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 2q23_1_B DATA FIRST_RESID 56 DATA SEQUENCE LTRLSQPGLA FLKcAFAPPD FNTDPGKGIP DRFEGKVVSR KDVLNQSISF DATA SEQUENCE TAGQDTFILI APTPGVAYWS ASVPAGTFPT SATTFNPVNY PGFTSMFGTT DATA SEQUENCE STSRSDQVSS FRYASMNVGI YPTSNLMQFA GSITVWKCPV KLSTVQFPVA DATA SEQUENCE TDPATSSLVH TLVGLDGVLA VGPDNFSESF IKGVFSQSAC NEPDFEFNDI DATA SEQUENCE LEGIQTLPPA NVSLGSTGQP FTMDSGAEAT SGVVGWGNMD TIVIRVSAPE DATA SEQUENCE GAVNSAILKA WScIEYRPNP NAMLYQFGHD SPPLDEVALQ EYRTVARSLP DATA SEQUENCE VAVIAAQTAS MWERVKSIIK SSL 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 56 L HA 0.000 nan 4.340 nan 0.000 0.249 56 L C 0.000 176.895 176.870 0.042 0.000 1.165 56 L CA 0.000 54.855 54.840 0.026 0.000 0.813 56 L CB 0.000 42.075 42.059 0.027 0.000 0.961 57 T N -1.349 113.225 114.554 0.033 0.000 3.086 57 T HA 0.187 4.537 4.350 0.000 0.000 0.250 57 T C 1.758 176.478 174.700 0.033 0.000 1.074 57 T CA 0.152 62.273 62.100 0.034 0.000 0.988 57 T CB 0.090 68.974 68.868 0.026 0.000 0.988 57 T HN 0.326 nan 8.240 nan 0.000 0.530 58 R N 1.165 121.685 120.500 0.034 0.000 2.091 58 R HA -0.043 4.297 4.340 0.000 0.000 0.238 58 R C 0.701 177.026 176.300 0.041 0.000 1.136 58 R CA 0.894 57.014 56.100 0.033 0.000 0.959 58 R CB -0.849 29.471 30.300 0.033 0.000 0.856 58 R HN 0.384 nan 8.270 nan 0.000 0.437 59 L N -0.459 120.797 121.223 0.054 0.000 2.325 59 L HA 0.348 4.688 4.340 0.000 0.000 0.279 59 L C 0.499 177.403 176.870 0.058 0.000 1.054 59 L CA -0.838 54.041 54.840 0.064 0.000 0.804 59 L CB 1.171 43.286 42.059 0.093 0.000 1.200 59 L HN -0.074 nan 8.230 nan 0.000 0.436 60 S N 0.549 116.278 115.700 0.048 0.000 2.576 60 S HA 0.065 4.535 4.470 0.000 0.000 0.272 60 S C 0.965 175.591 174.600 0.042 0.000 1.352 60 S CA 0.205 58.425 58.200 0.034 0.000 1.021 60 S CB 0.746 63.956 63.200 0.017 0.000 0.887 60 S HN 0.837 nan 8.310 nan 0.000 0.542 61 Q N 2.595 122.411 119.800 0.027 0.000 1.956 61 Q HA -0.073 4.267 4.340 0.000 0.000 0.208 61 Q C -0.580 175.440 176.000 0.033 0.000 0.998 61 Q CA 2.791 58.610 55.803 0.028 0.000 0.855 61 Q CB -1.676 27.066 28.738 0.007 0.000 0.928 61 Q HN 0.732 nan 8.270 nan 0.000 0.418 62 P HA -0.178 nan 4.420 nan 0.000 0.216 62 P C 1.263 178.606 177.300 0.071 0.000 1.154 62 P CA 2.206 65.313 63.100 0.012 0.000 0.865 62 P CB -0.531 31.148 31.700 -0.035 0.000 0.789 63 G N 0.340 109.185 108.800 0.076 0.000 2.442 63 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 63 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 63 G C 1.601 176.626 174.900 0.207 0.000 1.141 63 G CA 0.753 45.943 45.100 0.150 0.000 0.763 63 G HN 0.307 nan 8.290 nan 0.000 0.554 64 L N 1.045 122.359 121.223 0.152 0.000 2.056 64 L HA 0.244 4.584 4.340 0.000 0.000 0.207 64 L C 3.016 179.971 176.870 0.142 0.000 1.078 64 L CA 2.130 57.071 54.840 0.169 0.000 0.749 64 L CB -0.533 41.610 42.059 0.140 0.000 0.901 64 L HN 0.195 nan 8.230 nan 0.000 0.433 65 A N -0.587 122.292 122.820 0.099 0.000 1.902 65 A HA -0.244 4.076 4.320 0.000 0.000 0.217 65 A C 2.243 179.880 177.584 0.088 0.000 1.181 65 A CA 1.717 53.786 52.037 0.054 0.000 0.623 65 A CB -1.232 17.791 19.000 0.038 0.000 0.818 65 A HN 0.576 nan 8.150 nan 0.000 0.443 66 F N 0.927 120.877 119.950 0.000 0.000 2.091 66 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 66 F C 1.850 177.694 175.800 0.073 0.000 1.103 66 F CA 1.815 59.801 58.000 -0.022 0.000 1.228 66 F CB -0.610 38.336 39.000 -0.090 0.000 0.984 66 F HN 0.153 nan 8.300 nan 0.000 0.477 67 L N -0.224 120.966 121.223 -0.055 0.000 2.083 67 L HA -0.224 4.116 4.340 0.000 0.000 0.209 67 L C 2.553 179.527 176.870 0.172 0.000 1.083 67 L CA 1.586 56.489 54.840 0.105 0.000 0.752 67 L CB -0.665 41.608 42.059 0.356 0.000 0.899 67 L HN 0.110 nan 8.230 nan 0.000 0.433 68 K N -0.965 119.433 120.400 -0.005 0.000 2.031 68 K HA -0.162 4.158 4.320 0.000 0.000 0.205 68 K C 2.297 178.831 176.600 -0.110 0.000 1.049 68 K CA 1.390 57.539 56.287 -0.231 0.000 0.939 68 K CB -0.332 31.917 32.500 -0.419 0.000 0.717 68 K HN 0.288 nan 8.250 nan 0.000 0.438 69 c N 0.700 119.257 118.600 -0.071 0.000 2.413 69 c HA -0.140 4.430 4.570 0.000 0.000 0.276 69 c C 2.746 176.822 174.090 -0.023 0.000 1.248 69 c CA 1.169 57.498 56.329 0.001 0.000 1.742 69 c CB -0.882 41.653 42.510 0.042 0.000 2.017 69 c HN 0.566 nan 8.230 nan 0.000 0.481 70 A N -0.578 122.095 122.820 -0.244 0.000 1.883 70 A HA -0.047 4.273 4.320 0.000 0.000 0.217 70 A C 1.506 178.715 177.584 -0.625 0.000 1.186 70 A CA 2.008 53.689 52.037 -0.593 0.000 0.624 70 A CB -0.615 17.698 19.000 -1.145 0.000 0.822 70 A HN 0.665 nan 8.150 nan 0.000 0.444 71 F N -1.763 118.269 119.950 0.136 0.000 2.746 71 F HA 0.606 5.133 4.527 0.000 0.000 0.320 71 F C 0.766 176.746 175.800 0.300 0.000 1.097 71 F CA -0.289 57.840 58.000 0.214 0.000 1.195 71 F CB 0.047 39.157 39.000 0.184 0.000 1.056 71 F HN 0.210 nan 8.300 nan 0.000 0.562 72 A N 0.578 123.601 122.820 0.338 0.000 2.320 72 A HA 0.764 5.084 4.320 0.000 0.000 0.334 72 A C -2.489 175.211 177.584 0.194 0.000 1.147 72 A CA -1.918 50.210 52.037 0.153 0.000 0.820 72 A CB 0.425 19.306 19.000 -0.199 0.000 1.218 72 A HN -0.108 nan 8.150 nan 0.000 0.482 73 P HA 0.038 nan 4.420 nan 0.000 0.269 73 P C -2.116 175.023 177.300 -0.268 0.000 1.205 73 P CA -0.449 62.599 63.100 -0.087 0.000 0.780 73 P CB 0.152 31.834 31.700 -0.030 0.000 0.858 74 P HA -0.001 nan 4.420 nan 0.000 0.253 74 P C -0.202 176.870 177.300 -0.380 0.000 1.459 74 P CA 0.593 63.234 63.100 -0.764 0.000 0.908 74 P CB 0.136 30.988 31.700 -1.414 0.000 1.470 75 D N -1.690 118.570 120.400 -0.233 0.000 2.531 75 D HA 0.007 4.647 4.640 0.000 0.000 0.263 75 D C 1.507 177.713 176.300 -0.156 0.000 1.057 75 D CA 0.172 54.064 54.000 -0.179 0.000 0.909 75 D CB -0.870 39.818 40.800 -0.188 0.000 1.236 75 D HN 0.025 nan 8.370 nan 0.000 0.494 76 F N 1.671 121.499 119.950 -0.204 0.000 2.259 76 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 76 F C 1.277 176.956 175.800 -0.202 0.000 1.088 76 F CA 0.521 58.410 58.000 -0.185 0.000 1.358 76 F CB -0.308 38.571 39.000 -0.203 0.000 1.040 76 F HN -0.077 nan 8.300 nan 0.000 0.505 77 N N 0.356 119.047 118.700 -0.016 0.000 2.719 77 N HA 0.016 4.756 4.740 0.000 0.000 0.243 77 N C 0.367 175.823 175.510 -0.090 0.000 1.104 77 N CA -0.001 53.000 53.050 -0.082 0.000 0.981 77 N CB 0.366 38.800 38.487 -0.090 0.000 1.290 77 N HN 