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 3nze_1_B DATA FIRST_RESID 55 DATA SEQUENCE ASPFDTGPEL ESQIRNQYGV DVHVVPVLDT LNEAETLDRV AXQAARTIGP DATA SEQUENCE LVDSNAIIGV AWGATLSAVS RHLTRKXTHD SIVVQLNGAG NXQTTGITYA DATA SEQUENCE SDIXRRFGSA YGARVEQFPV PAFFDHASTK TAXWNERSVQ RILDLQARXS DATA SEQUENCE IAIFGVGSVD SDYPSHVYAG GYLDEHDLTX LAADDVVGDV ATVFFRSDGS DATA SEQUENCE SDGITLNERS TGPSHEQLRQ VRRRICVVSG ASKINGLQGA LAAGLATDLI DATA SEQUENCE LDEASARRLV SF 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 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A C 0.000 177.614 177.584 0.050 0.000 1.274 55 A CA 0.000 52.063 52.037 0.043 0.000 0.836 55 A CB 0.000 19.021 19.000 0.035 0.000 0.831 56 S N 2.659 118.397 115.700 0.063 0.000 2.449 56 S HA 0.678 5.148 4.470 0.000 0.000 0.310 56 S C -1.310 173.320 174.600 0.049 0.000 1.096 56 S CA -1.407 56.852 58.200 0.097 0.000 1.095 56 S CB 1.030 64.320 63.200 0.150 0.000 1.007 56 S HN 0.435 nan 8.310 nan 0.000 0.474 57 P HA 0.020 nan 4.420 nan 0.000 0.234 57 P C 0.498 177.614 177.300 -0.307 0.000 1.167 57 P CA 0.740 63.718 63.100 -0.204 0.000 0.763 57 P CB -0.071 31.424 31.700 -0.342 0.000 0.835 58 F N -0.205 119.751 119.950 0.011 0.000 2.765 58 F HA 0.133 4.660 4.527 0.000 0.000 0.302 58 F C 0.884 176.690 175.800 0.010 0.000 1.111 58 F CA -0.252 57.754 58.000 0.010 0.000 1.359 58 F CB -0.544 38.461 39.000 0.008 0.000 1.097 58 F HN -0.224 nan 8.300 nan 0.000 0.577 59 D N 1.301 121.783 120.400 0.138 0.000 2.450 59 D HA 0.037 4.677 4.640 0.000 0.000 0.247 59 D C 0.833 177.171 176.300 0.063 0.000 1.162 59 D CA 0.395 54.449 54.000 0.090 0.000 0.879 59 D CB 0.797 41.636 40.800 0.064 0.000 1.163 59 D HN 0.115 nan 8.370 nan 0.000 0.472 60 T N -1.158 113.432 114.554 0.060 0.000 2.816 60 T HA 0.404 4.754 4.350 0.000 0.000 0.282 60 T C 1.700 176.419 174.700 0.031 0.000 0.993 60 T CA -0.419 61.708 62.100 0.045 0.000 0.994 60 T CB 1.335 70.230 68.868 0.045 0.000 1.025 60 T HN 0.272 nan 8.240 nan 0.000 0.529 61 G N 1.174 109.989 108.800 0.025 0.000 2.529 61 G HA2 -0.144 3.816 3.960 0.000 0.000 0.219 61 G HA3 -0.144 3.816 3.960 0.000 0.000 0.219 61 G C -0.897 174.011 174.900 0.014 0.000 1.177 61 G CA 0.872 45.984 45.100 0.020 0.000 0.773 61 G HN 0.653 nan 8.290 nan 0.000 0.573 62 P HA -0.006 nan 4.420 nan 0.000 0.217 62 P C 1.595 178.899 177.300 0.007 0.000 1.150 62 P CA 1.313 64.415 63.100 0.004 0.000 0.832 62 P CB -0.002 31.702 31.700 0.007 0.000 0.787 63 E N -0.693 119.518 120.200 0.018 0.000 2.106 63 E HA -0.098 4.252 4.350 0.000 0.000 0.192 63 E C 1.949 178.563 176.600 0.024 0.000 0.984 63 E CA 0.793 57.207 56.400 0.022 0.000 0.806 63 E CB -0.566 29.154 29.700 0.033 0.000 0.750 63 E HN 0.237 nan 8.360 nan 0.000 0.458 64 L N 0.858 122.096 121.223 0.025 0.000 2.109 64 L HA -0.153 4.188 4.340 0.000 0.000 0.207 64 L C 2.230 179.115 176.870 0.025 0.000 1.086 64 L CA 1.016 55.874 54.840 0.031 0.000 0.760 64 L CB -0.259 41.817 42.059 0.029 0.000 0.910 64 L HN 0.107 nan 8.230 nan 0.000 0.437 65 E N -0.314 119.891 120.200 0.008 0.000 2.058 65 E HA -0.200 4.151 4.350 0.000 0.000 0.194 65 E C 2.355 178.954 176.600 -0.002 0.000 0.997 65 E CA 1.517 57.911 56.400 -0.010 0.000 0.801 65 E CB -0.071 29.603 29.700 -0.043 0.000 0.746 65 E HN 0.306 nan 8.360 nan 0.000 0.450 66 S N 0.767 116.467 115.700 0.001 0.000 2.368 66 S HA -0.204 4.266 4.470 0.000 0.000 0.225 66 S C 1.954 176.563 174.600 0.016 0.000 1.030 66 S CA 1.151 59.352 58.200 0.003 0.000 0.999 66 S CB -0.155 63.046 63.200 0.003 0.000 0.844 66 S HN 0.270 nan 8.310 nan 0.000 0.459 67 Q N 0.214 120.031 119.800 0.029 0.000 2.084 67 Q HA -0.048 4.293 4.340 0.000 0.000 0.202 67 Q C 2.109 178.151 176.000 0.071 0.000 0.978 67 Q CA 1.268 57.096 55.803 0.041 0.000 0.844 67 Q CB -0.313 28.456 28.738 0.052 0.000 0.898 67 Q HN 0.530 nan 8.270 nan 0.000 0.426 68 I N 0.312 120.940 120.570 0.096 0.000 2.286 68 I HA -0.245 3.925 4.170 0.000 0.000 0.245 68 I C 2.362 178.564 176.117 0.141 0.000 1.104 68 I CA 0.964 62.369 61.300 0.174 0.000 1.397 68 I CB -0.199 37.864 38.000 0.104 0.000 1.072 68 I HN 0.135 nan 8.210 nan 0.000 0.417 69 R N 0.767 121.303 120.500 0.060 0.000 2.083 69 R HA -0.168 4.172 4.340 0.000 0.000 0.237 69 R C 2.070 178.382 176.300 0.020 0.000 1.137 69 R CA 1.655 57.775 56.100 0.033 0.000 0.951 69 R CB -0.614 29.687 30.300 0.002 0.000 0.851 69 R HN 0.403 nan 8.270 nan 0.000 0.434 70 N N 0.844 119.547 118.700 0.005 0.000 2.188 70 N HA -0.139 4.601 4.740 0.000 0.000 0.184 70 N C 1.763 177.231 175.510 -0.069 0.000 1.018 70 N CA 1.300 54.336 53.050 -0.024 0.000 0.858 70 N CB -0.103 38.371 38.487 -0.022 0.000 0.989 70 N HN 0.407 nan 8.380 nan 0.000 0.426 71 Q N -1.224 118.516 119.800 -0.100 0.000 2.212 71 Q HA 0.046 4.386 4.340 0.000 0.000 0.199 71 Q C 0.693 176.387 176.000 -0.510 0.000 0.950 71 Q CA 0.851 56.461 55.803 -0.321 0.000 0.863 71 Q CB 0.160 28.647 28.738 -0.418 0.000 0.944 71 Q HN 0.477 nan 8.270 nan 0.000 0.465 72 Y N -1.221 119.053 120.300 -0.043 0.000 2.500 72 Y HA 0.309 4.859 4.550 0.000 0.000 0.246 72 Y C 1.130 177.002 175.900 -0.047 0.000 1.146 72 Y CA 0.093 58.160 58.100 -0.055 0.000 1.230 72 Y CB 1.149 39.570 38.460 -0.064 0.000 1.214 72 Y HN 0.108 nan 8.280 nan 0.000 0.526 73 G N 1.609 110.447 108.800 0.064 0.000 2.305 73 G HA2 -0.201 3.759 3.960 0.000 0.000 0.287 73 G HA3 -0.201 3.759 3.960 0.000 0.000 0.287 73 G C -0.153 174.768 174.900 0.034 0.000 1.036 73 G CA 0.504 45.621 45.100 0.029 0.000 0.887 73 G HN 0.465 nan 8.290 nan 0.000 0.505 74 V N -3.948 115.994 119.914 0.045 0.000 2.914 74 V HA 0.783 4.903 4.120 0.000 0.000 0.314 74 V C -0.003 176.095 176.094 0.007 0.000 1.084 74 V CA -1.754 60.560 62.300 0.023 0.000 0.963 74 V CB 2.170 34.004 31.823 0.019 0.000 1.025 74 V HN 0.070 nan 8.190 nan 0.000 0.432 75 D N 1.095 121.492 120.400 -0.004 0.000 2.372 75 D HA 0.519 5.159 4.640 0.000 0.000 0.243 75 D C -0.586 175.697 176.300 -0.028 0.000 1.121 75 D CA 0.369 54.353 54.000 -0.025 0.000 0.898 75 D CB 2.117 42.907 40.800 -0.016 0.000 1.202 75 D HN 0.640 nan 8.370 nan 0.000 0.428 76 V N 2.755 122.617 119.914 -0.087 0.000 2.932 76 V HA 0.263 4.383 4.120 0.000 0.000 0.307 76 V C -1.720 174.257 176.094 -0.194 0.000 1.147 76 V CA -0.612 61.650 62.300 -0.064 0.000 0.951 76 V CB 2.124 33.927 31.823 -0.034 0.000 1.031 76 V HN 0.583 nan 8.190 nan 0.000 0.426 77 H N 3.887 122.946 119.070 -0.019 0.000 2.587 77 H HA 0.622 5.178 4.556 0.000 0.000 0.325 77 H C -0.503 174.815 175.328 -0.016 0.000 1.012 77 H CA -0.412 55.627 56.048 -0.015 0.000 1.213 77 H CB 1.887 31.638 29.762 -0.019 0.000 1.431 77 H HN 0.504 nan 8.280 nan 0.000 0.492 78 V N 4.996 124.950 119.914 0.066 0.000 2.383 78 V HA 0.125 4.245 4.120 0.000 0.000 0.275 78 V C -0.040 176.082 176.094 0.046 0.000 1.036 78 V CA -0.694 61.631 62.300 0.042 0.000 0.889 78 V CB 1.256 33.092 31.823 0.021 0.000 0.985 78 V HN 0.518 nan 8.190 nan 0.000 0.459 79 V N 8.623 128.557 119.914 0.033 0.000 2.389 79 V HA 0.239 4.359 4.120 0.000 0.000 0.264 79 V C -2.163 173.938 176.094 0.012 0.000 1.049 79 V CA -1.767 60.545 62.300 0.021 0.000 0.932 79 V CB 1.082 32.906 31.823 0.001 0.000 1.011 79 V HN 0.744 nan 8.190 nan 0.000 0.475 80 P HA 0.272 nan 4.420 nan 0.000 0.271 80 P C -0.846 176.456 177.300 0.003 0.000 1.226 80 P CA 0.150 63.255 63.100 0.010 0.000 0.765 80 P CB 0.769 32.477 31.700 0.014 0.000 0.835 81 V N 4.571 124.485 119.914 -0.001 0.000 2.777 81 V HA 0.217 4.337 4.120 0.000 0.000 0.306 81 V C 0.165 176.255 176.094 -0.007 0.000 1.112 81 V CA -0.874 61.423 62.300 -0.003 0.000 0.917 81 V CB 2.009 33.829 31.823 -0.005 0.000 1.018 81 V HN 0.396 nan 8.190 nan 0.000 0.426 82 L N 3.736 124.956 121.223 -0.006 0.000 2.525 82 L HA 0.065 4.405 4.340 0.000 0.000 0.278 82 L C 1.458 178.319 176.870 -0.014 0.000 1.218 82 L CA 0.031 54.864 54.840 -0.011 0.000 0.878 82 L CB 0.530 42.585 42.059 -0.007 0.000 1.127 82 L HN 0.967 nan 8.230 nan 0.000 0.492 83 D N -0.259 120.127 120.400 -0.022 0.000 2.378 83 D HA -0.134 4.506 4.640 0.000 0.000 0.227 83 D C 1.383 177.672 176.300 -0.018 0.000 1.012 83 D CA 1.008 54.995 54.000 -0.023 0.000 0.905 83 D CB -0.190 40.590 40.800 -0.034 0.000 0.895 83 D HN 0.669 nan 8.370 nan 0.000 0.532 84 T N -2.350 112.195 114.554 -0.015 0.000 3.086 84 T HA 0.228 4.578 4.350 0.000 0.000 0.250 84 T C 1.025 175.720 174.700 -0.008 0.000 1.074 84 T CA -0.486 61.607 62.100 -0.012 0.000 0.988 84 T CB -0.060 68.802 68.868 -0.011 0.000 0.988 84 T HN 0.048 nan 8.240 nan 0.000 0.530 85 L N 2.926 124.145 121.223 -0.006 0.000 2.399 85 L HA 0.447 4.787 4.340 0.000 0.000 0.266 85 L C 0.644 177.513 176.870 -0.002 0.000 1.114 85 L CA -1.130 53.709 54.840 -0.002 0.000 0.804 85 L CB 0.529 42.587 42.059 -0.000 0.000 1.146 85 L HN 0.310 nan 8.230 nan 0.000 0.451 86 N N 0.027 118.728 118.700 0.001 0.000 2.364 86 N HA 0.030 4.770 4.740 0.000 0.000 0.264 86 N C 0.459 175.972 175.510 0.006 0.000 1.263 86 N CA -0.412 52.639 53.050 0.002 0.000 0.959 86 N CB 0.380 38.869 38.487 0.003 0.000 1.204 86 N HN 0.518 nan 8.380 nan 0.000 0.550 87 E N -0.833 119.371 120.200 0.008 0.000 2.085 87 E HA -0.219 4.131 4.350 0.000 0.000 0.194 87 E C 1.741 178.352 176.600 0.019 0.000 0.994 87 E CA 1.696 58.103 56.400 0.013 0.000 0.801 87 E CB -0.334 29.375 29.700 0.015 0.000 0.743 87 E HN 0.704 nan 8.360 nan 0.000 0.453 88 A N 1.327 124.160 122.820 0.022 0.000 1.902 88 A HA -0.234 4.086 4.320 0.000 0.000 0.217 88 A C 1.914 179.515 177.584 0.028 0.000 1.181 88 A CA 1.515 53.570 52.037 0.031 0.000 0.623 88 A CB -0.408 18.612 19.000 0.033 0.000 0.818 88 A HN 0.178 nan 8.150 nan 0.000 0.443 89 E N -0.904 119.308 120.200 0.021 0.000 2.072 89 E HA -0.114 4.236 4.350 0.000 0.000 0.191 89 E C 2.091 178.695 176.600 0.007 0.000 0.985 89 E CA 1.542 57.952 56.400 0.018 0.000 0.801 89 E CB -0.268 29.440 29.700 0.013 0.000 0.750 89 E HN 0.606 nan 8.360 nan 0.000 0.452 90 T N 1.764 116.320 114.554 0.004 0.000 2.737 90 T HA -0.148 4.203 4.350 0.000 0.000 0.265 90 T C 1.864 176.557 174.700 -0.011 0.000 1.038 90 T CA 0.899 62.997 62.100 -0.003 0.000 1.144 90 T CB -0.273 68.595 68.868 0.000 0.000 0.866 90 T HN 0.049 nan 8.240 nan 0.000 0.434 91 L N 1.755 122.977 121.223 -0.001 0.000 2.042 91 L HA -0.096 4.244 4.340 0.000 0.000 0.210 91 L C 1.994 178.840 176.870 -0.041 0.000 1.076 91 L CA 2.000 56.837 54.840 -0.006 0.000 0.749 91 L CB -0.884 41.189 42.059 0.023 0.000 0.893 91 L HN 0.185 nan 8.230 nan 0.000 0.432 92 D N -1.191 119.193 120.400 -0.027 0.000 2.123 92 D HA -0.203 4.438 4.640 0.000 0.000 0.196 92 D C 2.134 178.325 176.300 -0.182 0.000 0.992 92 D CA 1.140 55.099 54.000 -0.069 0.000 0.833 92 D CB 0.064 40.893 40.800 0.047 0.000 0.954 92 D HN 0.209 nan 8.370 nan 0.000 0.455 93 R N 0.124 120.570 120.500 -0.091 0.000 2.081 93 R HA -0.056 4.285 4.340 0.000 0.000 0.235 93 R C 2.444 178.675 176.300 -0.114 0.000 1.131 93 R CA 0.612 56.659 56.100 -0.088 0.000 0.960 93 R CB -1.047 29.230 30.300 -0.039 0.000 0.856 93 R HN 0.253 nan 8.270 nan 0.000 0.436 94 V N 1.816 121.672 119.914 -0.096 0.000 2.343 94 V HA -0.146 3.974 4.120 0.000 0.000 0.247 94 V C 1.722 177.737 176.094 -0.131 0.000 1.051 94 V CA 1.367 63.616 62.300 -0.084 0.000 1.036 94 V CB -0.859 30.935 31.823 -0.047 0.000 0.654 94 V HN 0.324 nan 8.190 nan 0.000 0.451 98 A N 1.200 123.956 122.820 -0.108 0.000 1.908 98 A HA 0.119 4.439 4.320 0.000 0.000 0.218 98 A C 2.112 179.664 177.584 -0.054 0.000 1.181 98 A CA 2.483 54.469 52.037 -0.085 0.000 0.627 98 A CB -1.073 17.896 19.000 -0.053 0.000 0.818 98 A HN 0.690 nan 8.150 nan 0.000 0.445 99 A N -0.375 122.423 122.820 -0.037 0.000 1.933 99 A HA -0.154 4.166 4.320 0.000 0.000 0.218 99 A C 2.226 179.809 177.584 -0.003 0.000 1.175 99 A CA 1.562 53.599 52.037 0.001 0.000 0.628 99 A CB -0.425 18.584 19.000 0.016 0.000 0.814 99 A HN 0.559 nan 8.150 nan 0.000 0.444 100 R N -1.089 119.389 120.500 -0.037 0.000 2.115 100 R HA -0.050 4.291 4.340 0.000 0.000 0.230 100 R C 2.061 178.318 176.300 -0.071 0.000 1.111 100 R CA 1.685 57.759 56.100 -0.043 0.000 0.976 100 R CB -0.454 29.813 30.300 -0.054 0.000 0.870 100 R HN 0.498 nan 8.270 nan 0.000 0.445 101 T N 0.854 115.329 114.554 -0.132 0.000 2.896 101 T HA 0.036 4.386 4.350 0.000 0.000 0.263 101 T C 1.814 176.471 174.700 -0.072 0.000 1.050 101 T CA 0.772 62.769 62.100 -0.172 0.000 1.140 101 T CB 0.013 68.680 68.868 -0.335 0.000 0.877 101 T HN 0.106 nan 8.240 nan 0.000 0.457 102 I N 1.335 121.889 120.570 -0.028 0.000 2.315 102 I HA -0.069 4.101 4.170 0.000 0.000 0.248 102 I C 2.839 178.970 176.117 0.022 0.000 1.117 102 I CA 1.051 62.362 61.300 0.019 0.000 1.404 102 I CB -0.715 37.344 38.000 0.099 0.000 1.071 102 I HN 0.291 nan 8.210 nan 0.000 0.419 103 G N 2.018 110.855 108.800 0.061 0.000 2.553 103 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 103 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 103 G C -0.640 174.271 174.900 0.018 0.000 1.195 103 G CA 0.923 46.080 45.100 0.095 0.000 0.779 103 G HN 0.306 nan 8.290 nan 0.000 0.577 104 P HA 0.036 nan 4.420 nan 0.000 0.225 104 P C 1.541 178.822 177.300 -0.031 0.000 1.148 104 P CA 0.688 63.784 63.100 -0.007 0.000 0.779 104 P CB -0.054 31.645 31.700 -0.001 0.000 0.780 105 L N -2.266 118.929 121.223 -0.047 0.000 2.592 105 L HA 0.099 4.439 4.340 0.000 0.000 0.227 105 L C 0.336 177.141 176.870 -0.108 0.000 1.127 105 L CA -0.044 54.760 54.840 -0.060 0.000 0.884 105 L CB 0.120 42.152 42.059 -0.046 0.000 1.065 105 L HN -0.267 nan 8.230 nan 0.000 0.457 106 V N 0.946 120.756 119.914 -0.174 0.000 2.348 106 V HA 0.226 4.346 4.120 0.000 0.000 0.270 106 V C -0.220 175.745 176.094 -0.216 0.000 1.037 106 V CA -0.433 61.689 62.300 -0.296 0.000 0.872 106 V CB 1.097 32.489 31.823 -0.719 0.000 1.002 106 V HN 0.090 nan 8.190 nan 0.000 0.464 107 D N 2.443 122.746 120.400 -0.161 0.000 2.384 107 D HA 0.437 5.077 4.640 0.000 0.000 0.250 107 D C 0.151 176.360 176.300 -0.151 0.000 1.029 107 D CA -0.356 53.570 54.000 -0.124 0.000 0.990 107 D CB 1.960 42.703 40.800 -0.094 0.000 1.175 107 D HN 0.426 nan 8.370 nan 0.000 0.532 108 S N -0.137 115.453 115.700 -0.183 0.000 2.589 108 S HA 0.026 4.496 4.470 0.000 0.000 0.265 108 S C 0.398 174.840 174.600 -0.263 0.000 1.342 108 S CA -0.228 57.770 58.200 -0.337 0.000 1.005 108 S CB 0.041 62.816 63.200 -0.709 0.000 0.909 108 S HN 0.520 nan 8.310 nan 0.000 0.555 109 N N -0.443 118.097 118.700 -0.268 0.000 2.721 109 N HA -0.187 4.553 4.740 0.000 0.000 0.249 109 N C -0.701 174.753 175.510 -0.093 0.000 1.072 109 N CA 0.782 53.751 53.050 -0.136 0.000 0.710 109 N CB -1.029 37.400 38.487 -0.097 0.000 0.993 109 N HN 0.704 nan 8.380 nan 0.000 0.547 110 A N -0.072 122.690 122.820 -0.097 0.000 2.380 110 A HA 0.824 5.144 4.320 0.000 0.000 0.315 110 A C -0.297 177.248 177.584 -0.065 0.000 1.101 110 A CA -0.591 51.398 52.037 -0.079 0.000 0.771 110 A CB 1.283 20.224 19.000 -0.097 0.000 1.287 110 A HN 0.214 nan 8.150 nan 0.000 0.436 111 I N 2.774 123.309 120.570 -0.057 0.000 2.355 111 I HA 0.283 4.453 4.170 0.000 0.000 0.288 111 I C -0.933 175.148 176.117 -0.059 0.000 0.999 111 I CA -0.433 60.836 61.300 -0.052 0.000 1.163 111 I CB 1.259 39.231 38.000 -0.047 0.000 1.316 111 I HN 0.352 nan 8.210 nan 0.000 0.454 112 I N 5.780 126.312 120.570 -0.064 0.000 2.330 112 I HA 0.355 4.525 4.170 0.000 0.000 0.289 112 I C 0.745 176.806 176.117 -0.093 0.000 1.001 112 I CA -0.435 60.818 61.300 -0.079 0.000 1.193 112 I CB 1.015 38.965 38.000 -0.083 0.000 1.345 112 I HN 0.538 nan 8.210 nan 0.000 0.461 113 G N 5.874 114.624 108.800 -0.083 0.000 2.338 113 G HA2 0.527 4.488 3.960 0.000 0.000 0.298 113 G HA3 0.527 4.488 3.960 0.000 0.000 0.298 113 G C -0.692 174.144 174.900 -0.107 0.000 1.140 113 G CA -0.240 44.810 45.100 -0.084 0.000 0.860 113 G HN 0.342 nan 8.290 nan 0.000 0.470 114 V N 1.779 121.612 119.914 -0.135 0.000 2.444 114 V HA 0.636 4.756 4.120 0.000 0.000 0.294 114 V C 0.348 176.430 176.094 -0.020 0.000 1.022 114 V CA -0.914 61.283 62.300 -0.172 0.000 0.850 114 V CB 1.540 33.114 31.823 -0.415 0.000 0.992 114 V HN 1.041 nan 8.190 nan 0.000 0.426 115 A N 6.761 129.600 122.820 0.032 0.000 2.279 115 A HA 0.576 4.896 4.320 0.000 0.000 0.306 115 A C -0.128 177.477 177.584 0.034 0.000 1.300 115 A CA -0.624 51.422 52.037 0.016 0.000 0.925 115 A CB 0.272 19.269 19.000 -0.005 0.000 1.152 115 A HN 0.943 nan 8.150 nan 0.000 0.544 116 W N 2.710 124.033 121.300 0.038 0.000 2.237 116 W HA 0.656 5.316 4.660 0.000 0.000 0.335 116 W C -0.005 176.586 176.519 0.119 0.000 1.230 116 W CA -0.026 57.358 57.345 0.066 0.000 1.253 116 W CB 0.488 29.984 29.460 0.060 0.000 1.129 116 W HN 1.064 nan 8.180 nan 0.000 0.590 117 G N -0.348 108.664 108.800 0.353 0.000 2.322 117 G HA2 0.378 4.338 3.960 0.000 0.000 0.295 117 G HA3 0.378 4.338 3.960 0.000 0.000 0.295 117 G C -0.071 175.077 174.900 0.413 0.000 1.369 117 G CA -0.165 45.076 45.100 0.235 0.000 0.821 117 G HN 0.795 nan 8.290 nan 0.000 0.536 118 A N -0.761 122.279 122.820 0.367 0.000 1.902 118 A HA 0.096 4.416 4.320 0.000 0.000 0.217 118 A C 2.437 180.168 177.584 0.245 0.000 