 174.600 0.001 0.000 1.022 332 S CA 1.112 59.311 58.200 -0.002 0.000 0.958 332 S CB -0.229 62.973 63.200 0.003 0.000 0.797 332 S HN 0.862 nan 8.310 nan 0.000 0.493 333 S N 0.620 116.317 115.700 -0.005 0.000 2.453 333 S HA 0.082 4.552 4.470 0.001 0.000 0.231 333 S C 0.620 175.217 174.600 -0.006 0.000 1.005 333 S CA -0.027 58.170 58.200 -0.005 0.000 0.949 333 S CB -0.571 62.625 63.200 -0.008 0.000 0.774 333 S HN 0.362 nan 8.310 nan 0.000 0.510 334 L N 3.306 124.525 121.223 -0.008 0.000 2.490 334 L HA 0.303 4.644 4.340 0.001 0.000 0.274 334 L C -2.285 174.581 176.870 -0.006 0.000 1.201 334 L CA -1.556 53.279 54.840 -0.009 0.000 0.869 334 L CB -0.166 41.886 42.059 -0.012 0.000 1.123 334 L HN 0.042 nan 8.230 nan 0.000 0.484 335 P HA 0.034 nan 4.420 nan 0.000 0.266 335 P C -0.699 176.587 177.300 -0.024 0.000 1.195 335 P CA 0.092 63.184 63.100 -0.015 0.000 0.768 335 P CB 0.215 31.906 31.700 -0.015 0.000 0.838 336 I N 1.884 122.426 120.570 -0.046 0.000 2.573 336 I HA 0.017 4.188 4.170 0.001 0.000 0.295 336 I C 1.017 177.044 176.117 -0.149 0.000 1.141 336 I CA 0.642 61.876 61.300 -0.109 0.000 1.364 336 I CB -0.706 37.190 38.000 -0.173 0.000 1.447 336 I HN 0.191 nan 8.210 nan 0.000 0.571 337 E N 4.315 124.474 120.200 -0.069 0.000 2.204 337 E HA 0.493 4.843 4.350 0.001 0.000 0.276 337 E C 0.255 176.880 176.600 0.041 0.000 0.974 337 E CA -0.610 55.773 56.400 -0.029 0.000 0.815 337 E CB 2.050 31.756 29.700 0.010 0.000 1.119 337 E HN 0.693 nan 8.360 nan 0.000 0.393 338 G N 1.262 110.093 108.800 0.052 0.000 2.476 338 G HA2 0.240 4.201 3.960 0.001 0.000 0.286 338 G HA3 0.240 4.201 3.960 0.001 0.000 0.286 338 G C -0.234 174.696 174.900 0.049 0.000 1.177 338 G CA -0.404 44.783 45.100 0.144 0.000 0.870 338 G HN 0.379 nan 8.290 nan 0.000 0.528 339 T N 2.744 117.219 114.554 -0.131 0.000 2.919 339 T HA 0.337 4.687 4.350 0.001 0.000 0.302 339 T C -1.987 172.738 174.700 0.042 0.000 1.031 339 T CA -0.678 61.320 62.100 -0.170 0.000 1.127 339 T CB 1.328 69.864 68.868 -0.554 0.000 0.952 339 T HN 0.397 nan 8.240 nan 0.000 0.540 340 P HA 0.131 nan 4.420 nan 0.000 0.268 340 P C -2.608 174.891 177.300 0.332 0.000 1.208 340 P CA -1.434 61.800 63.100 0.224 0.000 0.777 340 P CB -0.668 31.152 31.700 0.201 0.000 0.875 341 P HA 0.107 nan 4.420 nan 0.000 0.267 341 P C -2.223 175.112 177.300 0.060 0.000 1.205 341 P CA -1.186 61.999 63.100 0.142 0.000 0.765 341 P CB -0.952 30.788 31.700 0.066 0.000 0.828 342 P HA 0.048 nan 4.420 nan 0.000 0.266 342 P C -0.393 176.798 177.300 -0.183 0.000 1.195 342 P CA 0.516 63.352 63.100 -0.441 0.000 0.768 342 P CB 0.592 31.690 31.700 -1.004 0.000 0.838 343 Q N 1.654 121.447 119.800 -0.011 0.000 2.331 343 Q HA 0.368 4.708 4.340 0.001 0.000 0.272 343 Q C -0.476 175.576 176.000 0.086 0.000 1.062 343 Q CA -1.087 54.743 55.803 0.044 0.000 0.806 343 Q CB 2.276 31.081 28.738 0.112 0.000 1.312 343 Q HN 0.412 nan 8.270 nan 0.000 0.431 344 M N 5.431 125.041 119.600 0.016 0.000 2.364 344 M HA 0.179 4.659 4.480 0.001 0.000 0.342 344 M C -2.183 174.127 176.300 0.016 0.000 1.601 344 M CA -1.136 54.162 55.300 -0.004 0.000 1.156 344 M CB 0.257 32.816 32.600 -0.068 0.000 1.912 344 M HN 0.166 nan 8.290 nan 0.000 0.460 345 P HA 0.046 nan 4.420 nan 0.000 0.269 345 P C -0.821 176.470 177.300 -0.016 0.000 1.215 345 P CA 0.242 63.382 63.100 0.066 0.000 0.780 345 P CB 0.321 32.034 31.700 0.021 0.000 0.898 346 H N 0.468 119.528 119.070 -0.016 0.000 2.505 346 H HA 0.219 4.775 4.556 0.000 0.000 0.355 346 H C 0.235 175.548 175.328 -0.025 0.000 1.179 346 H CA -0.208 55.862 56.048 0.036 0.000 1.343 346 H CB 0.364 30.180 29.762 0.089 0.000 1.501 346 H HN 0.299 nan 8.280 nan 0.000 0.569 347 F N 1.095 121.133 119.950 0.146 0.000 2.418 347 F HA 0.154 4.681 4.527 0.000 0.000 0.341 347 F C 0.915 176.778 175.800 0.105 0.000 1.120 347 F CA -0.187 57.875 58.000 0.104 0.000 1.232 347 F CB 0.596 39.637 39.000 0.069 0.000 1.175 347 F HN 0.525 nan 8.300 nan 0.000 0.569 348 R N 0.000 120.645 120.500 0.241 0.000 2.786 348 R HA 0.000 4.341 4.340 0.001 0.000 0.208 348 R CA 0.000 56.192 56.100 0.154 0.000 0.921 348 R CB 0.000 30.361 30.300 0.102 0.000 0.687 348 R HN 0.000 nan 8.270 nan 0.000 0.535