0.032 nan 8.380 nan 0.000 0.513 78 T N 0.432 114.935 114.554 -0.085 0.000 3.043 78 T HA -0.057 4.293 4.350 0.000 0.000 0.263 78 T C 0.124 174.787 174.700 -0.062 0.000 1.094 78 T CA 0.679 62.731 62.100 -0.080 0.000 1.127 78 T CB 0.017 68.836 68.868 -0.082 0.000 0.905 78 T HN 0.405 nan 8.240 nan 0.000 0.490 79 D N 1.575 121.941 120.400 -0.057 0.000 2.467 79 D HA 0.269 4.909 4.640 0.000 0.000 0.220 79 D C -2.129 174.154 176.300 -0.029 0.000 1.103 79 D CA -2.588 51.387 54.000 -0.042 0.000 0.886 79 D CB 1.495 42.271 40.800 -0.041 0.000 1.025 79 D HN -0.025 nan 8.370 nan 0.000 0.514 80 P HA 0.095 nan 4.420 nan 0.000 0.249 80 P C 0.110 177.429 177.300 0.032 0.000 1.227 80 P CA 0.308 63.417 63.100 0.016 0.000 0.753 80 P CB -0.208 31.504 31.700 0.020 0.000 0.966 81 G N 1.221 110.029 108.800 0.014 0.000 3.176 81 G HA2 -0.315 3.645 3.960 0.000 0.000 0.405 81 G HA3 -0.315 3.645 3.960 0.000 0.000 0.405 81 G C 0.584 175.490 174.900 0.010 0.000 0.496 81 G CA -0.465 44.647 45.100 0.020 0.000 1.094 81 G HN 0.222 nan 8.290 nan 0.000 0.527 82 K N 1.324 121.690 120.400 -0.056 0.000 2.641 82 K HA 0.071 4.391 4.320 0.000 0.000 0.195 82 K C 1.865 178.440 176.600 -0.041 0.000 1.041 82 K CA 1.497 57.691 56.287 -0.156 0.000 0.937 82 K CB -0.470 31.860 32.500 -0.284 0.000 0.779 82 K HN 1.892 nan 8.250 nan 0.000 0.492 83 G N 0.405 109.213 108.800 0.013 0.000 2.378 83 G HA2 -0.181 3.779 3.960 0.000 0.000 0.198 83 G HA3 -0.181 3.779 3.960 0.000 0.000 0.198 83 G C -0.844 173.964 174.900 -0.153 0.000 1.223 83 G CA -0.770 44.330 45.100 -0.001 0.000 1.088 83 G HN 0.098 nan 8.290 nan 0.000 0.530 84 I N 2.803 123.192 120.570 -0.303 0.000 2.315 84 I HA 0.307 4.477 4.170 0.000 0.000 0.291 84 I C -1.537 174.238 176.117 -0.569 0.000 1.006 84 I CA -1.868 58.998 61.300 -0.723 0.000 1.265 84 I CB 2.035 39.510 38.000 -0.874 0.000 1.387 84 I HN 0.289 nan 8.210 nan 0.000 0.475 85 P HA 0.030 nan 4.420 nan 0.000 0.246 85 P C -0.831 176.279 177.300 -0.318 0.000 1.686 85 P CA -0.092 62.783 63.100 -0.374 0.000 0.867 85 P CB -0.456 31.082 31.700 -0.271 0.000 1.733 86 D N -0.945 119.267 120.400 -0.314 0.000 2.539 86 D HA 0.139 4.779 4.640 0.000 0.000 0.276 86 D C 1.457 177.714 176.300 -0.072 0.000 1.206 86 D CA -0.873 53.022 54.000 -0.175 0.000 1.081 86 D CB 0.790 41.501 40.800 -0.148 0.000 1.142 86 D HN -0.209 nan 8.370 nan 0.000 0.595 87 R N -1.204 119.290 120.500 -0.011 0.000 2.170 87 R HA -0.100 4.240 4.340 0.000 0.000 0.242 87 R C 0.562 176.891 176.300 0.049 0.000 1.145 87 R CA 0.319 56.431 56.100 0.019 0.000 0.984 87 R CB -0.792 29.534 30.300 0.044 0.000 0.869 87 R HN 0.447 nan 8.270 nan 0.000 0.455 88 F N 2.176 122.090 119.950 -0.060 0.000 2.543 88 F HA -0.029 4.498 4.527 0.000 0.000 0.375 88 F C 0.602 176.393 175.800 -0.015 0.000 1.075 88 F CA 0.273 58.259 58.000 -0.023 0.000 1.225 88 F CB 0.489 39.471 39.000 -0.030 0.000 1.099 88 F HN -0.082 nan 8.300 nan 0.000 0.561 89 E N 3.997 123.672 120.200 -0.874 0.000 2.812 89 E HA 0.199 4.549 4.350 0.000 0.000 0.211 89 E C 0.745 176.867 176.600 -0.797 0.000 0.986 89 E CA -0.370 55.610 56.400 -0.701 0.000 1.119 89 E CB 0.523 30.039 29.700 -0.306 0.000 1.046 89 E HN 0.818 nan 8.360 nan 0.000 0.474 90 G N 1.287 109.160 108.800 -1.545 0.000 2.588 90 G HA2 0.116 4.076 3.960 0.000 0.000 0.278 90 G HA3 0.116 4.076 3.960 0.000 0.000 0.278 90 G C -0.151 174.643 174.900 -0.177 0.000 1.307 90 G CA -0.440 44.340 45.100 -0.534 0.000 1.016 90 G HN -0.017 nan 8.290 nan 0.000 0.503 91 K N -0.806 119.607 120.400 0.021 0.000 2.368 91 K HA 0.403 4.723 4.320 0.000 0.000 0.282 91 K C 0.041 176.669 176.600 0.047 0.000 1.035 91 K CA -0.196 56.083 56.287 -0.014 0.000 0.973 91 K CB 0.700 33.151 32.500 -0.082 0.000 0.957 91 K HN 0.567 nan 8.250 nan 0.000 0.474 92 V N 0.421 120.310 119.914 -0.042 0.000 3.182 92 V HA 0.726 4.846 4.120 0.000 0.000 0.308 92 V C -1.379 174.565 176.094 -0.250 0.000 1.240 92 V CA -0.993 61.301 62.300 -0.010 0.000 1.063 92 V CB 2.129 34.065 31.823 0.189 0.000 1.076 92 V HN 0.384 nan 8.190 nan 0.000 0.446 93 V N 1.912 121.768 119.914 -0.096 0.000 2.577 93 V HA 0.752 4.872 4.120 0.000 0.000 0.303 93 V C -0.047 176.074 176.094 0.045 0.000 1.042 93 V CA 0.219 62.452 62.300 -0.112 0.000 0.872 93 V CB 2.071 33.899 31.823 0.010 0.000 0.998 93 V HN 1.298 nan 8.190 nan 0.000 0.423 94 S N 5.266 120.992 115.700 0.043 0.000 2.501 94 S HA 0.852 5.322 4.470 0.000 0.000 0.301 94 S C -0.641 174.020 174.600 0.102 0.000 1.096 94 S CA -0.885 57.379 58.200 0.107 0.000 1.063 94 S CB 2.076 65.376 63.200 0.166 0.000 1.042 94 S HN 0.748 nan 8.310 nan 0.000 0.494 95 R N 0.952 121.501 120.500 0.082 0.000 2.628 95 R HA 0.418 4.758 4.340 0.000 0.000 0.288 95 R C -1.314 175.008 176.300 0.037 0.000 0.980 95 R CA -0.535 55.611 56.100 0.076 0.000 0.891 95 R CB 1.459 31.855 30.300 0.160 0.000 1.188 95 R HN 0.768 nan 8.270 nan 0.000 0.450 96 K N 3.598 124.017 120.400 0.032 0.000 2.357 96 K HA 0.152 4.472 4.320 0.000 0.000 0.251 96 K C -1.114 175.494 176.600 0.014 0.000 1.069 96 K CA -0.544 55.769 56.287 0.042 0.000 0.994 96 K CB 0.632 33.162 32.500 0.051 0.000 1.411 96 K HN 0.536 nan 8.250 nan 0.000 0.450 97 D N 2.598 122.948 120.400 -0.083 0.000 2.348 97 D HA 0.134 4.774 4.640 0.000 0.000 0.253 97 D C -0.616 175.623 176.300 -0.101 0.000 1.161 97 D CA 0.042 53.895 54.000 -0.246 0.000 0.876 97 D CB 1.570 41.929 40.800 -0.735 0.000 1.160 97 D HN 0.129 nan 8.370 nan 0.000 0.459 98 V N 3.758 123.792 119.914 0.200 0.000 2.524 98 V HA 0.237 4.357 4.120 0.000 0.000 0.297 98 V C -0.466 175.929 176.094 0.502 0.000 1.035 98 V CA -0.949 61.610 62.300 0.432 0.000 0.867 98 V CB 1.898 33.868 31.823 0.245 0.000 1.004 98 V HN 0.290 nan 8.190 nan 0.000 0.426 99 L N 4.239 125.817 121.223 0.592 0.000 2.296 99 L HA 0.644 4.984 4.340 0.000 0.000 0.286 99 L C -0.279 176.754 176.870 0.271 0.000 1.023 99 L CA 0.212 55.254 54.840 0.336 0.000 0.812 99 L CB 1.482 43.623 42.059 0.138 0.000 1.223 99 L HN 0.665 nan 8.230 nan 0.000 0.421 100 N N 4.792 123.609 118.700 0.195 0.000 2.564 100 N HA 0.269 5.009 4.740 0.000 0.000 0.248 100 N C -1.635 173.953 175.510 0.130 0.000 0.986 100 N CA -0.211 52.936 53.050 0.161 0.000 0.921 100 N CB 1.184 39.738 38.487 0.112 0.000 1.136 100 N HN 0.817 nan 8.380 nan 0.000 0.509 101 Q N 1.858 121.741 119.800 0.138 0.000 2.337 101 Q HA 0.333 4.673 4.340 0.000 0.000 0.270 101 Q