1.181 118 A CA 3.054 55.313 52.037 0.370 0.000 0.623 118 A CB -1.057 18.092 19.000 0.249 0.000 0.818 118 A HN 0.952 nan 8.150 nan 0.000 0.443 119 T N 0.389 115.048 114.554 0.175 0.000 2.708 119 T HA -0.073 4.277 4.350 0.000 0.000 0.266 119 T C 1.749 176.538 174.700 0.149 0.000 1.037 119 T CA 1.196 63.375 62.100 0.131 0.000 1.146 119 T CB -0.246 68.678 68.868 0.094 0.000 0.865 119 T HN 0.206 nan 8.240 nan 0.000 0.435 120 L N 1.280 122.611 121.223 0.180 0.000 2.191 120 L HA -0.032 4.308 4.340 0.000 0.000 0.212 120 L C 2.709 179.720 176.870 0.236 0.000 1.103 120 L CA 1.242 56.218 54.840 0.227 0.000 0.769 120 L CB -1.306 40.894 42.059 0.235 0.000 0.908 120 L HN 0.313 nan 8.230 nan 0.000 0.438 121 S N -0.289 115.523 115.700 0.186 0.000 2.356 121 S HA -0.162 4.308 4.470 0.000 0.000 0.223 121 S C 2.166 176.829 174.600 0.106 0.000 1.032 121 S CA 1.350 59.600 58.200 0.084 0.000 1.005 121 S CB 0.083 63.296 63.200 0.022 0.000 0.867 121 S HN 0.482 nan 8.310 nan 0.000 0.449 122 A N 0.883 123.789 122.820 0.142 0.000 1.877 122 A HA -0.030 4.290 4.320 0.000 0.000 0.216 122 A C 2.349 180.043 177.584 0.183 0.000 1.186 122 A CA 1.873 54.004 52.037 0.158 0.000 0.620 122 A CB -1.174 17.900 19.000 0.124 0.000 0.822 122 A HN 0.452 nan 8.150 nan 0.000 0.443 123 V N 1.063 121.051 119.914 0.124 0.000 2.287 123 V HA -0.284 3.836 4.120 0.000 0.000 0.248 123 V C 3.021 179.126 176.094 0.018 0.000 1.053 123 V CA 2.521 64.876 62.300 0.091 0.000 1.027 123 V CB -1.042 30.863 31.823 0.137 0.000 0.646 123 V HN 0.847 nan 8.190 nan 0.000 0.447 124 S N 0.449 116.145 115.700 -0.005 0.000 2.419 124 S HA -0.204 4.266 4.470 0.000 0.000 0.233 124 S C 1.926 176.412 174.600 -0.190 0.000 1.016 124 S CA 1.231 59.283 58.200 -0.246 0.000 0.974 124 S CB -0.511 62.660 63.200 -0.047 0.000 0.786 124 S HN 0.634 nan 8.310 nan 0.000 0.492 125 R N -0.405 120.060 120.500 -0.058 0.000 2.299 125 R HA 0.143 4.483 4.340 0.000 0.000 0.197 125 R C 0.812 176.979 176.300 -0.222 0.000 0.971 125 R CA 0.816 56.846 56.100 -0.118 0.000 1.030 125 R CB -0.167 30.082 30.300 -0.085 0.000 0.932 125 R HN 0.594 nan 8.270 nan 0.000 0.477 126 H N -0.651 118.346 119.070 -0.121 0.000 2.755 126 H HA 0.222 4.778 4.556 0.000 0.000 0.273 126 H C -0.106 175.143 175.328 -0.132 0.000 1.055 126 H CA -0.248 55.739 56.048 -0.102 0.000 1.191 126 H CB 0.427 30.149 29.762 -0.067 0.000 1.536 126 H HN -0.094 nan 8.280 nan 0.000 0.529 127 L N 1.257 122.404 121.223 -0.127 0.000 2.485 127 L HA 0.071 4.411 4.340 0.000 0.000 0.275 127 L C 0.400 177.164 176.870 -0.177 0.000 1.207 127 L CA 0.291 55.014 54.840 -0.194 0.000 0.855 127 L CB 0.578 42.393 42.059 -0.406 0.000 1.114 127 L HN 0.130 nan 8.230 nan 0.000 0.485 128 T N 2.394 116.870 114.554 -0.129 0.000 2.845 128 T HA 0.251 4.601 4.350 0.000 0.000 0.288 128 T C 0.165 174.761 174.700 -0.174 0.000 0.980 128 T CA -0.552 61.483 62.100 -0.109 0.000 1.071 128 T CB 1.072 69.917 68.868 -0.037 0.000 0.941 128 T HN 0.369 nan 8.240 nan 0.000 0.487 129 R N 2.789 123.193 120.500 -0.160 0.000 2.522 129 R HA 0.313 4.653 4.340 0.000 0.000 0.284 129 R C -0.040 176.215 176.300 -0.074 0.000 1.032 129 R CA 0.495 56.494 56.100 -0.168 0.000 1.049 129 R CB 0.186 30.418 30.300 -0.113 0.000 0.956 129 R HN 0.694 nan 8.270 nan 0.000 0.422 133 H N -1.297 117.793 119.070 0.034 0.000 2.821 133 H HA 0.793 5.349 4.556 0.000 0.000 0.373 133 H C -0.474 174.867 175.328 0.020 0.000 1.165 133 H CA -0.554 55.510 56.048 0.027 0.000 1.154 133 H CB 1.121 30.895 29.762 0.019 0.000 1.765 133 H HN 0.686 nan 8.280 nan 0.000 0.549 134 D N 0.263 120.708 120.400 0.076 0.000 2.911 134 D HA -0.169 4.471 4.640 0.000 0.000 0.227 134 D C -0.632 175.644 176.300 -0.041 0.000 1.164 134 D CA 1.257 55.271 54.000 0.023 0.000 0.782 134 D CB -1.078 39.758 40.800 0.059 0.000 1.094 134 D HN 0.548 nan 8.370 nan 0.000 0.425 135 S N -0.498 115.180 115.700 -0.036 0.000 2.638 135 S HA 0.792 5.262 4.470 0.000 0.000 0.298 135 S C 0.415 175.016 174.600 0.000 0.000 1.111 135 S CA -0.559 57.620 58.200 -0.036 0.000 1.027 135 S CB 2.337 65.504 63.200 -0.055 0.000 1.064 135 S HN 0.153 nan 8.310 nan 0.000 0.525 136 I N 1.603 122.168 120.570 -0.008 0.000 2.619 136 I HA 0.388 4.558 4.170 0.000 0.000 0.292 136 I C -0.932 175.185 176.117 -0.001 0.000 1.100 136 I CA -1.086 60.216 61.300 0.003 0.000 1.043 136 I CB 2.116 40.109 38.000 -0.011 0.000 1.239 136 I HN 0.396 nan 8.210 nan 0.000 0.420 137 V N 4.272 124.198 119.914 0.019 0.000 2.370 137 V HA 0.626 4.746 4.120 0.000 0.000 0.283 137 V C -0.496 175.585 176.094 -0.022 0.000 1.023 137 V CA -0.654 61.647 62.300 0.001 0.000 0.857 137 V CB 1.557 33.415 31.823 0.058 0.000 0.985 137 V HN 0.503 nan 8.190 nan 0.000 0.443 138 V N 5.301 125.181 119.914 -0.057 0.000 2.459 138 V HA 0.454 4.574 4.120 0.000 0.000 0.295 138 V C 0.136 176.185 176.094 -0.075 0.000 1.029 138 V CA -0.373 61.885 62.300 -0.070 0.000 0.874 138 V CB 1.670 33.431 31.823 -0.104 0.000 0.985 138 V HN 1.158 nan 8.190 nan 0.000 0.438 139 Q N 4.560 124.336 119.800 -0.040 0.000 2.304 139 Q HA 0.283 4.623 4.340 0.000 0.000 0.260 139 Q C 0.089 176.053 176.000 -0.060 0.000 0.965 139 Q CA -0.163 55.661 55.803 0.036 0.000 0.898 139 Q CB 1.234 30.061 28.738 0.148 0.000 1.196 139 Q HN 0.890 nan 8.270 nan 0.000 0.402 140 L N 2.800 124.026 121.223 0.005 0.000 2.416 140 L HA 0.115 4.455 4.340 0.000 0.000 0.216 140 L C 0.235 177.155 176.870 0.084 0.000 1.098 140 L CA 0.020 54.817 54.840 -0.071 0.000 0.840 140 L CB -0.084 41.950 42.059 -0.042 0.000 0.981 140 L HN 0.641 nan 8.230 nan 0.000 0.462 141 N N -0.085 118.780 118.700 0.274 0.000 2.225 141 N HA 0.294 5.034 4.740 0.000 0.000 0.298 141 N C -0.215 175.636 175.510 0.569 0.000 1.076 141 N CA -0.369 52.890 53.050 0.348 0.000 0.792 141 N CB 1.331 39.803 38.487 -0.026 0.000 1.498 141 N HN -0.102 nan 8.380 nan 0.000 0.474 142 G N -0.182 108.863 108.800 0.408 0.000 2.683 142 G HA2 0.548 4.508 3.960 0.000 0.000 0.260 142 G HA3 0.548 4.508 3.960 0.000 0.000 0.260 142 G C -0.781 174.393 174.900 0.456 0.000 1.238 142 G CA -0.074 45.181 45.100 0.259 0.000 0.934 142 G HN 0.888 nan 8.290 nan 0.000 0.534 143 A N -1.888 121.093 122.820 0.268 0.000 2.549 143 A HA 0.911 5.231 4.320 0.000 0.000 0.297 143 A C -0.014 177.646 177.584 0.127 0.000 1.061 143 A CA 0.239 52.450 52.037 0.289 0.000 0.690 143 A CB 1.446 20.436 19.000 -0.017 0.000 1.287 143 A HN 2.624 nan 8.150 nan 0.000 0.402 144 G N 1.695 110.585 108.800 0.149 0.000 3.353 144 G HA2 0.376 4.337 3.960 0.000 0.000 0.682 144 G HA3 0.376 4.337 3.960 0.000 0.000 0.682 144 G C -0.924 174.039 174.900 0.106 0.000 1.192 144 G CA -0.175 44.978 45.100 0.089 0.000 1.111 144 G HN 1.943 nan 8.290 nan 0.000 0.493 148 T N -1.055 113.526 114.554 0.044 0.000 4.458 148 T HA -0.191 4.159 4.350 0.000 0.000 0.317 148 T C -0.079 174.644 174.700 0.038 0.000 0.916 148 T CA 1.668 63.791 62.100 0.039 0.000 2.068 148 T CB -2.561 66.325 68.868 0.030 0.000 1.908 148 T HN 0.542 nan 8.240 nan 0.000 0.934 149 T N -2.683 111.900 114.554 0.049 0.000 2.885 149 T HA 0.706 5.056 4.350 0.000 0.000 0.285 149 T C 1.283 176.026 174.700 0.073 0.000 1.019 149 T CA 0.407 62.534 62.100 0.044 0.000 1.010 149 T CB 1.529 70.415 68.868 0.029 0.000 1.022 149 T HN 1.883 nan 8.240 nan 0.000 0.466 150 G N 1.868 110.697 108.800 0.049 0.000 2.380 150 G HA2 -0.187 3.773 3.960 0.000 0.000 0.197 150 G HA3 -0.187 3.773 3.960 0.000 0.000 0.197 150 G C 0.867 175.709 174.900 -0.097 0.000 1.001 150 G CA 0.101 45.229 45.100 0.047 0.000 0.668 150 G HN 0.740 nan 8.290 nan 0.000 0.483 151 I N 1.434 121.970 120.570 -0.057 0.000 2.202 151 I HA -0.103 4.067 4.170 0.000 0.000 0.242 151 I C 2.849 178.893 176.117 -0.122 0.000 1.091 151 I CA 2.036 63.272 61.300 -0.106 0.000 1.368 151 I CB -0.542 37.431 38.000 -0.045 0.000 1.058 151 I HN 0.233 nan 8.210 nan 0.000 0.410 152 T N -0.088 114.436 114.554 -0.050 0.000 2.777 152 T HA -0.230 4.120 4.350 0.000 0.000 0.266 152 T C 1.800 176.479 174.700 -0.034 0.000 1.040 152 T CA 1.355 63.436 62.100 -0.032 0.000 1.141 152 T CB -0.448 68.425 68.868 0.009 0.000 0.868 152 T HN 0.306 nan 8.240 nan 0.000 0.444 153 Y N 2.062 122.268 120.300 -0.155 0.000 2.128 153 Y HA -0.102 4.448 4.550 0.000 0.000 0.284 153 Y C 2.532 178.264 175.900 -0.279 0.000 1.154 153 Y CA 1.128 59.139 58.100 -0.149 0.000 1.149 153 Y CB -0.670 37.736 38.460 -0.089 0.000 0.976 153 Y HN 0.183 nan 8.280 nan 0.000 0.505 154 A N -0.979 121.521 122.820 -0.533 0.000 1.898 154 A HA -0.150 4.170 4.320 0.000 0.000 0.216 154 A C 2.397 179.710 177.584 -0.451 0.000 1.181 154 A CA 1.849 53.323 52.037 -0.938 0.000 0.620 154 A CB -1.110 16.819 19.000 -1.784 0.000 0.819 154 A HN 0.484 nan 8.150 nan 0.000 0.442 155 S N 0.426 115.946 115.700 -0.299 0.000 2.370 155 S HA -0.172 4.298 4.470 0.000 0.000 0.226 155 S C 1.610 176.145 174.600 -0.108 0.000 1.033 155 S CA 1.515 59.624 58.200 -0.153 0.000 1.011 155 S CB -0.466 62.673 63.200 -0.102 0.000 0.852 155 S HN 0.607 nan 8.310 nan 0.000 0.457 156 D N 1.206 121.530 120.400 -0.128 0.000 2.123 156 D HA 0.023 4.663 4.640 0.000 0.000 0.196 156 D C 1.026 177.279 176.300 -0.079 0.000 0.992 156 D CA 0.553 54.494 54.000 -0.098 0.000 0.833 156 D CB -0.431 40.304 40.800 -0.109 0.000 0.954 156 D HN 0.359 nan 8.370 nan 0.000 0.455 160 R N 0.356 120.875 120.500 0.031 0.000 2.092 160 R HA 0.048 4.388 4.340 0.000 0.000 0.231 160 R C 1.506 177.759 176.300 -0.078 0.000 1.119 160 R CA 1.574 57.643 56.100 -0.051 0.000 0.970 160 R CB -0.147 30.094 30.300 -0.099 0.000 0.864 160 R HN 0.011 nan 8.270 nan 0.000 0.440 161 F N 0.014 119.963 119.950 -0.002 0.000 2.113 161 F HA -0.077 4.450 4.527 0.000 0.000 0.297 161 F C 2.592 178.437 175.800 0.075 0.000 1.103 161 F CA 1.634 59.671 58.000 0.063 0.000 1.248 161 F CB -0.777 38.297 39.000 0.123 0.000 0.999 161 F HN 0.120 nan 8.300 nan 0.000 0.475 162 G N -1.084 107.862 108.800 0.243 0.000 2.446 162 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 162 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 162 G C 1.846 176.790 174.900 0.074 0.000 1.168 162 G CA 1.214 46.408 45.100 0.157 0.000 0.771 162 G HN 0.346 nan 8.290 nan 0.000 0.551 163 S N 0.877 116.581 115.700 0.006 0.000 2.402 163 S HA 0.072 4.543 4.470 0.000 0.000 0.229 163 S C 2.724 177.248 174.600 -0.126 0.000 1.021 163 S CA 1.021 59.193 58.200 -0.047 0.000 0.974 163 S CB -0.246 62.918 63.200 -0.060 0.000 0.800 163 S HN 0.587 nan 8.310 nan 0.000 0.484 164 A N 0.186 122.853 122.820 -0.255 0.000 1.969 164 A HA -0.023 4.297 4.320 0.000 0.000 0.218 164 A C 1.413 178.644 177.584 -0.589 0.000 1.169 164 A CA 1.169 52.897 52.037 -0.516 0.000 0.635 164 A CB -0.497 18.002 19.000 -0.836 0.000 0.810 164 A HN 0.584 nan 8.150 nan 0.000 0.445 165 Y N -1.133 119.174 120.300 0.011 0.000 2.467 165 Y HA 0.399 4.949 4.550 0.000 0.000 0.250 165 Y C 1.646 177.560 175.900 0.024 0.000 1.155 165 Y CA -0.520 57.593 58.100 0.022 0.000 1.249 165 Y CB -0.225 38.261 38.460 0.043 0.000 1.146 165 Y HN 0.364 nan 8.280 nan 0.000 0.524 166 G N 1.032 109.892 108.800 0.100 0.000 2.305 166 G HA2 -0.131 3.829 3.960 0.000 0.000 0.287 166 G HA3 -0.131 3.829 3.960 0.000 0.000 0.287 166 G C 0.158 175.119 174.900 0.102 0.000 1.036 166 G CA 0.281 45.430 45.100 0.082 0.000 0.887 166 G HN 0.638 nan 8.290 nan 0.000 0.505 167 A N -0.282 122.615 122.820 0.129 0.000 2.325 167 A HA 0.848 5.168 4.320 0.000 0.000 0.333 167 A C 0.669 178.303 177.584 0.082 0.000 1.155 167 A CA -0.694 51.408 52.037 0.109 0.000 0.814 167 A CB 0.798 19.883 19.000 0.141 0.000 1.206 167 A HN 0.510 nan 8.150 nan 0.000 0.482 168 R N 0.687 121.222 120.500 0.057 0.000 2.543 168 R HA 0.374 4.714 4.340 0.000 0.000 0.277 168 R C -0.843 175.483 176.300 0.043 0.000 1.074 168 R CA -0.300 55.826 56.100 0.043 0.000 1.076 168 R CB 0.683 31.002 30.300 0.030 0.000 0.993 168 R HN 0.420 nan 8.270 nan 0.000 0.459 169 V N 3.400 123.338 119.914 0.040 0.000 2.439 169 V HA 0.132 4.252 4.120 0.000 0.000 0.282 169 V C 0.076 176.184 176.094 0.024 0.000 1.039 169 V CA -0.409 61.914 62.300 0.038 0.000 0.913 169 V CB 1.503 33.352 31.823 0.043 0.000 0.983 169 V HN 0.650 nan 8.190 nan 0.000 0.460 170 E N 4.596 124.805 120.200 0.015 0.000 2.141 170 E HA 0.375 4.725 4.350 0.000 0.000 0.259 170 E C -0.524 176.090 176.600 0.024 0.000 0.883 170 E CA -0.310 56.097 56.400 0.012 0.000 0.744 170 E CB 1.834 31.529 29.700 -0.009 0.000 1.150 170 E HN 0.654 nan 8.360 nan 0.000 0.420 171 Q N 0.974 120.804 119.800 0.050 0.000 2.237 171 Q HA 0.410 4.751 4.340 0.000 0.000 0.219 171 Q C -0.591 175.519 176.000 0.182 0.000 0.999 171 Q CA -0.594 55.267 55.803 0.095 0.000 0.959 171 Q CB 1.188 29.966 28.738 0.067 0.000 1.173 171 Q HN 0.312 nan 8.270 nan 0.000 0.527 172 F N 2.703 122.661 119.950 0.014 0.000 2.496 172 F HA 0.331 4.858 4.527 0.000 0.000 0.341 172 F C -2.204 173.612 175.800 0.028 0.000 1.134 172 F CA -3.126 54.883 58.000 0.015 0.000 0.968 172 F CB 1.416 40.445 39.000 0.048 0.000 1.205 172 F HN 0.234 nan 8.300 nan 0.000 0.436 173 P HA 0.155 nan 4.420 nan 0.000 0.218 173 P C -0.912 176.307 177.300 -0.135 0.000 1.793 173 P CA 0.250 63.328 63.100 -0.036 0.000 0.941 173 P CB 0.027 31.731 31.700 0.006 0.000 1.919 174 V N -2.512 117.248 119.914 -0.257 0.000 3.007 174 V HA 0.734 4.854 4.120 0.000 0.000 0.311 174 V C -3.007 172.967 176.094 -0.200 0.000 1.120 174 V CA -3.149 58.997 62.300 -0.256 0.000 0.980 174 V CB 2.107 33.638 31.823 -0.486 0.000 1.033 174 V HN -0.164 nan 8.190 nan 0.000 0.429 175 P HA 0.378 nan 4.420 nan 0.000 0.275 175 P C 0.877 178.094 177.300 -0.138 0.000 1.270 175 P CA 0.418 63.424 63.100 -0.156 0.000 0.791 175 P CB 0.667 32.251 31.700 -0.194 0.000 1.089 176 A N -0.490 122.352 122.820 0.038 0.000 1.940 176 A HA -0.038 4.282 4.320 0.000 0.000 0.219 176 A C 0.518 178.188 177.584 0.143 0.000 1.176 176 A CA 1.779 53.920 52.037 0.172 0.000 0.631 176 A CB -0.948 18.227 19.000 0.292 0.000 0.814 176 A HN 0.518 nan 8.150 nan 0.000 0.446 177 F N -3.707 116.119 119.950 -0.206 0.000 2.725 177 F HA 0.514 5.041 4.527 0.000 0.000 0.309 177 F C -1.773 173.837 175.800 -0.316 0.000 1.132 177 F CA -1.634 56.242 58.000 -0.206 0.000 0.957 177 F CB 0.738 39.763 39.000 0.041 0.000 1.286 177 F HN -0.037 nan 8.300 nan 0.000 0.440 178 F N 3.207 122.970 119.950 -0.312 0.000 2.399 178 F HA 0.307 4.834 4.527 0.000 0.000 0.334 178 F C 1.198 176.935 175.800 -0.105 0.000 1.097 178 F CA -0.372 57.520 58.000 -0.180 0.000 1.076 178 F CB 0.820 39.661 39.000 -0.264 0.000 1.162 178 F HN 0.413 nan 8.300 nan 0.000 0.495 179 D N -0.038 120.409 120.400 0.078 0.000 2.183 179 D HA -0.065 4.575 4.640 0.000 0.000 0.203 179 D C 0.006 176.051 176.300 -0.425 0.000 0.969 179 D CA 1.473 55.343 54.000 -0.216 0.000 0.842 179 D CB -0.093 40.430 40.800 -0.461 0.000 0.957 179 D HN 0.533 nan 8.370 nan 0.000 0.484 180 H N -1.640 117.470 119.070 0.066 0.000 2.667 180 H HA 0.550 5.106 4.556 0.000 0.000 0.353 180 H C 0.592 175.857 175.328 -0.105 0.000 1.072 180 H CA -0.336 55.701 56.048 -0.018 0.000 1.214 180 H CB 2.249 31.992 29.762 -0.031 0.000 1.600 180 H HN -0.141 nan 8.280 nan 0.000 0.527 181 A N 2.055 124.872 122.820 -0.006 0.000 1.940 181 A HA -0.230 4.090 4.320 0.000 0.000 0.219 181 A C 2.251 179.727 177.584 -0.181 0.000 1.176 181 A CA 2.113 54.074 52.037 -0.126 0.000 0.631 181 A CB -0.826 18.118 19.000 -0.093 0.000 0.814 181 A HN 0.751 nan 8.150 nan 0.000 0.446 182 S N -0.952 114.684 115.700 -0.106 0.000 2.419 182 S HA -0.138 4.332 4.470 0.000 0.000 0.233 182 S C 1.743 176.227 174.600 -0.192 0.000 1.016 182 S CA 1.819 59.940 58.200 -0.131 0.000 0.974 182 S CB -1.054 62.089 63.200 -0.095 0.000 0.786 182 S HN 0.519 nan 8.310 nan 0.000 0.492 183 T N 2.111 116.529 114.554 -0.228 0.000 2.812 183 T HA 0.024 4.374 4.350 0.000 0.000 0.264 183 T C 1.816 176.051 174.700 -0.774 0.000 1.042 183 T CA 1.159 63.047 62.100 -0.354 0.000 1.140 183 T CB -0.255 68.487 68.868 -0.210 0.000 0.870 183 T HN 0.322 nan 8.240 nan 0.000 0.445 184 K N 1.124 120.865 120.400 -1.098 0.000 2.009 184 K HA -0.135 4.185 4.320 0.000 0.000 0.210 184 K C 2.315 178.544 176.600 -0.618 0.000 1.049 184 K CA 1.703 57.207 56.287 -1.304 0.000 0.929 184 K CB -0.807 31.135 32.500 -0.929 0.000 0.714 184 K HN 0.291 nan 8.250 nan 0.000 0.440 185 T N 1.632 115.946 114.554 -0.400 0.000 2.684 185 T HA -0.110 4.240 4.350 0.000 0.000 0.267 185 T C 1.231 175.891 174.700 -0.068 0.000 1.036 185 T CA 1.241 63.229 62.100 -0.186 0.000 1.148 185 T CB -0.365 68.416 68.868 -0.145 0.000 0.863 185 T HN 0.469 nan 8.240 nan 0.000 0.436 189 N N 1.258 120.049 118.700 0.153 0.000 2.235 189 N HA 0.051 4.791 4.740 0.000 0.000 0.209 189 N C -0.104 175.426 175.510 0.034 0.000 1.122 189 N CA 0.671 53.763 53.050 0.071 0.000 0.845 189 N CB 0.411 38.931 38.487 0.054 0.000 1.004 189 N HN 0.026 nan 8.380 nan 0.000 0.499 190 E N 0.483 120.699 120.200 0.026 0.000 2.227 190 E HA 0.208 4.558 4.350 0.000 0.000 0.282 190 E C 0.837 177.427 176.600 -0.017 0.000 1.015 190 E CA -0.242 56.163 56.400 0.008 0.000 0.823 190 E CB 1.696 31.406 29.700 0.016 0.000 1.081 190 E HN 0.080 nan 8.360 nan 0.000 