C -0.969 175.085 176.000 0.090 0.000 1.043 101 Q CA -0.669 55.200 55.803 0.109 0.000 0.794 101 Q CB 1.072 29.890 28.738 0.134 0.000 1.281 101 Q HN 0.409 nan 8.270 nan 0.000 0.446 102 S N 4.986 120.725 115.700 0.064 0.000 3.869 102 S HA 0.233 4.703 4.470 0.000 0.000 0.241 102 S C 0.216 174.827 174.600 0.018 0.000 1.363 102 S CA -0.505 57.727 58.200 0.054 0.000 0.894 102 S CB -0.555 62.674 63.200 0.048 0.000 1.519 102 S HN 0.651 nan 8.310 nan 0.000 0.470 103 I N 1.781 122.343 120.570 -0.013 0.000 2.720 103 I HA 0.327 4.497 4.170 0.000 0.000 0.287 103 I C 0.170 176.188 176.117 -0.166 0.000 1.090 103 I CA 0.202 61.420 61.300 -0.137 0.000 1.384 103 I CB 1.217 39.054 38.000 -0.271 0.000 1.420 103 I HN 0.422 nan 8.210 nan 0.000 0.575 104 S N 6.546 122.111 115.700 -0.225 0.000 2.664 104 S HA 0.451 4.921 4.470 0.000 0.000 0.262 104 S C -0.726 173.757 174.600 -0.195 0.000 1.229 104 S CA -0.632 57.494 58.200 -0.124 0.000 1.151 104 S CB -0.037 63.141 63.200 -0.035 0.000 1.054 104 S HN 0.421 nan 8.310 nan 0.000 0.483 105 F N 3.830 123.788 119.950 0.014 0.000 2.590 105 F HA 0.089 4.616 4.527 0.000 0.000 0.389 105 F C 1.813 177.586 175.800 -0.045 0.000 1.049 105 F CA 0.269 58.254 58.000 -0.025 0.000 1.199 105 F CB 0.298 39.247 39.000 -0.086 0.000 1.058 105 F HN 0.495 nan 8.300 nan 0.000 0.556 106 T N 2.078 116.685 114.554 0.090 0.000 2.916 106 T HA 0.518 4.868 4.350 0.000 0.000 0.303 106 T C 0.458 175.186 174.700 0.045 0.000 1.025 106 T CA -0.869 61.259 62.100 0.046 0.000 1.142 106 T CB 0.872 69.755 68.868 0.027 0.000 0.947 106 T HN 0.798 nan 8.240 nan 0.000 0.544 107 A N 2.901 125.732 122.820 0.018 0.000 2.521 107 A HA 0.485 4.805 4.320 0.000 0.000 0.237 107 A C 1.926 179.512 177.584 0.004 0.000 1.087 107 A CA 0.127 52.166 52.037 0.002 0.000 0.777 107 A CB -1.318 17.680 19.000 -0.004 0.000 1.035 107 A HN 2.414 nan 8.150 nan 0.000 0.510 108 G N -0.821 107.975 108.800 -0.006 0.000 2.243 108 G HA2 -0.290 3.670 3.960 0.000 0.000 0.276 108 G HA3 -0.290 3.670 3.960 0.000 0.000 0.276 108 G C 0.233 175.136 174.900 0.005 0.000 0.997 108 G CA 1.412 46.510 45.100 -0.003 0.000 0.693 108 G HN 1.651 nan 8.290 nan 0.000 0.529 109 Q N -0.665 119.144 119.800 0.015 0.000 2.416 109 Q HA 0.629 4.969 4.340 0.000 0.000 0.281 109 Q C -1.843 174.184 176.000 0.045 0.000 1.067 109 Q CA -1.214 54.606 55.803 0.029 0.000 0.809 109 Q CB 1.684 30.441 28.738 0.031 0.000 1.418 109 Q HN 0.072 nan 8.270 nan 0.000 0.411 110 D N 1.599 122.036 120.400 0.061 0.000 2.264 110 D HA 0.417 5.057 4.640 0.000 0.000 0.249 110 D C -0.701 175.702 176.300 0.171 0.000 1.070 110 D CA 0.049 54.094 54.000 0.075 0.000 0.912 110 D CB 1.650 42.492 40.800 0.069 0.000 1.193 110 D HN 0.443 nan 8.370 nan 0.000 0.427 111 T N 1.449 116.088 114.554 0.141 0.000 2.824 111 T HA 0.454 4.804 4.350 0.000 0.000 0.282 111 T C -0.566 174.260 174.700 0.209 0.000 0.993 111 T CA -0.514 61.738 62.100 0.253 0.000 0.967 111 T CB 0.453 69.524 68.868 0.338 0.000 0.960 111 T HN 0.046 nan 8.240 nan 0.000 0.441 112 F N 2.520 122.547 119.950 0.129 0.000 2.436 112 F HA 0.584 5.111 4.527 0.000 0.000 0.340 112 F C 0.232 176.207 175.800 0.291 0.000 1.113 112 F CA -1.376 56.739 58.000 0.193 0.000 1.022 112 F CB 1.057 40.214 39.000 0.263 0.000 1.128 112 F HN 0.327 nan 8.300 nan 0.000 0.466 113 I N 5.303 126.036 120.570 0.272 0.000 2.389 113 I HA 0.328 4.498 4.170 0.000 0.000 0.288 113 I C -0.886 175.313 176.117 0.137 0.000 0.999 113 I CA -0.588 60.859 61.300 0.247 0.000 1.129 113 I CB 1.494 39.529 38.000 0.059 0.000 1.288 113 I HN 0.329 nan 8.210 nan 0.000 0.444 114 L N 7.057 128.396 121.223 0.192 0.000 2.282 114 L HA 0.477 4.817 4.340 0.000 0.000 0.288 114 L C -0.594 176.352 176.870 0.127 0.000 1.033 114 L CA -0.726 54.137 54.840 0.038 0.000 0.807 114 L CB 1.673 43.667 42.059 -0.108 0.000 1.209 114 L HN 0.459 nan 8.230 nan 0.000 0.423 115 I N 3.496 124.066 120.570 0.000 0.000 2.337 115 I HA 0.456 4.626 4.170 0.000 0.000 0.285 115 I C 0.298 176.358 176.117 -0.096 0.000 1.041 115 I CA 0.328 61.629 61.300 0.002 0.000 1.199 115 I CB 1.353 39.295 38.000 -0.097 0.000 1.370 115 I HN 0.621 nan 8.210 nan 0.000 0.470 116 A N 8.265 131.030 122.820 -0.093 0.000 2.384 116 A HA 0.833 5.153 4.320 0.000 0.000 0.312 116 A C -2.311 174.998 177.584 -0.459 0.000 1.113 116 A CA -1.549 50.263 52.037 -0.375 0.000 0.779 116 A CB 1.020 19.673 19.000 -0.578 0.000 1.307 116 A HN 0.482 nan 8.150 nan 0.000 0.436 117 P HA 0.013 nan 4.420 nan 0.000 0.277 117 P C 0.014 177.222 177.300 -0.153 0.000 1.617 117 P CA 0.519 63.229 63.100 -0.649 0.000 0.829 117 P CB -1.155 30.146 31.700 -0.665 0.000 1.774 118 T N -1.973 112.521 114.554 -0.100 0.000 2.781 118 T HA 0.415 4.765 4.350 0.000 0.000 0.305 118 T C -2.759 172.065 174.700 0.206 0.000 1.001 118 T CA -2.930 59.219 62.100 0.082 0.000 0.950 118 T CB 0.367 69.381 68.868 0.243 0.000 0.955 118 T HN -0.077 nan 8.240 nan 0.000 0.471 119 P HA 0.206 nan 4.420 nan 0.000 0.263 119 P C 1.331 178.639 177.300 0.013 0.000 1.175 119 P CA 1.300 64.362 63.100 -0.062 0.000 0.761 119 P CB 0.178 31.606 31.700 -0.453 0.000 0.794 120 G N 1.218 110.192 108.800 0.289 0.000 2.383 120 G HA2 -0.238 3.722 3.960 0.000 0.000 0.229 120 G HA3 -0.238 3.722 3.960 0.000 0.000 0.229 120 G C -0.022 175.218 174.900 0.568 0.000 1.089 120 G CA 0.078 45.449 45.100 0.452 0.000 0.640 120 G HN 0.561 nan 8.290 nan 0.000 0.510 121 V N 1.979 122.133 119.914 0.401 0.000 2.364 121 V HA 0.670 4.790 4.120 0.000 0.000 0.272 121 V C 1.596 177.696 176.094 0.009 0.000 1.036 121 V CA 0.437 62.809 62.300 0.120 0.000 0.880 121 V CB 0.710 32.516 31.823 -0.029 0.000 0.991 121 V HN 0.914 nan 8.190 nan 0.000 0.460 122 A N 5.339 127.855 122.820 -0.506 0.000 1.841 122 A HA -0.007 4.313 4.320 0.000 0.000 0.216 122 A C 0.788 178.322 177.584 -0.083 0.000 1.199 122 A CA 2.204 53.716 52.037 -0.875 0.000 0.621 122 A CB -0.274 18.274 19.000 -0.753 0.000 0.835 122 A HN 1.139 nan 8.150 nan 0.000 0.445 123 Y N -6.411 113.762 120.300 -0.210 0.000 2.744 123 Y HA 0.644 5.194 4.550 0.000 0.000 0.330 123 Y C -1.524 174.345 175.900 -0.052 0.000 1.263 123 Y CA -2.371 55.726 58.100 -0.006 0.000 1.065 123 Y CB 0.315 38.769 38.460 -0.011 0.000 1.306 123 Y HN 0.133 nan 8.280 nan 0.000 0.459 124 W N 1.296 122.718 121.300 0.203 0.000 2.844 124 W HA 0.763 5.423 4.660 -0.000 0.000 0.340 124 W C -0.633 176.132 176.519 0.411 0.000 1.093 124 W CA -0.407 57.042 57.345 0.173 0.000 1.212 124 W CB 2.279 31.826 29.460 0.145 0.000 1.422 124 W HN 0.804 nan 8.180 nan 0.000 0.515 125 S N 0.933 117.007 115.700 0.625 0.000 2.685 125 S HA 0.983 5.453 4.470 0.000 0.000 0.282 125 S C -1.017 173.745 174.600 0.270 0.000 1.159 125 S CA -0.613 57.939 58.200 0.586 0.000 0.833 125 S CB 2.096 65.553 63.200 0.428 0.000 1.151 125 S HN 1.327 nan 8.310 nan 0.000 0.485 126 A N 0.773 123.605 122.820 0.022 0.000 2.594 126 A HA 0.757 5.077 4.320 0.000 0.000 0.296 126 A C -0.653 176.870 177.584 -0.101 0.000 1.056 126 A CA -0.396 51.437 52.037 -0.340 0.000 0.693 126 A CB 0.891 19.132 19.000 -1.264 0.000 1.278 126 A HN 1.887 nan 8.150 nan 0.000 0.408 127 S N 0.029 115.673 115.700 -0.093 0.000 2.537 127 S HA 0.893 5.363 4.470 0.000 0.000 0.301 127 S C -0.173 174.403 174.600 -0.039 0.000 1.092 127 S CA -0.144 58.063 58.200 0.011 0.000 1.048 127 S CB 1.416 64.631 63.200 0.024 0.000 1.053 127 S HN 2.181 nan 8.310 nan 0.000 0.501 128 V N -2.625 117.302 119.914 0.022 0.000 3.049 128 V HA 0.731 4.851 4.120 0.000 0.000 0.309 128 V C -3.121 172.985 176.094 0.020 0.000 1.148 128 V CA -2.867 59.423 62.300 -0.018 0.000 0.990 128 V CB 1.463 33.236 31.823 -0.082 0.000 1.039 128 V HN 0.748 nan 8.190 nan 0.000 0.430 129 P HA 0.091 nan 4.420 nan 0.000 0.261 129 P C 0.272 177.587 177.300 0.025 0.000 1.173 129 P CA 0.849 63.958 63.100 0.015 0.000 0.760 129 P CB 0.299 32.005 31.700 0.011 0.000 0.783 130 A N 3.469 126.302 122.820 0.022 0.000 2.591 130 A HA 0.306 4.626 4.320 0.000 0.000 0.244 130 A C 1.588 179.182 177.584 0.018 0.000 1.031 130 A CA 0.901 52.948 52.037 0.017 0.000 0.767 130 A CB -1.460 17.544 19.000 0.007 0.000 0.942 130 A HN 0.964 nan 8.150 nan 0.000 0.514 131 G N 1.654 110.458 108.800 0.008 0.000 2.141 131 G HA2 -0.065 3.895 3.960 0.000 0.000 0.242 131 G HA3 -0.065 3.895 3.960 0.000 0.000 0.242 131 G C 0.461 175.381 174.900 0.033 0.000 0.982 131 G CA 1.079 46.186 45.100 0.012 0.000 0.662 131 G HN 2.441 nan 8.290 nan 0.000 0.527 132 T N -2.390 112.173 114.554 0.015 0.000 2.858 132 T HA 0.843 5.193 4.350 0.000 0.000 0.285 132 T C -0.459 174.202 174.700 -0.064 0.000 1.052 132 T CA -1.000 61.144 62.100 0.073 0.000 1.009 132 T CB 2.421 71.335 68.868 0.077 0.000 1.241 132 T HN 0.461 nan 8.240 nan 0.000 0.542 133 F N 0.075 120.043 119.950 0.031 0.000 2.598 133 F HA 0.658 5.185 4.527 -0.000 0.000 0.327 133 F C -2.276 173.356 175.800 -0.279 0.000 1.057 133 F CA -2.483 55.421 58.000 -0.159 0.000 0.957 133 F CB 1.120 40.145 39.000 0.042 0.000 1.278 133 F HN 0.391 nan 8.300 nan 0.000 0.484 134 P HA 0.072 nan 4.420 nan 0.000 0.268 134 P C -0.515 176.820 177.300 0.059 0.000 1.189 134 P CA 0.395 63.364 63.100 -0.218 0.000 0.771 134 P CB 0.388 31.897 31.700 -0.319 0.000 0.822 135 T N -3.341 111.251 114.554 0.063 0.000 2.778 135 T HA 0.305 4.655 4.350 0.000 0.000 0.293 135 T C 1.159 175.937 174.700 0.129 0.000 1.144 135 T CA -0.039 62.126 62.100 0.109 0.000 1.010 135 T CB 0.727 69.630 68.868 0.057 0.000 1.325 135 T HN 0.228 nan 8.240 nan 0.000 0.515 136 S N 0.209 115.967 115.700 0.097 0.000 2.441 136 S HA -0.135 4.335 4.470 0.000 0.000 0.242 136 S C 2.101 176.743 174.600 0.070 0.000 1.018 136 S CA 0.998 59.248 58.200 0.082 0.000 0.988 136 S CB -1.078 62.148 63.200 0.042 0.000 0.778 136 S HN 1.144 nan 8.310 nan 0.000 0.498 137 A N 1.530 124.378 122.820 0.047 0.000 2.123 137 A HA 0.258 4.578 4.320 0.000 0.000 0.214 137 A C 1.385 178.969 177.584 -0.000 0.000 1.152 137 A CA 0.766 52.816 52.037 0.021 0.000 0.728 137 A CB -0.657 18.347 19.000 0.006 0.000 0.814 137 A HN 0.661 nan 8.150 nan 0.000 0.464 138 T N -2.406 112.141 114.554 -0.011 0.000 2.928 138 T HA 0.586 4.936 4.350 0.000 0.000 0.284 138 T C -0.331 174.330 174.700 -0.066 0.000 1.008 138 T CA -0.403 61.632 62.100 -0.108 0.000 1.057 138 T CB 1.625 70.337 68.868 -0.260 0.000 1.018 138 T HN -0.030 nan 8.240 nan 0.000 0.493 139 T N 1.877 116.344 114.554 -0.145 0.000 2.921 139 T HA 0.519 4.869 4.350 0.000 0.000 0.297 139 T C -1.128 173.501 174.700 -0.117 0.000 1.013 139 T CA -0.467 61.627 62.100 -0.011 0.000 0.990 139 T CB 0.666 69.565 68.868 0.050 0.000 1.023 139 T HN 0.512 nan 8.240 nan 0.000 0.447 140 F N 2.615 122.644 119.950 0.132 0.000 2.408 140 F HA 0.449 4.976 4.527 0.000 0.000 0.344 140 F C 0.988 176.994 175.800 0.344 0.000 1.112 140 F CA -0.563 57.568 58.000 0.218 0.000 1.096 140 F CB 0.983 40.146 39.000 0.271 0.000 1.129 140 F HN 0.466 nan 8.300 nan 0.000 0.486 141 N N 4.303 123.203 118.700 0.333 0.000 2.370 141 N HA 0.455 5.195 4.740 0.000 0.000 0.303 141 N C -2.794 172.605 175.510 -0.186 0.000 1.103 141 N CA -1.715 51.391 53.050 0.093 0.000 0.848 141 N CB 1.927 40.403 38.487 -0.019 0.000 1.235 141 N HN 0.263 nan 8.380 nan 0.000 0.496 142 P HA 0.220 nan 4.420 nan 0.000 0.284 142 P C -1.125 175.735 177.300 -0.734 0.000 1.258 142 P CA -0.360 62.084 63.100 -1.092 0.000 0.824 142 P CB 1.556 32.347 31.700 -1.516 0.000 1.038 143 V N 3.036 122.443 119.914 -0.845 0.000 2.376 143 V HA 0.236 4.356 4.120 0.000 0.000 0.287 143 V C 0.039 175.793 176.094 -0.567 0.000 1.015 143 V CA -0.593 61.281 62.300 -0.711 0.000 0.834 143 V CB 0.870 32.032 31.823 -1.102 0.000 1.001 143 V HN 0.518 nan 8.190 nan 0.000 0.428 144 N N 3.081 121.575 118.700 -0.343 0.000 2.493 144 N HA 0.497 5.237 4.740 0.000 0.000 0.275 144 N C -0.726 174.748 175.510 -0.060 0.000 1.186 144 N CA -0.469 52.490 53.050 -0.152 0.000 0.978 144 N CB 0.509 38.990 38.487 -0.010 0.000 1.184 144 N HN 0.534 nan 8.380 nan 0.000 0.487 145 Y N 0.423 120.797 120.300 0.124 0.000 2.301 145 Y HA 0.233 4.783 4.550 0.000 0.000 0.328 145 Y C -1.513 174.478 175.900 0.151 0.000 1.242 145 Y CA -1.486 56.705 58.100 0.152 0.000 1.323 145 Y CB 0.446 39.020 38.460 0.191 0.000 1.266 145 Y HN 0.411 nan 8.280 nan 0.000 0.527 146 P HA 0.042 nan 4.420 nan 0.000 0.269 146 P C 0.419 177.840 177.300 0.201 0.000 1.209 146 P CA 0.911 64.130 63.100 0.199 0.000 0.776 146 P CB 0.861 32.653 31.700 0.152 0.000 0.876 147 G N 1.793 110.695 108.800 0.169 0.000 2.141 147 G HA2 -0.341 3.619 3.960 0.000 0.000 0.242 147 G HA3 -0.341 3.619 3.960 0.000 0.000 0.242 147 G C 0.470 175.469 174.900 0.164 0.000 0.982 147 G CA 0.178 45.358 45.100 0.133 0.000 0.662 147 G HN 0.507 nan 8.290 nan 0.000 0.527 148 F N 2.257 122.281 119.950 0.125 0.000 2.087 148 