0.396 191 R N 0.922 121.416 120.500 -0.011 0.000 2.096 191 R HA -0.145 4.195 4.340 0.000 0.000 0.235 191 R C 2.241 178.529 176.300 -0.021 0.000 1.127 191 R CA 1.719 57.809 56.100 -0.017 0.000 0.968 191 R CB -0.130 30.165 30.300 -0.009 0.000 0.861 191 R HN 0.531 nan 8.270 nan 0.000 0.440 192 S N 0.030 115.723 115.700 -0.011 0.000 2.399 192 S HA -0.101 4.369 4.470 0.000 0.000 0.231 192 S C 2.034 176.631 174.600 -0.005 0.000 1.022 192 S CA 1.312 59.511 58.200 -0.003 0.000 0.983 192 S CB -0.347 62.857 63.200 0.006 0.000 0.803 192 S HN 0.071 nan 8.310 nan 0.000 0.480 193 V N 1.855 121.745 119.914 -0.040 0.000 2.446 193 V HA -0.081 4.039 4.120 0.000 0.000 0.244 193 V C 2.830 178.847 176.094 -0.129 0.000 1.039 193 V CA 1.667 63.915 62.300 -0.087 0.000 1.045 193 V CB -0.893 30.794 31.823 -0.227 0.000 0.681 193 V HN 0.483 nan 8.190 nan 0.000 0.459 194 Q N -0.354 119.363 119.800 -0.138 0.000 2.124 194 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 194 Q C 2.478 178.420 176.000 -0.096 0.000 0.977 194 Q CA 1.136 56.856 55.803 -0.138 0.000 0.850 194 Q CB -0.186 28.501 28.738 -0.086 0.000 0.901 194 Q HN 0.431 nan 8.270 nan 0.000 0.429 195 R N 0.330 120.793 120.500 -0.061 0.000 2.120 195 R HA -0.083 4.258 4.340 0.000 0.000 0.234 195 R C 2.022 178.284 176.300 -0.063 0.000 1.123 195 R CA 0.949 57.020 56.100 -0.048 0.000 0.975 195 R CB -0.351 29.933 30.300 -0.026 0.000 0.866 195 R HN 0.317 nan 8.270 nan 0.000 0.446 196 I N 0.701 121.232 120.570 -0.065 0.000 2.406 196 I HA -0.134 4.036 4.170 0.000 0.000 0.249 196 I C 2.360 178.347 176.117 -0.217 0.000 1.122 196 I CA 0.728 61.958 61.300 -0.117 0.000 1.431 196 I CB -0.966 37.002 38.000 -0.053 0.000 1.087 196 I HN 0.057 nan 8.210 nan 0.000 0.424 197 L N 0.523 121.618 121.223 -0.214 0.000 2.042 197 L HA -0.253 4.087 4.340 0.000 0.000 0.210 197 L C 2.214 179.001 176.870 -0.138 0.000 1.076 197 L CA 1.374 56.084 54.840 -0.217 0.000 0.749 197 L CB -0.772 41.150 42.059 -0.229 0.000 0.893 197 L HN 0.198 nan 8.230 nan 0.000 0.432 198 D N 0.071 120.408 120.400 -0.106 0.000 2.123 198 D HA -0.199 4.441 4.640 0.000 0.000 0.196 198 D C 2.055 178.311 176.300 -0.073 0.000 0.992 198 D CA 1.165 55.122 54.000 -0.072 0.000 0.833 198 D CB -0.179 40.588 40.800 -0.055 0.000 0.954 198 D HN 0.151 nan 8.370 nan 0.000 0.455 199 L N 0.863 122.032 121.223 -0.090 0.000 2.056 199 L HA -0.130 4.210 4.340 0.000 0.000 0.207 199 L C 2.096 178.907 176.870 -0.099 0.000 1.078 199 L CA 1.614 56.403 54.840 -0.085 0.000 0.749 199 L CB -0.572 41.435 42.059 -0.088 0.000 0.901 199 L HN -0.021 nan 8.230 nan 0.000 0.433 200 Q N -0.531 119.183 119.800 -0.143 0.000 2.135 200 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 200 Q C 2.164 178.113 176.000 -0.085 0.000 0.981 200 Q CA 1.623 57.341 55.803 -0.140 0.000 0.856 200 Q CB -0.426 28.189 28.738 -0.204 0.000 0.902 200 Q HN 0.677 nan 8.270 nan 0.000 0.425 201 A N 0.916 123.693 122.820 -0.071 0.000 2.121 201 A HA -0.094 4.226 4.320 0.000 0.000 0.218 201 A C 0.922 178.486 177.584 -0.034 0.000 1.154 201 A CA 0.627 52.639 52.037 -0.041 0.000 0.679 201 A CB -0.081 18.900 19.000 -0.032 0.000 0.795 201 A HN 0.150 nan 8.150 nan 0.000 0.458 205 I N 2.250 122.804 120.570 -0.028 0.000 2.608 205 I HA 0.857 5.027 4.170 0.000 0.000 0.295 205 I C -0.263 175.850 176.117 -0.006 0.000 1.049 205 I CA -0.770 60.516 61.300 -0.023 0.000 1.063 205 I CB 1.567 39.538 38.000 -0.048 0.000 1.248 205 I HN 0.413 nan 8.210 nan 0.000 0.424 206 A N 6.827 129.668 122.820 0.033 0.000 2.371 206 A HA 0.906 5.226 4.320 0.000 0.000 0.311 206 A C -0.889 176.729 177.584 0.057 0.000 1.068 206 A CA -0.496 51.600 52.037 0.099 0.000 0.744 206 A CB 1.445 20.586 19.000 0.235 0.000 1.239 206 A HN 0.602 nan 8.150 nan 0.000 0.435 207 I N 2.418 123.010 120.570 0.036 0.000 2.466 207 I HA 0.680 4.850 4.170 0.000 0.000 0.289 207 I C -1.054 175.081 176.117 0.029 0.000 1.026 207 I CA -0.485 60.756 61.300 -0.099 0.000 1.078 207 I CB 1.542 39.489 38.000 -0.089 0.000 1.249 207 I HN 0.713 nan 8.210 nan 0.000 0.429 208 F N 2.952 122.895 119.950 -0.012 0.000 2.693 208 F HA 0.885 5.412 4.527 0.000 0.000 0.309 208 F C -0.075 175.729 175.800 0.008 0.000 1.129 208 F CA -0.865 57.127 58.000 -0.013 0.000 0.948 208 F CB 0.735 39.719 39.000 -0.027 0.000 1.315 208 F HN 0.446 nan 8.300 nan 0.000 0.447 209 G N 0.000 108.947 108.800 0.245 0.000 2.702 209 G HA2 0.710 4.670 3.960 0.000 0.000 0.254 209 G HA3 0.710 4.670 3.960 0.000 0.000 0.254 209 G C -1.159 173.903 174.900 0.270 0.000 1.380 209 G CA -0.445 44.767 45.100 0.186 0.000 1.042 209 G HN 1.506 nan 8.290 nan 0.000 0.557 210 V N -2.722 117.300 119.914 0.180 0.000 2.789 210 V HA 0.894 5.014 4.120 0.000 0.000 0.311 210 V C 0.320 176.482 176.094 0.113 0.000 1.073 210 V CA -0.319 62.091 62.300 0.183 0.000 0.921 210 V CB 1.355 33.316 31.823 0.229 0.000 1.009 210 V HN 1.149 nan 8.190 nan 0.000 0.426 211 G N 1.224 110.088 108.800 0.107 0.000 2.448 211 G HA2 0.582 4.542 3.960 0.000 0.000 0.285 211 G HA3 0.582 4.542 3.960 0.000 0.000 0.285 211 G C -0.495 174.458 174.900 0.089 0.000 1.176 211 G CA -0.204 44.929 45.100 0.055 0.000 0.852 211 G HN 1.328 nan 8.290 nan 0.000 0.530 212 S N -0.257 115.404 115.700 -0.064 0.000 2.572 212 S HA 0.403 4.873 4.470 0.000 0.000 0.274 212 S C -0.579 174.041 174.600 0.033 0.000 1.150 212 S CA -0.594 57.645 58.200 0.065 0.000 0.944 212 S CB 1.530 64.764 63.200 0.057 0.000 1.071 212 S HN 0.560 nan 8.310 nan 0.000 0.479 213 V N 4.464 124.507 119.914 0.215 0.000 2.470 213 V HA 0.240 4.360 4.120 0.000 0.000 0.276 213 V C 0.295 176.410 176.094 0.035 0.000 1.040 213 V CA -0.345 62.056 62.300 0.168 0.000 1.008 213 V CB 1.012 32.932 31.823 0.162 0.000 0.990 213 V HN 0.827 nan 8.190 nan 0.000 0.477 214 D N 3.795 124.153 120.400 -0.070 0.000 2.365 214 D HA 0.107 4.747 4.640 0.000 0.000 0.237 214 D C 1.230 177.469 176.300 -0.102 0.000 1.190 214 D CA -0.023 53.905 54.000 -0.121 0.000 0.867 214 D CB 1.434 42.054 40.800 -0.300 0.000 1.050 214 D HN 0.638 nan 8.370 nan 0.000 0.491 215 S N 2.218 117.903 115.700 -0.026 0.000 2.603 215 S HA -0.058 4.412 4.470 0.000 0.000 0.229 215 S C 0.857 175.464 174.600 0.011 0.000 0.972 215 S CA 0.108 58.305 58.200 -0.006 0.000 0.935 215 S CB 0.337 63.542 63.200 0.008 0.000 0.769 215 S HN 0.324 nan 8.310 nan 0.000 0.536 216 D N 1.769 122.188 120.400 0.033 0.000 2.255 216 D HA 0.091 4.731 4.640 0.000 0.000 0.224 216 D C 0.517 176.928 176.300 0.185 0.000 0.997 216 D CA 0.775 54.847 54.000 0.120 0.000 0.906 216 D CB -0.294 40.628 40.800 0.203 0.000 1.047 216 D HN 0.782 nan 8.370 nan 0.000 0.458 217 Y N -0.917 119.384 120.300 0.002 0.000 2.931 217 Y HA 0.529 5.079 4.550 0.000 0.000 0.330 217 Y C -2.209 173.720 175.900 0.047 0.000 1.115 217 Y CA -2.130 55.977 58.100 0.012 0.000 1.283 217 Y CB 1.073 39.523 38.460 -0.016 0.000 1.215 217 Y HN -0.111 nan 8.280 nan 0.000 0.534 218 P HA -0.087 nan 4.420 nan 0.000 0.221 218 P C 1.276 178.565 177.300 -0.018 0.000 1.150 218 P CA 1.174 64.246 63.100 -0.046 0.000 0.800 218 P CB 0.382 32.073 31.700 -0.014 0.000 0.787 219 S N -1.973 113.749 115.700 0.037 0.000 2.500 219 S HA -0.116 4.354 4.470 0.000 0.000 0.239 219 S C 0.945 175.582 174.600 0.062 0.000 0.989 219 S CA 0.409 58.633 58.200 0.041 0.000 0.951 219 S CB -1.027 62.210 63.200 0.061 0.000 0.759 219 S HN 0.344 nan 8.310 nan 0.000 0.523 220 H N 0.907 119.960 119.070 -0.028 0.000 2.511 220 H HA 0.331 4.887 4.556 0.000 0.000 0.346 220 H C -0.079 175.202 175.328 -0.078 0.000 1.128 220 H CA -0.438 55.599 56.048 -0.018 0.000 1.342 220 H CB 1.011 30.816 29.762 0.072 0.000 1.470 220 H HN -0.008 nan 8.280 nan 0.000 0.546 221 V N 5.827 125.281 119.914 -0.767 0.000 2.694 221 V HA -0.169 3.951 4.120 0.000 0.000 0.306 221 V C -0.254 175.637 176.094 -0.339 0.000 1.054 221 V CA 0.287 62.292 62.300 -0.491 0.000 1.161 221 V CB -0.238 31.303 31.823 -0.470 0.000 0.916 221 V HN 0.650 nan 8.190 nan 0.000 0.490 222 Y N 6.137 126.245 120.300 -0.321 0.000 2.632 222 Y HA 0.400 4.950 4.550 0.000 0.000 0.329 222 Y C 0.666 176.376 175.900 -0.316 0.000 1.174 222 Y CA 0.391 58.324 58.100 -0.279 0.000 1.469 222 Y CB 0.297 38.587 38.460 -0.283 0.000 1.242 222 Y HN 0.868 nan 8.280 nan 0.000 0.540 223 A N 3.997 126.505 122.820 -0.519 0.000 2.425 223 A HA 0.474 4.794 4.320 0.000 0.000 0.242 223 A C 1.251 178.591 177.584 -0.407 0.000 1.077 223 A CA 0.410 52.236 52.037 -0.353 0.000 0.781 223 A CB -0.490 18.363 19.000 -0.245 0.000 1.020 223 A HN 1.710 nan 8.150 nan 0.000 0.494 224 G N -0.688 107.979 108.800 -0.221 0.000 2.211 224 G HA2 0.243 4.203 3.960 0.000 0.000 0.201 224 G HA3 0.243 4.203 3.960 0.000 0.000 0.201 224 G C 1.570 176.464 174.900 -0.010 0.000 0.997 224 G CA 0.792 45.840 45.100 -0.087 0.000 0.652 224 G HN 2.677 nan 8.290 nan 0.000 0.500 225 G N -0.707 108.016 108.800 -0.128 0.000 2.184 225 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 225 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 225 G C 1.008 175.931 174.900 0.039 0.000 0.975 225 G CA 1.791 46.880 45.100 -0.018 0.000 0.642 225 G HN 1.953 nan 8.290 nan 0.000 0.536 226 Y N -0.804 119.484 120.300 -0.021 0.000 2.397 226 Y HA 0.670 5.220 4.550 0.000 0.000 0.292 226 Y C 1.382 177.134 175.900 -0.247 0.000 1.115 226 Y CA -0.439 57.609 58.100 -0.087 0.000 1.208 226 Y CB -0.073 38.318 38.460 -0.114 0.000 1.046 226 Y HN 0.267 nan 8.280 nan 0.000 0.552 227 L N 1.913 122.899 121.223 -0.395 0.000 2.334 227 L HA 0.416 4.756 4.340 0.000 0.000 0.270 227 L C -0.713 176.041 176.870 -0.193 0.000 1.018 227 L CA -1.051 53.597 54.840 -0.320 0.000 0.811 227 L CB 1.588 43.419 42.059 -0.380 0.000 1.271 227 L HN 0.253 nan 8.230 nan 0.000 0.443 228 D N -1.185 119.135 120.400 -0.134 0.000 2.801 228 D HA 0.129 4.769 4.640 0.000 0.000 0.277 228 D C 0.428 176.636 176.300 -0.153 0.000 1.125 228 D CA -0.645 53.285 54.000 -0.117 0.000 1.102 228 D CB 0.739 41.516 40.800 -0.038 0.000 1.400 228 D HN 0.451 nan 8.370 nan 0.000 0.601 229 E N -1.516 118.549 120.200 -0.225 0.000 2.209 229 E HA -0.193 4.157 4.350 0.000 0.000 0.196 229 E C 1.210 177.646 176.600 -0.274 0.000 0.993 229 E CA 1.310 57.539 56.400 -0.285 0.000 0.819 229 E CB -0.217 29.272 29.700 -0.353 0.000 0.745 229 E HN 0.499 nan 8.360 nan 0.000 0.477 230 H N -0.723 118.303 119.070 -0.073 0.000 2.559 230 H HA 0.008 4.564 4.556 0.000 0.000 0.273 230 H C 0.721 176.001 175.328 -0.080 0.000 1.000 230 H CA 1.003 57.014 56.048 -0.062 0.000 1.195 230 H CB 0.342 30.077 29.762 -0.044 0.000 1.368 230 H HN 0.134 nan 8.280 nan 0.000 0.592 231 D N -0.392 119.989 120.400 -0.032 0.000 2.379 231 D HA 0.040 4.680 4.640 0.000 0.000 0.208 231 D C 1.812 178.011 176.300 -0.168 0.000 1.065 231 D CA 0.084 54.023 54.000 -0.101 0.000 0.848 231 D CB 0.476 41.180 40.800 -0.161 0.000 0.949 231 D HN 0.356 nan 8.370 nan 0.000 0.509 232 L N 1.117 122.250 121.223 -0.150 0.000 2.056 232 L HA -0.068 4.272 4.340 0.000 0.000 0.207 232 L C 1.695 178.485 176.870 -0.134 0.000 1.078 232 L CA 0.889 55.634 54.840 -0.160 0.000 0.749 232 L CB -1.075 40.907 42.059 -0.128 0.000 0.901 232 L HN 0.078 nan 8.230 nan 0.000 0.433 236 A N 0.516 123.256 122.820 -0.133 0.000 1.930 236 A HA 0.027 4.347 4.320 0.000 0.000 0.217 236 A C 2.217 179.765 177.584 -0.061 0.000 1.175 236 A CA 2.013 54.002 52.037 -0.079 0.000 0.627 236 A CB -0.516 18.447 19.000 -0.061 0.000 0.815 236 A HN 0.436 nan 8.150 nan 0.000 0.443 237 A N -0.224 122.556 122.820 -0.067 0.000 1.933 237 A HA -0.146 4.174 4.320 0.000 0.000 0.218 237 A C 1.427 178.987 177.584 -0.040 0.000 1.175 237 A CA 1.754 53.763 52.037 -0.047 0.000 0.628 237 A CB -0.354 18.618 19.000 -0.047 0.000 0.814 237 A HN 0.423 nan 8.150 nan 0.000 0.444 238 D N -0.091 120.274 120.400 -0.057 0.000 2.342 238 D HA 0.115 4.755 4.640 0.000 0.000 0.221 238 D C -0.549 175.741 176.300 -0.017 0.000 1.101 238 D CA 0.212 54.189 54.000 -0.037 0.000 0.837 238 D CB 0.046 40.815 40.800 -0.051 0.000 0.938 238 D HN 0.323 nan 8.370 nan 0.000 0.508 239 D N 0.316 120.705 120.400 -0.020 0.000 2.723 239 D HA -0.147 4.493 4.640 0.000 0.000 0.236 239 D C -0.207 176.109 176.300 0.027 0.000 1.138 239 D CA 0.285 54.291 54.000 0.010 0.000 0.676 239 D CB -1.416 39.403 40.800 0.032 0.000 1.069 239 D HN 0.105 nan 8.370 nan 0.000 0.430 240 V N 0.755 120.656 119.914 -0.021 0.000 2.614 240 V HA 0.206 4.326 4.120 0.000 0.000 0.291 240 V C 1.770 177.886 176.094 0.037 0.000 1.049 240 V CA 0.263 62.552 62.300 -0.017 0.000 1.038 240 V CB 1.759 33.477 31.823 -0.174 0.000 0.980 240 V HN 0.217 nan 8.190 nan 0.000 0.481 241 V N 1.176 121.156 119.914 0.110 0.000 3.604 241 V HA 0.806 4.926 4.120 0.000 0.000 0.277 241 V C 0.580 176.788 176.094 0.190 0.000 1.399 241 V CA 0.880 63.287 62.300 0.177 0.000 1.034 241 V CB 0.115 32.094 31.823 0.260 0.000 0.824 241 V HN 1.101 nan 8.190 nan 0.000 0.439 242 G N 0.655 109.444 108.800 -0.018 0.000 2.340 242 G HA2 0.521 4.481 3.960 0.000 0.000 0.299 242 G HA3 0.521 4.481 3.960 0.000 0.000 0.299 242 G C -2.292 172.144 174.900 -0.772 0.000 1.291 242 G CA 0.067 45.106 45.100 -0.103 0.000 0.841 242 G HN 0.807 nan 8.290 nan 0.000 0.500 243 D N -2.551 117.516 120.400 -0.555 0.000 2.599 243 D HA 0.591 5.231 4.640 0.000 0.000 0.252 243 D C -1.405 174.829 176.300 -0.111 0.000 1.232 243 D CA -0.705 52.907 54.000 -0.647 0.000 0.819 243 D CB 2.104 42.394 40.800 -0.849 0.000 1.401 243 D HN 0.548 nan 8.370 nan 0.000 0.429 244 V N 0.716 120.616 119.914 -0.023 0.000 2.531 244 V HA 0.652 4.772 4.120 0.000 0.000 0.301 244 V C 0.457 176.430 176.094 -0.203 0.000 1.034 244 V CA -0.069 62.168 62.300 -0.105 0.000 0.865 244 V CB 0.867 32.511 31.823 -0.297 0.000 0.995 244 V HN 1.328 nan 8.190 nan 0.000 0.424 245 A N 4.501 127.176 122.820 -0.242 0.000 2.832 245 A HA -0.182 4.138 4.320 0.000 0.000 0.280 245 A C 1.258 178.638 177.584 -0.341 0.000 1.464 245 A CA 1.899 53.775 52.037 -0.268 0.000 0.804 245 A CB -2.156 16.737 19.000 -0.178 0.000 1.020 245 A HN 2.567 nan 8.150 nan 0.000 0.563 246 T N -6.977 107.264 114.554 -0.522 0.000 5.888 246 T HA -0.147 4.203 4.350 0.000 0.000 0.275 246 T C 0.211 174.599 174.700 -0.520 0.000 2.123 246 T CA 1.282 62.992 62.100 -0.650 0.000 3.523 246 T CB -2.734 65.834 68.868 -0.499 0.000 1.240 246 T HN 1.847 nan 8.240 nan 0.000 1.133 247 V N 2.119 121.787 119.914 -0.410 0.000 2.328 247 V HA 0.684 4.804 4.120 0.000 0.000 0.278 247 V C 0.424 176.383 176.094 -0.224 0.000 1.021 247 V CA -0.988 61.159 62.300 -0.255 0.000 0.838 247 V CB 0.522 32.218 31.823 -0.212 0.000 0.999 247 V HN 0.391 nan 8.190 nan 0.000 0.447 248 F N 5.359 125.286 119.950 -0.038 0.000 2.370 248 F HA 0.739 5.266 4.527 0.000 0.000 0.324 248 F C 0.138 175.938 175.800 -0.000 0.000 1.116 248 F CA -0.339 57.552 58.000 -0.183 0.000 1.123 248 F CB 0.969 39.861 39.000 -0.179 0.000 1.238 248 F HN 0.510 nan 8.300 nan 0.000 0.536 249 F N -1.475 118.685 119.950 0.350 0.000 2.643 249 F HA 0.780 5.307 4.527 0.000 0.000 0.314 249 F C -0.652 175.248 175.800 0.167 0.000 1.096 249 F CA -1.952 56.193 58.000 0.242 0.000 0.953 249 F CB 0.987 40.087 39.000 0.166 0.000 1.345 249 F HN 0.287 nan 8.300 nan 0.000 0.468 250 R N -0.013 120.724 120.500 0.396 0.000 2.531 250 R HA 0.416 4.756 4.340 0.000 0.000 0.260 250 R C 1.254 177.731 176.300 0.295 0.000 1.144 250 R CA -0.041 56.222 56.100 0.271 0.000 1.171 250 R CB 0.823 31.222 30.300 0.165 0.000 1.199 250 R HN 0.913 nan 8.270 nan 0.000 0.594 251 S N 0.118 115.941 115.700 0.205 0.000 2.419 251 S HA -0.147 4.323 4.470 0.000 0.000 0.233 251 S C 1.120 175.771 174.600 0.086 0.000 1.016 251 S CA 1.518 59.818 58.200 0.167 0.000 0.974 251 S CB -0.302 62.999 63.200 0.169 0.000 0.786 251 S HN 0.761 nan 8.310 nan 0.000 0.492 252 D N 0.242 120.690 120.400 0.081 0.000 2.328 252 D HA 0.248 4.888 4.640 0.000 0.000 0.226 252 D C 1.421 177.729 176.300 0.012 0.000 1.066 252 D CA 0.587 54.609 54.000 0.038 0.000 0.861 252 D CB -0.594 40.232 40.800 0.043 0.000 0.912 252 D HN 0.600 nan 8.370 nan 0.000 0.521 253 G N 0.354 109.164 108.800 0.016 0.000 2.199 253 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 253 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 253 G C 0.420 175.365 174.900 0.075 0.000 0.982 253 G CA 0.422 45.488 45.100 -0.057 0.000 0.632 253 G HN 0.834 nan 8.290 nan 0.000 0.529 254 S N 0.023 115.797 115.700 0.124 0.000 2.576 254 S HA 0.624 5.094 4.470 0.000 0.000 0.276 254 S C 1.142 175.880 174.600 0.230 0.000 1.339 254 S CA 0.862 59.150 58.200 0.146 0.000 1.039 254 S CB 1.759 65.019 63.200 0.101 0.000 0.902 254 S HN 1.592 nan 8.310 nan 0.000 0.516 255 S N -0.817 115.011 115.700 0.213 0.000 2.733 255 S HA 0.130 4.600 4.470 0.000 0.000 0.247 255 S C -0.063 174.594 174.600 0.096 0.000 1.043 255 S CA -0.458 57.862 58.200 0.201 0.000 1.066 255 S CB -0.473 62.857 63.200 0.217 0.000 1.045 255 S HN 0.886 nan 8.310 nan 0.000 0.586 256 D N 1.858 122.304 120.400 0.077 0.000 2.414 256 D HA 0.347 4.987 4.640 0.000 0.000 0.242 256 D C 1.146 177.467 176.300 0.035 0.000 1.129 256 D CA 0.773 54.798 54.000 0.042 0.000 0.885 256 D CB 0.424 41.246 40.800 0.037 0.000 1.198 256 