F HA -0.205 4.322 4.527 0.000 0.000 0.299 148 F C 2.928 178.823 175.800 0.158 0.000 1.100 148 F CA 3.404 61.528 58.000 0.207 0.000 1.226 148 F CB -0.293 38.811 39.000 0.173 0.000 0.983 148 F HN 0.357 nan 8.300 nan 0.000 0.479 149 T N -2.816 111.991 114.554 0.422 0.000 2.833 149 T HA -0.165 4.185 4.350 0.000 0.000 0.269 149 T C 1.921 176.647 174.700 0.044 0.000 1.054 149 T CA 1.421 63.677 62.100 0.260 0.000 1.135 149 T CB -0.855 68.127 68.868 0.190 0.000 0.869 149 T HN 0.268 nan 8.240 nan 0.000 0.466 150 S N 0.664 116.356 115.700 -0.013 0.000 2.515 150 S HA 0.256 4.726 4.470 0.000 0.000 0.231 150 S C 1.777 176.231 174.600 -0.242 0.000 0.987 150 S CA 0.629 58.776 58.200 -0.089 0.000 0.936 150 S CB -0.277 62.892 63.200 -0.052 0.000 0.766 150 S HN 0.484 nan 8.310 nan 0.000 0.528 151 M N -1.056 118.276 119.600 -0.446 0.000 2.669 151 M HA 0.300 4.780 4.480 0.000 0.000 0.248 151 M C 0.011 175.642 176.300 -1.115 0.000 1.382 151 M CA 0.756 55.509 55.300 -0.912 0.000 1.158 151 M CB 0.353 32.138 32.600 -1.359 0.000 1.371 151 M HN 0.245 nan 8.290 nan 0.000 0.540 152 F N 1.113 120.843 119.950 -0.367 0.000 2.772 152 F HA 0.475 5.002 4.527 -0.000 0.000 0.302 152 F C 1.317 177.071 175.800 -0.077 0.000 1.136 152 F CA -0.222 57.592 58.000 -0.310 0.000 1.322 152 F CB -0.276 38.349 39.000 -0.625 0.000 0.967 152 F HN 0.267 nan 8.300 nan 0.000 0.513 153 G N 1.320 110.140 108.800 0.032 0.000 2.682 153 G HA2 -0.318 3.642 3.960 0.000 0.000 0.256 153 G HA3 -0.318 3.642 3.960 0.000 0.000 0.256 153 G C 0.804 175.808 174.900 0.174 0.000 1.333 153 G CA 0.319 45.471 45.100 0.086 0.000 0.904 153 G HN 0.390 nan 8.290 nan 0.000 0.569 154 T N -2.682 111.946 114.554 0.123 0.000 3.054 154 T HA 0.497 4.847 4.350 0.000 0.000 0.255 154 T C 0.941 175.703 174.700 0.103 0.000 1.035 154 T CA 1.375 63.544 62.100 0.116 0.000 0.941 154 T CB 0.226 69.138 68.868 0.074 0.000 1.026 154 T HN 1.875 nan 8.240 nan 0.000 0.533 155 T N -0.525 114.093 114.554 0.106 0.000 2.893 155 T HA 0.464 4.814 4.350 0.000 0.000 0.293 155 T C 1.177 175.942 174.700 0.108 0.000 1.027 155 T CA 0.024 62.178 62.100 0.089 0.000 0.988 155 T CB 1.965 70.872 68.868 0.064 0.000 1.043 155 T HN 0.030 nan 8.240 nan 0.000 0.461 156 S N 1.486 117.247 115.700 0.101 0.000 2.520 156 S HA -0.095 4.375 4.470 0.000 0.000 0.249 156 S C 1.342 176.001 174.600 0.098 0.000 0.983 156 S CA 1.227 59.493 58.200 0.110 0.000 0.958 156 S CB -1.165 62.093 63.200 0.095 0.000 0.750 156 S HN 1.132 nan 8.310 nan 0.000 0.527 157 T N -1.118 113.485 114.554 0.082 0.000 3.215 157 T HA 0.421 4.771 4.350 0.000 0.000 0.271 157 T C 0.415 175.155 174.700 0.066 0.000 1.012 157 T CA -0.002 62.141 62.100 0.071 0.000 0.899 157 T CB -0.028 68.872 68.868 0.054 0.000 1.089 157 T HN 0.451 nan 8.240 nan 0.000 0.552 158 S N 0.006 115.754 115.700 0.081 0.000 2.665 158 S HA 0.412 4.882 4.470 0.000 0.000 0.235 158 S C 1.100 175.753 174.600 0.088 0.000 1.084 158 S CA -0.954 57.286 58.200 0.067 0.000 1.151 158 S CB 0.372 63.603 63.200 0.052 0.000 1.151 158 S HN 0.117 nan 8.310 nan 0.000 0.461 159 R N 1.976 122.544 120.500 0.113 0.000 2.090 159 R HA 0.131 4.471 4.340 0.000 0.000 0.219 159 R C 1.922 178.306 176.300 0.141 0.000 1.100 159 R CA 1.387 57.591 56.100 0.173 0.000 0.991 159 R CB -1.330 29.061 30.300 0.153 0.000 0.893 159 R HN 0.671 nan 8.270 nan 0.000 0.443 160 S N 1.106 116.860 115.700 0.090 0.000 2.786 160 S HA 0.006 4.476 4.470 0.000 0.000 0.223 160 S C 0.712 175.317 174.600 0.009 0.000 0.956 160 S CA 0.251 58.486 58.200 0.057 0.000 0.961 160 S CB -0.013 63.223 63.200 0.059 0.000 0.784 160 S HN 0.018 nan 8.310 nan 0.000 0.519 161 D N 1.717 122.111 120.400 -0.011 0.000 2.149 161 D HA -0.008 4.632 4.640 0.000 0.000 0.201 161 D C 2.177 178.429 176.300 -0.080 0.000 0.972 161 D CA 1.071 55.047 54.000 -0.040 0.000 0.835 161 D CB 0.041 40.819 40.800 -0.037 0.000 0.966 161 D HN 0.409 nan 8.370 nan 0.000 0.476 162 Q N -0.373 119.344 119.800 -0.139 0.000 2.324 162 Q HA 0.135 4.475 4.340 0.000 0.000 0.207 162 Q C 0.406 176.312 176.000 -0.157 0.000 0.928 162 Q CA 0.351 56.050 55.803 -0.173 0.000 0.890 162 Q CB 1.212 29.786 28.738 -0.274 0.000 1.001 162 Q HN 0.221 nan 8.270 nan 0.000 0.517 163 V N -1.056 118.753 119.914 -0.174 0.000 2.686 163 V HA 0.472 4.592 4.120 0.000 0.000 0.306 163 V C 0.900 176.990 176.094 -0.007 0.000 1.065 163 V CA -0.114 62.121 62.300 -0.110 0.000 0.894 163 V CB 1.771 33.444 31.823 -0.250 0.000 1.004 163 V HN 0.123 nan 8.190 nan 0.000 0.424 164 S N 2.896 118.610 115.700 0.023 0.000 2.406 164 S HA 0.163 4.633 4.470 0.000 0.000 0.224 164 S C 0.842 175.507 174.600 0.109 0.000 1.030 164 S CA 0.740 58.968 58.200 0.047 0.000 0.958 164 S CB -0.260 62.945 63.200 0.009 0.000 0.811 164 S HN 1.780 nan 8.310 nan 0.000 0.489 165 S N -0.079 115.694 115.700 0.123 0.000 2.671 165 S HA 0.807 5.277 4.470 0.000 0.000 0.277 165 S C -0.897 173.959 174.600 0.426 0.000 1.165 165 S CA -0.988 57.353 58.200 0.235 0.000 0.822 165 S CB 1.345 64.533 63.200 -0.021 0.000 1.150 165 S HN 0.903 nan 8.310 nan 0.000 0.479 166 F N -1.468 118.595 119.950 0.189 0.000 2.745 166 F HA 0.899 5.426 4.527 0.000 0.000 0.316 166 F C -1.358 174.577 175.800 0.225 0.000 1.155 166 F CA -1.309 56.808 58.000 0.196 0.000 0.937 166 F CB 1.478 40.511 39.000 0.056 0.000 1.361 166 F HN 0.967 nan 8.300 nan 0.000 0.472 167 R N 1.137 121.563 120.500 -0.124 0.000 2.563 167 R HA 0.410 4.750 4.340 0.000 0.000 0.262 167 R C -2.599 173.646 176.300 -0.092 0.000 1.128 167 R CA -0.843 55.112 56.100 -0.242 0.000 0.969 167 R CB 0.920 31.036 30.300 -0.307 0.000 1.251 167 R HN 0.777 nan 8.270 nan 0.000 0.442 168 Y N 1.571 121.863 120.300 -0.013 0.000 2.319 168 Y HA 0.375 4.925 4.550 -0.000 0.000 0.328 168 Y C 1.233 177.210 175.900 0.130 0.000 1.133 168 Y CA 0.877 59.009 58.100 0.054 0.000 1.265 168 Y CB 1.900 40.391 38.460 0.052 0.000 1.218 168 Y HN 0.924 nan 8.280 nan 0.000 0.508 169 A N 2.103 125.107 122.820 0.307 0.000 1.909 169 A HA 0.233 4.553 4.320 0.000 0.000 0.209 169 A C 0.448 178.202 177.584 0.283 0.000 1.247 169 A CA 1.000 53.222 52.037 0.309 0.000 0.660 169 A CB -0.237 18.900 19.000 0.229 0.000 0.910 169 A HN 0.611 nan 8.150 nan 0.000 0.465 170 S N -2.173 113.635 115.700 0.181 0.000 2.607 170 S HA 0.729 5.199 4.470 0.000 0.000 0.273 170 S C -0.844 173.738 174.600 -0.031 0.000 1.148 170 S CA -0.515 57.704 58.200 0.033 0.000 0.833 170 S CB 1.429 64.602 63.200 -0.045 0.000 1.130 170 S HN 0.527 nan 8.310 nan 0.000 0.470 171 M N 2.366 121.856 119.600 -0.184 0.000 2.255 171 M HA 0.495 4.975 4.480 0.000 0.000 0.275 171 M C -2.447 173.600 176.300 -0.422 0.000 1.050 171 M CA -0.171 54.966 55.300 -0.273 0.000 0.978 171 M CB 1.413 33.822 32.600 -0.318 0.000 1.761 171 M HN 0.985 nan 8.290 nan 0.000 0.479 172 N N 2.690 120.982 118.700 -0.679 0.000 2.525 172 N HA 0.823 5.563 4.740 0.000 0.000 0.270 172 N C -1.796 173.141 175.510 -0.955 0.000 1.321 172 N CA -0.788 51.727 53.050 -0.893 0.000 0.797 172 N CB 2.639 40.465 38.487 -1.102 0.000 1.529 172 N HN 0.379 nan 8.380 nan 0.000 0.491 173 V N -1.384 118.094 119.914 -0.726 0.000 3.114 173 V HA 0.976 5.096 4.120 0.000 0.000 0.308 173 V C -0.932 175.065 176.094 -0.163 0.000 1.168 173 V CA -0.374 61.698 62.300 -0.380 0.000 1.015 173 V CB 1.923 33.578 31.823 -0.280 0.000 1.050 173 V HN 0.931 nan 8.190 nan 0.000 0.433 174 G N 3.944 112.804 108.800 0.100 0.000 2.659 174 G HA2 0.731 4.691 3.960 0.000 0.000 0.296 174 G HA3 0.731 4.691 3.960 0.000 0.000 0.296 174 G C -1.775 173.018 174.900 -0.179 0.000 1.369 174 G CA -0.588 44.537 45.100 0.041 0.000 0.937 174 G HN 0.787 nan 8.290 nan 0.000 0.485 175 I N 1.062 121.353 120.570 -0.466 0.000 2.468 175 I HA 0.261 4.431 4.170 0.000 0.000 0.285 175 I C -1.375 174.429 176.117 -0.522 0.000 1.039 175 I CA -0.697 60.422 61.300 -0.300 0.000 1.074 175 I CB 2.017 39.905 38.000 -0.187 0.000 1.228 175 I HN 0.387 nan 8.210 nan 0.000 0.436 176 Y N 6.543 126.852 120.300 0.016 0.000 2.478 176 Y HA 0.381 4.931 4.550 -0.000 0.000 0.329 176 Y C -2.310 173.574 175.900 -0.027 0.000 0.967 176 Y CA -2.829 55.261 58.100 -0.016 0.000 1.255 176 Y CB 0.881 39.355 38.460 0.024 0.000 1.103 176 Y HN 0.342 nan 8.280 nan 0.000 0.497 177 P HA -0.014 nan 4.420 nan 0.000 0.265 177 P C 0.659 178.022 177.300 0.104 0.000 1.193 177 P CA 0.392 63.468 63.100 -0.040 0.000 0.765 177 P CB 0.719 32.255 31.700 -0.274 0.000 0.823 178 T N -1.902 112.765 114.554 0.189 0.000 3.231 178 T HA 0.242 4.592 4.350 0.000 0.000 0.292 178 T C 0.217 175.024 174.700 0.179 0.000 1.001 178 T CA -0.272 61.923 62.100 0.159 0.000 0.920 178 T CB -0.372 68.583 68.868 0.145 0.000 1.140 178 T HN 0.166 nan 8.240 nan 0.000 0.525 179 S N 3.209 119.054 115.700 0.241 0.000 2.610 179 S HA 0.557 5.027 4.470 0.000 0.000 0.273 179 S C 0.309 175.051 174.600 0.238 0.000 1.274 179 S CA -0.880 57.473 58.200 0.256 0.000 1.023 179 S CB 0.826 64.245 63.200 0.364 0.000 0.962 179 S HN 0.816 nan 8.310 nan 0.000 0.523 180 N N 0.566 119.393 118.700 0.211 0.000 2.405 180 N HA 0.216 4.956 4.740 0.000 0.000 0.269 180 N C 0.190 175.878 175.510 0.296 0.000 1.249 180 N CA -0.795 52.372 53.050 0.195 0.000 0.974 180 N CB -0.045 38.517 38.487 0.126 0.000 1.204 180 N HN 0.502 nan 8.380 nan 0.000 0.565 181 L N -1.191 120.186 121.223 0.256 0.000 2.693 181 L HA 0.170 4.510 4.340 0.000 0.000 0.242 181 L C 1.266 178.192 176.870 0.093 0.000 1.157 181 L CA 0.462 55.493 54.840 0.318 0.000 0.929 181 L CB -0.696 41.516 42.059 0.254 0.000 1.103 181 L HN 0.684 nan 8.230 nan 0.000 0.430 182 M N -1.655 117.972 119.600 0.046 0.000 2.289 182 M HA 0.077 4.557 4.480 0.000 0.000 0.335 182 M C 1.176 177.434 176.300 -0.069 0.000 0.961 182 M CA 0.335 55.611 55.300 -0.040 0.000 1.018 182 M CB 0.559 33.159 32.600 0.000 0.000 1.678 182 M HN 0.151 nan 8.290 nan 0.000 0.589 183 Q N 0.351 120.137 119.800 -0.022 0.000 2.525 183 Q HA 0.212 4.552 4.340 0.000 0.000 0.203 183 Q C 0.543 176.516 176.000 -0.045 0.000 0.947 183 Q CA 0.238 56.043 55.803 0.003 0.000 0.881 183 Q CB -0.101 28.702 28.738 0.108 0.000 1.049 183 Q HN 0.531 nan 8.270 nan 0.000 0.600 184 F N 1.064 121.048 119.950 0.058 0.000 2.640 184 F HA 0.343 4.870 4.527 0.000 0.000 0.329 184 F C -0.093 175.721 175.800 0.023 0.000 1.224 184 F CA -0.304 57.729 58.000 0.056 0.000 1.373 184 F CB 0.213 39.338 39.000 0.208 0.000 1.129 184 F HN 0.136 nan 8.300 nan 0.000 0.610 185 A N 0.556 123.505 122.820 0.215 0.000 2.549 185 A HA 0.607 4.927 4.320 0.000 0.000 0.297 185 A C -0.320 177.326 177.584 0.104 0.000 0.983 185 A CA -0.246 51.848 52.037 0.094 0.000 0.654 185 A CB -0.011 18.944 19.000 -0.075 0.000 1.319 185 A HN 2.926 nan 8.150 nan 0.000 0.428 186 G N -0.714 108.142 108.800 0.093 0.000 2.498 186 G HA2 0.592 4.552 3.960 0.000 0.000 0.651 186 G HA3 0.592 4.552 3.960 0.000 0.000 0.651 186 G C -0.194 174.775 174.900 0.116 0.000 1.284 186 G CA 0.223 45.348 45.100 0.041 0.000 0.950 186 G HN 2.826 nan 8.290 nan 0.000 0.511 187 S N -1.411 114.329 115.700 0.066 0.000 2.564 187 S HA 0.816 5.286 4.470 0.000 0.000 0.274 187 S C -0.690 173.939 174.600 0.047 0.000 1.124 187 S CA -0.862 57.376 58.200 0.064 0.000 0.869 187 S CB 2.198 65.400 63.200 0.003 0.000 1.105 187 S HN 1.100 nan 8.310 nan 0.000 0.472 188 I N 1.881 122.479 120.570 0.047 0.000 2.404 188 I HA 0.560 4.730 4.170 0.000 0.000 0.293 188 I C -0.330 175.850 176.117 0.105 0.000 0.992 188 I CA -0.292 61.039 61.300 0.051 0.000 1.149 188 I CB 2.141 40.180 38.000 0.065 0.000 1.315 188 I HN 0.883 nan 8.210 nan 0.000 0.446 189 T N 5.806 120.436 114.554 0.127 0.000 2.937 189 T HA 0.613 4.963 4.350 0.000 0.000 0.297 189 T C -1.034 173.898 174.700 0.385 0.000 0.991 189 T CA -0.442 61.801 62.100 0.239 0.000 0.990 189 T CB 1.089 70.041 68.868 0.140 0.000 0.991 189 T HN 0.208 nan 8.240 nan 0.000 0.440 190 V N 6.094 126.298 119.914 0.483 0.000 2.667 190 V HA 0.935 5.055 4.120 0.000 0.000 0.308 190 V C -0.519 175.879 176.094 0.507 0.000 1.048 190 V CA -0.705 61.794 62.300 0.333 0.000 0.928 190 V CB 1.395 33.278 31.823 0.101 0.000 1.004 190 V HN 1.032 nan 8.190 nan 0.000 0.444 191 W N 2.486 123.817 121.300 0.051 0.000 3.066 191 W HA 0.766 5.426 4.660 -0.000 0.000 0.330 191 W C -1.657 174.878 176.519 0.027 0.000 1.253 191 W CA -1.146 56.229 57.345 0.049 0.000 1.187 191 W CB 1.277 30.781 29.460 0.074 0.000 1.434 191 W HN 0.311 nan 8.180 nan 0.000 0.572 192 K N 1.675 122.196 120.400 0.202 0.000 2.221 192 K HA 0.680 5.000 4.320 0.000 0.000 0.258 192 K C -1.330 175.331 176.600 0.102 0.000 0.944 192 K CA -0.589 55.720 56.287 0.037 0.000 0.823 192 K CB 1.957 34.467 32.500 0.018 0.000 1.113 192 K HN 0.530 nan 8.250 nan 0.000 0.431 193 C N 3.308 122.622 119.300 0.023 0.000 2.456 193 C HA 0.453 4.913 4.460 0.000 0.000 0.325 193 