D HN 0.490 nan 8.370 nan 0.000 0.437 257 G N 2.143 110.953 108.800 0.017 0.000 2.179 257 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 257 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 257 G C 0.277 175.182 174.900 0.008 0.000 1.010 257 G CA 0.125 45.231 45.100 0.009 0.000 0.736 257 G HN 0.643 nan 8.290 nan 0.000 0.513 258 I N 1.256 121.835 120.570 0.016 0.000 2.312 258 I HA 0.162 4.332 4.170 0.000 0.000 0.291 258 I C 1.906 178.019 176.117 -0.006 0.000 1.031 258 I CA -0.181 61.123 61.300 0.006 0.000 1.293 258 I CB 1.099 39.124 38.000 0.042 0.000 1.403 258 I HN 0.056 nan 8.210 nan 0.000 0.484 259 T N 5.715 120.252 114.554 -0.029 0.000 2.759 259 T HA -0.126 4.224 4.350 0.000 0.000 0.269 259 T C 1.812 176.506 174.700 -0.010 0.000 1.042 259 T CA 1.428 63.512 62.100 -0.027 0.000 1.140 259 T CB -0.078 68.769 68.868 -0.035 0.000 0.864 259 T HN 0.491 nan 8.240 nan 0.000 0.455 260 L N 1.120 122.332 121.223 -0.019 0.000 2.191 260 L HA -0.066 4.274 4.340 0.000 0.000 0.212 260 L C 2.280 179.280 176.870 0.215 0.000 1.103 260 L CA 0.700 55.590 54.840 0.083 0.000 0.769 260 L CB -0.485 41.488 42.059 -0.144 0.000 0.908 260 L HN 0.183 nan 8.230 nan 0.000 0.438 261 N N 0.195 118.984 118.700 0.147 0.000 2.453 261 N HA -0.146 4.594 4.740 0.000 0.000 0.183 261 N C 1.413 176.899 175.510 -0.041 0.000 1.041 261 N CA 0.795 53.909 53.050 0.106 0.000 0.900 261 N CB -0.030 38.492 38.487 0.059 0.000 0.961 261 N HN 0.457 nan 8.380 nan 0.000 0.443 262 E N -0.042 120.120 120.200 -0.063 0.000 2.478 262 E HA -0.004 4.346 4.350 0.000 0.000 0.198 262 E C 1.070 177.540 176.600 -0.216 0.000 1.046 262 E CA 0.450 56.767 56.400 -0.138 0.000 0.870 262 E CB 0.152 29.791 29.700 -0.102 0.000 0.818 262 E HN 0.277 nan 8.360 nan 0.000 0.527 263 R N 0.048 120.404 120.500 -0.240 0.000 2.437 263 R HA 0.163 4.503 4.340 0.000 0.000 0.257 263 R C 0.427 176.218 176.300 -0.848 0.000 0.927 263 R CA -0.144 55.699 56.100 -0.428 0.000 1.078 263 R CB 0.968 31.040 30.300 -0.380 0.000 1.161 263 R HN -0.137 nan 8.270 nan 0.000 0.529 264 S N 0.215 115.589 115.700 -0.544 0.000 2.584 264 S HA 0.049 4.519 4.470 0.000 0.000 0.273 264 S C 1.374 175.841 174.600 -0.221 0.000 1.311 264 S CA -0.282 57.689 58.200 -0.382 0.000 1.034 264 S CB 1.206 64.385 63.200 -0.034 0.000 0.939 264 S HN 0.354 nan 8.310 nan 0.000 0.513 265 T N 1.446 115.964 114.554 -0.061 0.000 3.060 265 T HA 0.319 4.669 4.350 0.000 0.000 0.249 265 T C 0.861 175.837 174.700 0.460 0.000 1.079 265 T CA 0.139 62.390 62.100 0.251 0.000 1.013 265 T CB -0.212 68.776 68.868 0.199 0.000 0.975 265 T HN 0.604 nan 8.240 nan 0.000 0.518 266 G N 2.109 111.028 108.800 0.198 0.000 2.528 266 G HA2 0.585 4.545 3.960 0.000 0.000 0.289 266 G HA3 0.585 4.545 3.960 0.000 0.000 0.289 266 G C -2.849 172.126 174.900 0.125 0.000 1.192 266 G CA -1.710 43.474 45.100 0.141 0.000 0.921 266 G HN 0.155 nan 8.290 nan 0.000 0.512 267 P HA 0.170 nan 4.420 nan 0.000 0.271 267 P C 0.397 177.703 177.300 0.009 0.000 1.216 267 P CA -0.363 62.765 63.100 0.046 0.000 0.776 267 P CB 0.913 32.613 31.700 -0.001 0.000 0.881 268 S N 1.460 117.167 115.700 0.012 0.000 2.573 268 S HA 0.009 4.479 4.470 0.000 0.000 0.277 268 S C 0.990 175.600 174.600 0.017 0.000 1.346 268 S CA 0.103 58.274 58.200 -0.048 0.000 1.034 268 S CB -0.159 63.034 63.200 -0.011 0.000 0.879 268 S HN 0.478 nan 8.310 nan 0.000 0.528 269 H N 0.339 119.410 119.070 0.002 0.000 2.421 269 H HA -0.073 4.483 4.556 0.000 0.000 0.298 269 H C 2.058 177.380 175.328 -0.010 0.000 1.087 269 H CA 1.391 57.431 56.048 -0.013 0.000 1.330 269 H CB 0.012 29.782 29.762 0.013 0.000 1.388 269 H HN 0.745 nan 8.280 nan 0.000 0.526 270 E N 1.153 121.420 120.200 0.112 0.000 2.077 270 E HA -0.211 4.139 4.350 0.000 0.000 0.193 270 E C 2.306 178.934 176.600 0.047 0.000 0.989 270 E CA 1.214 57.653 56.400 0.065 0.000 0.800 270 E CB 0.006 29.733 29.700 0.046 0.000 0.746 270 E HN 0.476 nan 8.360 nan 0.000 0.452 271 Q N -0.185 119.640 119.800 0.043 0.000 2.050 271 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 271 Q C 2.241 178.258 176.000 0.027 0.000 0.980 271 Q CA 1.543 57.364 55.803 0.029 0.000 0.840 271 Q CB -0.198 28.554 28.738 0.024 0.000 0.898 271 Q HN 0.355 nan 8.270 nan 0.000 0.424 272 L N 0.220 121.463 121.223 0.032 0.000 2.043 272 L HA -0.219 4.121 4.340 0.000 0.000 0.212 272 L C 2.592 179.482 176.870 0.033 0.000 1.075 272 L CA 1.448 56.302 54.840 0.023 0.000 0.752 272 L CB -0.390 41.657 42.059 -0.019 0.000 0.891 272 L HN 0.250 nan 8.230 nan 0.000 0.432 273 R N -0.453 120.066 120.500 0.031 0.000 2.293 273 R HA -0.159 4.181 4.340 0.000 0.000 0.219 273 R C 2.060 178.375 176.300 0.024 0.000 1.091 273 R CA 0.631 56.747 56.100 0.025 0.000 1.004 273 R CB -0.104 30.209 30.300 0.022 0.000 0.865 273 R HN 0.407 nan 8.270 nan 0.000 0.469 274 Q N 0.992 120.806 119.800 0.023 0.000 2.356 274 Q HA 0.041 4.381 4.340 0.000 0.000 0.205 274 Q C -0.196 175.813 176.000 0.015 0.000 0.901 274 Q CA 0.298 56.111 55.803 0.017 0.000 0.938 274 Q CB 0.663 29.410 28.738 0.014 0.000 1.081 274 Q HN 0.037 nan 8.270 nan 0.000 0.517 275 V N 2.411 122.338 119.914 0.023 0.000 2.614 275 V HA 0.103 4.224 4.120 0.000 0.000 0.291 275 V C 1.753 177.859 176.094 0.021 0.000 1.049 275 V CA 0.054 62.367 62.300 0.022 0.000 1.038 275 V CB 1.158 33.002 31.823 0.036 0.000 0.980 275 V HN 0.338 nan 8.190 nan 0.000 0.481 276 R N 2.934 123.440 120.500 0.010 0.000 2.080 276 R HA -0.050 4.290 4.340 0.000 0.000 0.236 276 R C 0.351 176.657 176.300 0.009 0.000 1.137 276 R CA 1.222 57.325 56.100 0.006 0.000 0.943 276 R CB 0.192 30.490 30.300 -0.003 0.000 0.846 276 R HN 0.562 nan 8.270 nan 0.000 0.431 277 R N 0.568 121.073 120.500 0.008 0.000 2.561 277 R HA 0.323 4.663 4.340 0.000 0.000 0.297 277 R C -1.094 175.217 176.300 0.019 0.000 0.969 277 R CA -0.777 55.326 56.100 0.006 0.000 0.879 277 R CB 1.943 32.236 30.300 -0.011 0.000 1.178 277 R HN 0.072 nan 8.270 nan 0.000 0.445 278 R N 2.156 122.672 120.500 0.026 0.000 2.435 278 R HA 0.494 4.834 4.340 0.000 0.000 0.308 278 R C -0.288 175.926 176.300 -0.143 0.000 0.975 278 R CA -0.205 55.929 56.100 0.057 0.000 0.867 278 R CB 1.407 31.859 30.300 0.253 0.000 1.171 278 R HN 0.502 nan 8.270 nan 0.000 0.470 279 I N 2.490 122.872 120.570 -0.314 0.000 2.307 279 I HA 0.273 4.443 4.170 0.000 0.000 0.289 279 I C -0.276 175.424 176.117 -0.695 0.000 1.021 279 I CA -0.746 60.345 61.300 -0.349 0.000 1.224 279 I CB 1.410 39.293 38.000 -0.195 0.000 1.376 279 I HN 0.547 nan 8.210 nan 0.000 0.470 280 C N 8.000 126.958 119.300 -0.571 0.000 2.298 280 C HA 0.698 5.158 4.460 0.000 0.000 0.323 280 C C -0.070 174.775 174.990 -0.241 0.000 1.284 280 C CA -0.235 58.428 59.018 -0.591 0.000 1.577 280 C CB 0.338 27.883 27.740 -0.326 0.000 2.249 280 C HN 0.574 nan 8.230 nan 0.000 0.497 281 V N 6.964 126.778 119.914 -0.166 0.000 2.448 281 V HA 0.675 4.795 4.120 0.000 0.000 0.295 281 V C -0.350 175.736 176.094 -0.014 0.000 1.025 281 V CA -0.355 61.904 62.300 -0.067 0.000 0.859 281 V CB 1.592 33.389 31.823 -0.043 0.000 0.988 281 V HN 0.725 nan 8.190 nan 0.000 0.431 282 V N 3.358 123.268 119.914 -0.007 0.000 2.686 282 V HA 0.691 4.811 4.120 0.000 0.000 0.306 282 V C -0.435 175.665 176.094 0.009 0.000 1.065 282 V CA -0.255 62.053 62.300 0.013 0.000 0.894 282 V CB 2.232 34.062 31.823 0.012 0.000 1.004 282 V HN 0.859 nan 8.190 nan 0.000 0.424 283 S N 2.599 118.310 115.700 0.018 0.000 2.548 283 S HA 0.901 5.371 4.470 0.000 0.000 0.276 283 S C -0.408 174.205 174.600 0.022 0.000 1.129 283 S CA 0.352 58.561 58.200 0.014 0.000 0.931 283 S CB 1.589 64.795 63.200 0.009 0.000 1.068 283 S HN 2.177 nan 8.310 nan 0.000 0.480 284 G N 1.922 110.734 108.800 0.020 0.000 2.841 284 G HA2 0.377 4.337 3.960 0.000 0.000 0.684 284 G HA3 0.377 4.337 3.960 0.000 0.000 0.684 284 G C 0.536 175.453 174.900 0.029 0.000 1.273 284 G CA -0.196 44.918 45.100 0.024 0.000 0.811 284 G HN 1.382 nan 8.290 nan 0.000 0.631 285 A N 1.314 124.151 122.820 0.029 0.000 1.940 285 A HA 0.097 4.417 4.320 0.000 0.000 0.219 285 A C 2.742 180.352 177.584 0.042 0.000 1.176 285 A CA 3.067 55.124 52.037 0.034 0.000 0.631 285 A CB -0.641 18.377 19.000 0.030 0.000 0.814 285 A HN 2.339 nan 8.150 nan 0.000 0.446 286 S N -0.956 114.770 115.700 0.043 0.000 2.547 286 S HA -0.010 4.460 4.470 0.000 0.000 0.235 286 S C 1.355 175.972 174.600 0.028 0.000 0.980 286 S CA 0.924 59.146 58.200 0.036 0.000 0.941 286 S CB -0.074 63.144 63.200 0.030 0.000 0.763 286 S HN 0.457 nan 8.310 nan 0.000 0.532 287 K N 0.515 120.939 120.400 0.041 