C C -2.109 172.910 174.990 0.049 0.000 1.217 193 C CA -1.559 57.502 59.018 0.072 0.000 1.687 193 C CB 1.326 29.110 27.740 0.073 0.000 2.270 193 C HN 0.652 nan 8.230 nan 0.000 0.499 194 P HA 0.131 nan 4.420 nan 0.000 0.212 194 P C -0.436 176.901 177.300 0.061 0.000 1.816 194 P CA 0.192 63.322 63.100 0.050 0.000 0.944 194 P CB -0.012 31.710 31.700 0.037 0.000 1.896 195 V N 3.280 123.255 119.914 0.101 0.000 2.470 195 V HA 0.119 4.239 4.120 0.000 0.000 0.276 195 V C 0.779 176.983 176.094 0.184 0.000 1.040 195 V CA 0.450 62.815 62.300 0.109 0.000 1.008 195 V CB 0.399 32.335 31.823 0.189 0.000 0.990 195 V HN 0.240 nan 8.190 nan 0.000 0.477 196 K N 4.334 124.719 120.400 -0.025 0.000 2.318 196 K HA 0.528 4.848 4.320 0.000 0.000 0.249 196 K C -0.951 175.427 176.600 -0.369 0.000 0.942 196 K CA -1.050 55.196 56.287 -0.069 0.000 0.808 196 K CB 2.790 35.280 32.500 -0.017 0.000 1.189 196 K HN 0.447 nan 8.250 nan 0.000 0.428 197 L N 1.506 122.446 121.223 -0.471 0.000 2.261 197 L HA 0.228 4.568 4.340 0.000 0.000 0.289 197 L C 0.391 177.139 176.870 -0.203 0.000 1.059 197 L CA 0.574 55.116 54.840 -0.497 0.000 0.816 197 L CB 0.894 42.640 42.059 -0.523 0.000 1.191 197 L HN 0.676 nan 8.230 nan 0.000 0.431 198 S N 2.328 117.935 115.700 -0.154 0.000 3.831 198 S HA 0.773 5.243 4.470 0.000 0.000 0.222 198 S C -0.361 174.256 174.600 0.027 0.000 1.036 198 S CA 0.261 58.432 58.200 -0.047 0.000 1.519 198 S CB 1.101 64.268 63.200 -0.056 0.000 1.039 198 S HN 0.805 nan 8.310 nan 0.000 0.690 199 T N -0.809 113.757 114.554 0.020 0.000 3.012 199 T HA 0.620 4.970 4.350 0.000 0.000 0.330 199 T C -1.297 173.421 174.700 0.030 0.000 1.321 199 T CA -0.612 61.511 62.100 0.038 0.000 1.067 199 T CB 0.928 69.813 68.868 0.028 0.000 1.235 199 T HN 0.551 nan 8.240 nan 0.000 0.479 200 V N 2.412 122.363 119.914 0.061 0.000 2.769 200 V HA 0.805 4.925 4.120 0.000 0.000 0.312 200 V C -0.939 175.243 176.094 0.147 0.000 1.058 200 V CA -0.635 61.728 62.300 0.104 0.000 0.952 200 V CB 1.757 33.658 31.823 0.131 0.000 1.019 200 V HN 1.223 nan 8.190 nan 0.000 0.445 201 Q N 5.577 125.469 119.800 0.153 0.000 2.290 201 Q HA 0.627 4.967 4.340 0.000 0.000 0.269 201 Q C -1.831 174.272 176.000 0.173 0.000 1.016 201 Q CA -0.640 55.206 55.803 0.071 0.000 0.754 201 Q CB 1.731 30.472 28.738 0.004 0.000 1.247 201 Q HN 0.797 nan 8.270 nan 0.000 0.451 202 F N 1.592 121.528 119.950 -0.023 0.000 2.631 202 F HA 0.837 5.364 4.527 -0.000 0.000 0.308 202 F C -2.951 172.839 175.800 -0.017 0.000 1.097 202 F CA -2.438 55.551 58.000 -0.019 0.000 0.952 202 F CB 1.459 40.448 39.000 -0.019 0.000 1.307 202 F HN 0.279 nan 8.300 nan 0.000 0.450 203 P HA 0.516 nan 4.420 nan 0.000 0.287 203 P C -1.359 175.982 177.300 0.068 0.000 1.270 203 P CA -0.546 62.544 63.100 -0.017 0.000 0.844 203 P CB 2.454 34.164 31.700 0.016 0.000 1.068 204 V N -1.918 118.001 119.914 0.008 0.000 2.789 204 V HA 0.767 4.887 4.120 0.000 0.000 0.311 204 V C 0.036 176.143 176.094 0.022 0.000 1.073 204 V CA -1.382 60.949 62.300 0.052 0.000 0.921 204 V CB 1.402 33.252 31.823 0.044 0.000 1.009 204 V HN 0.608 nan 8.190 nan 0.000 0.426 205 A N 3.183 126.022 122.820 0.032 0.000 2.915 205 A HA 0.632 4.952 4.320 0.000 0.000 0.292 205 A C 0.745 178.337 177.584 0.013 0.000 1.632 205 A CA 0.398 52.446 52.037 0.018 0.000 1.337 205 A CB -1.203 17.809 19.000 0.021 0.000 1.111 205 A HN 1.373 nan 8.150 nan 0.000 0.569 206 T N -1.652 112.905 114.554 0.004 0.000 2.922 206 T HA 0.616 4.966 4.350 0.000 0.000 0.281 206 T C -0.778 173.921 174.700 -0.001 0.000 1.005 206 T CA -0.676 61.426 62.100 0.002 0.000 0.982 206 T CB 1.474 70.339 68.868 -0.005 0.000 1.158 206 T HN 0.260 nan 8.240 nan 0.000 0.566 207 D N 1.807 122.205 120.400 -0.002 0.000 2.440 207 D HA 0.526 5.166 4.640 0.000 0.000 0.239 207 D C -1.779 174.517 176.300 -0.005 0.000 1.084 207 D CA -1.245 52.753 54.000 -0.003 0.000 0.843 207 D CB 0.834 41.634 40.800 -0.001 0.000 1.097 207 D HN 0.532 nan 8.370 nan 0.000 0.531 208 P HA 0.430 nan 4.420 nan 0.000 0.279 208 P C -0.772 176.522 177.300 -0.010 0.000 1.282 208 P CA -0.756 62.340 63.100 -0.008 0.000 0.788 208 P CB 0.563 32.258 31.700 -0.009 0.000 1.139 209 A N 0.026 122.840 122.820 -0.010 0.000 2.531 209 A HA 0.405 4.725 4.320 0.000 0.000 0.236 209 A C 0.501 178.072 177.584 -0.022 0.000 1.062 209 A CA 0.577 52.607 52.037 -0.012 0.000 0.760 209 A CB -0.579 18.416 19.000 -0.008 0.000 0.995 209 A HN 0.656 nan 8.150 nan 0.000 0.501 210 T N 0.516 115.051 114.554 -0.032 0.000 2.896 210 T HA 0.576 4.926 4.350 0.000 0.000 0.297 210 T C -0.570 174.082 174.700 -0.080 0.000 1.108 210 T CA -0.245 61.824 62.100 -0.052 0.000 1.004 210 T CB 1.445 70.280 68.868 -0.054 0.000 1.159 210 T HN 0.842 nan 8.240 nan 0.000 0.499 211 S N 1.428 117.065 115.700 -0.106 0.000 2.472 211 S HA 0.740 5.210 4.470 0.000 0.000 0.303 211 S C -0.308 174.148 174.600 -0.240 0.000 1.099 211 S CA -0.587 57.516 58.200 -0.161 0.000 1.077 211 S CB 0.748 63.879 63.200 -0.115 0.000 1.031 211 S HN 0.906 nan 8.310 nan 0.000 0.487 212 S N 3.790 119.227 115.700 -0.438 0.000 2.704 212 S HA 0.866 5.336 4.470 0.000 0.000 0.305 212 S C -1.084 173.236 174.600 -0.466 0.000 1.107 212 S CA -0.796 57.116 58.200 -0.480 0.000 0.993 212 S CB 1.441 64.295 63.200 -0.576 0.000 1.110 212 S HN 0.614 nan 8.310 nan 0.000 0.534 213 L N 1.397 122.442 121.223 -0.296 0.000 2.476 213 L HA 0.756 5.096 4.340 0.000 0.000 0.269 213 L C -1.417 175.379 176.870 -0.123 0.000 0.965 213 L CA -0.327 54.411 54.840 -0.169 0.000 0.845 213 L CB 1.775 43.759 42.059 -0.125 0.000 1.259 213 L HN 0.868 nan 8.230 nan 0.000 0.403 214 V N 0.145 120.038 119.914 -0.034 0.000 3.114 214 V HA 0.556 4.676 4.120 0.000 0.000 0.308 214 V C -0.116 175.980 176.094 0.002 0.000 1.168 214 V CA -1.067 61.208 62.300 -0.043 0.000 1.015 214 V CB 1.577 33.438 31.823 0.064 0.000 1.050 214 V HN 0.770 nan 8.190 nan 0.000 0.433 215 H N 0.591 119.667 119.070 0.011 0.000 2.948 215 H HA 0.467 5.023 4.556 0.000 0.000 0.351 215 H C 0.212 175.509 175.328 -0.052 0.000 1.079 215 H CA 1.416 57.448 56.048 -0.027 0.000 1.407 215 H CB 0.795 30.540 29.762 -0.028 0.000 1.373 215 H HN 0.913 nan 8.280 nan 0.000 0.605 216 T N 3.514 118.086 114.554 0.031 0.000 3.172 216 T HA 0.237 4.587 4.350 0.000 0.000 0.320 216 T C -0.872 173.709 174.700 -0.199 0.000 1.085 216 T CA -0.844 61.209 62.100 -0.077 0.000 1.052 216 T