0.000 2.393 287 K HA 0.295 4.615 4.320 0.000 0.000 0.193 287 K C 1.505 178.160 176.600 0.091 0.000 1.026 287 K CA 0.007 56.327 56.287 0.055 0.000 1.064 287 K CB -0.387 32.142 32.500 0.048 0.000 0.833 287 K HN 0.415 nan 8.250 nan 0.000 0.521 288 I N 2.450 123.080 120.570 0.101 0.000 2.226 288 I HA -0.267 3.903 4.170 0.000 0.000 0.245 288 I C 1.391 177.655 176.117 0.245 0.000 1.100 288 I CA 1.521 62.913 61.300 0.153 0.000 1.374 288 I CB -0.245 37.845 38.000 0.151 0.000 1.057 288 I HN 0.073 nan 8.210 nan 0.000 0.413 289 N N 0.923 119.766 118.700 0.239 0.000 2.120 289 N HA -0.105 4.635 4.740 0.000 0.000 0.188 289 N C 1.926 177.611 175.510 0.293 0.000 1.024 289 N CA 1.567 54.803 53.050 0.310 0.000 0.852 289 N CB -1.013 37.609 38.487 0.225 0.000 1.003 289 N HN 0.545 nan 8.380 nan 0.000 0.424 290 G N 1.139 110.097 108.800 0.263 0.000 2.418 290 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 290 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 290 G C 1.585 176.674 174.900 0.315 0.000 1.158 290 G CA 0.500 45.822 45.100 0.369 0.000 0.771 290 G HN 0.257 nan 8.290 nan 0.000 0.545 291 L N 0.118 121.434 121.223 0.155 0.000 2.056 291 L HA -0.014 4.326 4.340 0.000 0.000 0.207 291 L C 2.638 179.441 176.870 -0.112 0.000 1.078 291 L CA 2.089 56.945 54.840 0.026 0.000 0.749 291 L CB -0.581 41.473 42.059 -0.008 0.000 0.901 291 L HN 0.197 nan 8.230 nan 0.000 0.433 292 Q N -0.041 119.691 119.800 -0.114 0.000 2.061 292 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 292 Q C 2.057 177.918 176.000 -0.232 0.000 0.984 292 Q CA 2.015 57.636 55.803 -0.304 0.000 0.846 292 Q CB -0.699 27.674 28.738 -0.607 0.000 0.902 292 Q HN 0.632 nan 8.270 nan 0.000 0.421 293 G N 0.255 108.994 108.800 -0.101 0.000 2.418 293 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 293 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 293 G C 1.539 175.897 174.900 -0.903 0.000 1.158 293 G CA 1.291 46.239 45.100 -0.253 0.000 0.771 293 G HN 0.517 nan 8.290 nan 0.000 0.545 294 A N 0.454 122.718 122.820 -0.928 0.000 1.933 294 A HA 0.124 4.444 4.320 0.000 0.000 0.218 294 A C 2.411 179.727 177.584 -0.447 0.000 1.175 294 A CA 1.188 52.714 52.037 -0.852 0.000 0.628 294 A CB -0.329 18.495 19.000 -0.292 0.000 0.814 294 A HN 0.362 nan 8.150 nan 0.000 0.444 295 L N -1.050 119.992 121.223 -0.302 0.000 2.156 295 L HA -0.093 4.247 4.340 0.000 0.000 0.208 295 L C 3.033 179.833 176.870 -0.116 0.000 1.095 295 L CA 0.792 55.531 54.840 -0.168 0.000 0.770 295 L CB -0.488 41.457 42.059 -0.191 0.000 0.914 295 L HN 0.420 nan 8.230 nan 0.000 0.439 296 A N 0.256 122.978 122.820 -0.165 0.000 1.933 296 A HA -0.128 4.192 4.320 0.000 0.000 0.218 296 A C 2.392 179.886 177.584 -0.150 0.000 1.175 296 A CA 1.630 53.594 52.037 -0.121 0.000 0.628 296 A CB -0.533 18.396 19.000 -0.118 0.000 0.814 296 A HN 0.381 nan 8.150 nan 0.000 0.444 297 A N -1.602 121.055 122.820 -0.272 0.000 2.206 297 A HA 0.388 4.708 4.320 0.000 0.000 0.211 297 A C 1.817 179.297 177.584 -0.174 0.000 1.158 297 A CA 1.209 53.095 52.037 -0.251 0.000 0.761 297 A CB -1.048 17.672 19.000 -0.467 0.000 0.801 297 A HN 1.902 nan 8.150 nan 0.000 0.473 298 G N -0.699 108.016 108.800 -0.143 0.000 2.198 298 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 298 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 298 G C 0.662 175.525 174.900 -0.062 0.000 1.025 298 G CA 0.555 45.611 45.100 -0.075 0.000 0.769 298 G HN 0.478 nan 8.290 nan 0.000 0.507 299 L N -0.817 120.343 121.223 -0.105 0.000 2.240 299 L HA 0.316 4.656 4.340 0.000 0.000 0.211 299 L C 1.970 178.928 176.870 0.146 0.000 1.106 299 L CA 1.073 55.884 54.840 -0.049 0.000 0.793 299 L CB -0.320 41.620 42.059 -0.198 0.000 0.927 299 L HN 0.546 nan 8.230 nan 0.000 0.446 300 A N -0.288 122.604 122.820 0.120 0.000 2.295 300 A HA 0.469 4.789 4.320 0.000 0.000 0.318 300 A C 0.924 178.536 177.584 0.048 0.000 1.134 300 A CA 0.118 52.228 52.037 0.121 0.000 0.827 300 A CB 0.725 19.755 19.000 0.049 0.000 1.136 300 A HN 0.250 nan 8.150 nan 0.000 0.493 301 T N -1.900 112.669 114.554 0.025 0.000 2.978 301 T HA 0.262 4.612 4.350 0.000 0.000 0.248 301 T C -0.233 174.465 174.700 -0.002 0.000 1.018 301 T CA 0.751 62.857 62.100 0.011 0.000 1.026 301 T CB -0.185 68.690 68.868 0.012 0.000 1.032 301 T HN 0.549 nan 8.240 nan 0.000 0.485 302 D N 0.972 121.358 120.400 -0.023 0.000 2.696 302 D HA 0.607 5.247 4.640 0.000 0.000 0.251 302 D C -1.706 174.569 176.300 -0.042 0.000 1.188 302 D CA -0.514 53.480 54.000 -0.011 0.000 0.876 302 D CB 2.397 43.199 40.800 0.002 0.000 1.334 302 D HN 0.159 nan 8.370 nan 0.000 0.540 303 L N 2.840 124.057 121.223 -0.010 0.000 2.341 303 L HA 0.673 5.013 4.340 0.000 0.000 0.278 303 L C -1.751 175.130 176.870 0.017 0.000 1.005 303 L CA -0.524 54.297 54.840 -0.031 0.000 0.818 303 L CB 1.242 43.277 42.059 -0.041 0.000 1.259 303 L HN 0.382 nan 8.230 nan 0.000 0.418 304 I N 6.532 127.096 120.570 -0.011 0.000 2.418 304 I HA 0.597 4.767 4.170 0.000 0.000 0.287 304 I C -0.650 175.463 176.117 -0.006 0.000 1.008 304 I CA -0.243 61.065 61.300 0.013 0.000 1.104 304 I CB 1.629 39.616 38.000 -0.023 0.000 1.264 304 I HN 0.648 nan 8.210 nan 0.000 0.438 305 L N 3.513 124.740 121.223 0.007 0.000 2.540 305 L HA 0.732 5.072 4.340 0.000 0.000 0.256 305 L C -1.358 175.514 176.870 0.004 0.000 1.001 305 L CA -0.986 53.852 54.840 -0.002 0.000 0.843 305 L CB 2.242 44.295 42.059 -0.010 0.000 1.436 305 L HN 0.558 nan 8.230 nan 0.000 0.410 306 D N 0.448 120.848 120.400 0.001 0.000 2.357 306 D HA -0.016 4.624 4.640 0.000 0.000 0.242 306 D C 0.513 176.816 176.300 0.005 0.000 1.153 306 D CA -0.137 53.864 54.000 0.001 0.000 0.918 306 D CB 1.880 42.679 40.800 -0.001 0.000 1.181 306 D HN 0.933 nan 8.370 nan 0.000 0.435 307 E N 1.062 121.264 120.200 0.004 0.000 2.086 307 E HA -0.291 4.059 4.350 0.000 0.000 0.200 307 E C 1.936 178.538 176.600 0.003 0.000 1.012 307 E CA 1.738 58.141 56.400 0.004 0.000 0.812 307 E CB -0.224 29.476 29.700 -0.000 0.000 0.743 307 E HN 0.618 nan 8.360 nan 0.000 0.453 308 A N 0.335 123.155 122.820 0.000 0.000 1.902 308 A HA -0.163 4.157 4.320 0.000 0.000 0.217 308 A C 2.381 179.972 177.584 0.012 0.000 1.181 308 A CA 1.855 53.893 52.037 0.001 0.000 0.623 308 A CB -0.577 18.422 19.000 -0.002 0.000 0.818 308 A HN 0.305 nan 8.150 nan 0.000 0.443 309 S N -0.172 115.535 115.700 0.013 0.000 2.382 309 S HA -0.022 4.448 4.470 0.000 0.000 0.228 309 S C 2.246 176.859 174.600 0.021 0.000 1.027 309 S CA 1.100 59.312 58.200 0.020 0.000 0.991 309 S CB -0.401 62.808 63.200 0.014 0.000 0.823 309 S HN 0.790 nan 8.310 nan 0.000 0.469 310 A N 1.991 124.820 122.820 0.015 0.000 1.930 310 A HA -0.079 4.241 4.320 0.000 0.000 0.217 310 A C 2.139 179.747 177.584 0.039 0.000 1.175 310 A CA 1.074 53.122 52.037 0.019 0.000 0.627 310 A CB -0.404 18.606 19.000 0.017 0.000 0.815 310 A HN 0.413 nan 8.150 nan 0.000 0.443 311 R N -0.673 119.847 120.500 0.033 0.000 2.096 311 R HA -0.082 4.258 4.340 0.000 0.000 0.235 311 R C 2.421 178.756 176.300 0.058 0.000 1.127 311 R CA 1.448 57.571 56.100 0.039 0.000 0.968 311 R CB -0.305 30.005 30.300 0.017 0.000 0.861 311 R HN 0.475 nan 8.270 nan 0.000 0.440 312 R N 0.387 120.921 120.500 0.057 0.000 2.081 312 R HA -0.125 4.215 4.340 0.000 0.000 0.235 312 R C 2.278 178.669 176.300 0.151 0.000 1.131 312 R CA 1.072 57.219 56.100 0.079 0.000 0.960 312 R CB -0.398 29.942 30.300 0.067 0.000 0.856 312 R HN 0.104 nan 8.270 nan 0.000 0.436 313 L N 0.885 122.185 121.223 0.129 0.000 2.056 313 L HA -0.122 4.218 4.340 0.000 0.000 0.207 313 L C 2.172 179.188 176.870 0.245 0.000 1.078 313 L CA 1.505 56.430 54.840 0.141 0.000 0.749 313 L CB -0.242 41.797 42.059 -0.033 0.000 0.901 313 L HN 0.077 nan 8.230 nan 0.000 0.433 314 V N -3.263 116.768 119.914 0.195 0.000 3.041 314 V HA -0.009 4.111 4.120 0.000 0.000 0.260 314 V C 2.087 178.288 176.094 0.179 0.000 1.105 314 V CA 1.249 63.672 62.300 0.206 0.000 1.125 314 V CB -1.093 30.811 31.823 0.134 0.000 0.730 314 V HN 0.607 nan 8.190 nan 0.000 0.479 315 S N -1.136 114.666 115.700 0.169 0.000 2.575 315 S HA 0.235 4.705 4.470 0.000 0.000 0.215 315 S C 0.551 175.270 174.600 0.197 0.000 0.966 315 S CA -0.274 58.008 58.200 0.137 0.000 0.911 315 S CB -0.424 62.824 63.200 0.080 0.000 0.780 315 S HN 0.525 nan 8.310 nan 0.000 0.514 316 F N 0.000 120.005 119.950 0.092 0.000 2.286 316 F HA 0.000 4.527 4.527 0.000 0.000 0.279 316 F CA 0.000 58.061 58.000 0.102 0.000 1.383 316 F CB 0.000 39.068 39.000 0.114 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574