CB 0.526 69.364 68.868 -0.051 0.000 1.107 216 T HN 0.382 nan 8.240 nan 0.000 0.458 217 L N 4.755 125.793 121.223 -0.309 0.000 2.433 217 L HA 0.422 4.762 4.340 0.000 0.000 0.275 217 L C 0.264 176.934 176.870 -0.333 0.000 1.128 217 L CA -0.578 53.984 54.840 -0.463 0.000 0.875 217 L CB 0.996 42.694 42.059 -0.601 0.000 1.171 217 L HN 0.387 nan 8.230 nan 0.000 0.463 218 V N 3.653 123.397 119.914 -0.283 0.000 2.432 218 V HA 0.477 4.597 4.120 0.000 0.000 0.275 218 V C 0.910 176.910 176.094 -0.156 0.000 1.043 218 V CA 0.817 63.006 62.300 -0.186 0.000 0.925 218 V CB 1.204 32.947 31.823 -0.134 0.000 0.985 218 V HN 1.037 nan 8.190 nan 0.000 0.466 219 G N 4.894 113.616 108.800 -0.129 0.000 2.141 219 G HA2 -0.193 3.767 3.960 0.000 0.000 0.231 219 G HA3 -0.193 3.767 3.960 0.000 0.000 0.231 219 G C 0.524 175.377 174.900 -0.078 0.000 0.984 219 G CA 0.113 45.165 45.100 -0.081 0.000 0.660 219 G HN 0.560 nan 8.290 nan 0.000 0.525 220 L N 1.281 122.400 121.223 -0.173 0.000 2.275 220 L HA 0.064 4.404 4.340 0.000 0.000 0.215 220 L C 2.228 179.051 176.870 -0.080 0.000 1.119 220 L CA 2.111 56.825 54.840 -0.210 0.000 0.790 220 L CB -0.805 40.897 42.059 -0.596 0.000 0.919 220 L HN 0.369 nan 8.230 nan 0.000 0.443 221 D N -0.446 119.906 120.400 -0.081 0.000 2.271 221 D HA -0.170 4.470 4.640 0.000 0.000 0.207 221 D C 1.895 178.248 176.300 0.088 0.000 0.983 221 D CA 1.325 55.322 54.000 -0.005 0.000 0.878 221 D CB 0.085 40.865 40.800 -0.034 0.000 0.920 221 D HN 0.451 nan 8.370 nan 0.000 0.479 222 G N 0.600 109.470 108.800 0.116 0.000 2.559 222 G HA2 -0.120 3.840 3.960 0.000 0.000 0.216 222 G HA3 -0.120 3.840 3.960 0.000 0.000 0.216 222 G C 1.695 176.837 174.900 0.402 0.000 1.126 222 G CA 0.096 45.322 45.100 0.210 0.000 0.778 222 G HN 0.225 nan 8.290 nan 0.000 0.543 223 V N 0.895 121.046 119.914 0.395 0.000 3.217 223 V HA 0.069 4.189 4.120 0.000 0.000 0.264 223 V C 2.140 178.643 176.094 0.681 0.000 1.135 223 V CA 0.654 63.298 62.300 0.573 0.000 1.142 223 V CB -0.219 31.916 31.823 0.520 0.000 0.754 223 V HN 0.390 nan 8.190 nan 0.000 0.484 224 L N 0.282 121.719 121.223 0.356 0.000 2.627 224 L HA 0.505 4.845 4.340 0.000 0.000 0.232 224 L C 0.597 177.070 176.870 -0.662 0.000 1.150 224 L CA 0.305 55.154 54.840 0.014 0.000 0.917 224 L CB -0.414 41.641 42.059 -0.007 0.000 1.104 224 L HN 0.343 nan 8.230 nan 0.000 0.445 225 A N -0.328 122.309 122.820 -0.305 0.000 2.555 225 A HA 0.527 4.847 4.320 0.000 0.000 0.297 225 A C -0.825 176.505 177.584 -0.424 0.000 1.060 225 A CA -0.402 51.345 52.037 -0.484 0.000 0.710 225 A CB 1.360 20.168 19.000 -0.320 0.000 1.282 225 A HN -0.172 nan 8.150 nan 0.000 0.399 226 V N 2.762 122.333 119.914 -0.572 0.000 2.415 226 V HA 0.422 4.542 4.120 0.000 0.000 0.267 226 V C 1.401 177.024 176.094 -0.785 0.000 1.042 226 V CA 0.682 62.215 62.300 -1.278 0.000 1.000 226 V CB 0.565 31.904 31.823 -0.806 0.000 1.015 226 V HN 1.177 nan 8.190 nan 0.000 0.478 227 G N 6.244 114.530 108.800 -0.856 0.000 2.614 227 G HA2 0.211 4.171 3.960 0.000 0.000 0.239 227 G HA3 0.211 4.171 3.960 0.000 0.000 0.239 227 G C -1.439 173.349 174.900 -0.188 0.000 1.240 227 G CA -0.742 44.166 45.100 -0.321 0.000 0.842 227 G HN 0.620 nan 8.290 nan 0.000 0.584 228 P HA -0.032 nan 4.420 nan 0.000 0.219 228 P C 0.215 177.504 177.300 -0.019 0.000 1.146 228 P CA 0.973 64.038 63.100 -0.058 0.000 0.808 228 P CB 0.288 31.964 31.700 -0.039 0.000 0.779 229 D N 0.096 120.503 120.400 0.012 0.000 2.468 229 D HA 0.180 4.820 4.640 0.000 0.000 0.218 229 D C 0.123 176.487 176.300 0.106 0.000 1.155 229 D CA -0.167 53.865 54.000 0.054 0.000 0.924 229 D CB -0.560 40.278 40.800 0.064 0.000 1.029 229 D HN 0.263 nan 8.370 nan 0.000 0.515 230 N N 0.527 119.287 118.700 0.101 0.000 2.902 230 N HA 0.576 5.316 4.740 0.000 0.000 0.268 230 N C -1.664 173.974 175.510 0.213 0.000 1.450 230 N CA -1.001 52.157 53.050 0.179 0.000 0.819 230 N CB 1.087 39.634 38.487 0.100 0.000 1.540 230 N HN 0.111 nan 8.380 nan 0.000 0.545 231 F N -0.692 119.308 119.950 0.083 0.000 2.576 231 F HA 0.787 5.314 4.527 -0.000 0.000 0.313 231 F C -1.056 174.773 175.800 0.048 0.000 1.078 231 F CA -0.461 57.566 58.000 0.045 0.000 0.921 231 F CB 2.206 41.225 39.000 0.031 0.000 1.232 231 F HN 0.634 nan 8.300 nan 0.000 0.459 232 S N 3.958 119.110 115.700 -0.913 0.000 2.333 232 S HA 0.391 4.861 4.470 0.000 0.000 0.250 232 S C -1.665 172.548 174.600 -0.646 0.000 0.959 232 S CA -0.400 57.455 58.200 -0.576 0.000 1.037 232 S CB 0.507 63.584 63.200 -0.205 0.000 1.215 232 S HN 0.902 nan 8.310 nan 0.000 0.410 233 E N 1.276 121.090 120.200 -0.643 0.000 2.450 233 E HA 0.670 5.020 4.350 0.000 0.000 0.272 233 E C -0.479 176.039 176.600 -0.137 0.000 0.967 233 E CA -0.500 55.684 56.400 -0.360 0.000 0.818 233 E CB 2.003 31.464 29.700 -0.399 0.000 1.401 233 E HN 0.449 nan 8.360 nan 0.000 0.450 234 S N 0.644 116.305 115.700 -0.064 0.000 2.563 234 S HA -0.036 4.434 4.470 0.000 0.000 0.284 234 S C 1.051 175.659 174.600 0.014 0.000 1.331 234 S CA 0.090 58.302 58.200 0.020 0.000 1.047 234 S CB -0.074 63.156 63.200 0.049 0.000 0.859 234 S HN 0.542 nan 8.310 nan 0.000 0.514 235 F N 4.809 124.734 119.950 -0.041 0.000 2.120 235 F HA -0.130 4.397 4.527 0.000 0.000 0.300 235 F C 1.747 177.456 175.800 -0.151 0.000 1.095 235 F CA 1.909 59.863 58.000 -0.075 0.000 1.249 235 F CB -0.437 38.546 39.000 -0.027 0.000 0.995 235 F HN 0.692 nan 8.300 nan 0.000 0.480 236 I N 0.936 121.345 120.570 -0.269 0.000 2.423 236 I HA -0.277 3.893 4.170 0.000 0.000 0.254 236 I C 2.004 177.867 176.117 -0.423 0.000 1.151 236 I CA 1.616 62.549 61.300 -0.611 0.000 1.421 236 I CB -0.656 36.467 38.000 -1.460 0.000 1.079 236 I HN 0.120 nan 8.210 nan 0.000 0.431 237 K N 0.489 120.715 120.400 -0.290 0.000 2.418 237 K HA 0.214 4.534 4.320 0.000 0.000 0.195 237 K C 1.189 177.699 176.600 -0.150 0.000 1.035 237 K CA 0.548 56.738 56.287 -0.162 0.000 1.003 237 K CB -0.278 32.181 32.500 -0.068 0.000 0.793 237 K HN 0.529 nan 8.250 nan 0.000 0.494 238 G N 0.991 109.622 108.800 -0.282 0.000 2.645 238 G HA2 -0.271 3.689 3.960 0.000 0.000 0.246 238 G HA3 -0.271 3.689 3.960 0.000 0.000 0.246 238 G C -0.698 174.110 174.900 -0.155 0.000 1.322 238 G CA -0.284 44.633 45.100 -0.304 0.000 0.898 238 G HN 0.301 nan 8.290 nan 0.000 0.573 239 V N -1.090 118.671 119.914 -0.254 0.000 3.155 239 V HA 0.648 4.768 4.120 0.000 0.000 0.272 239 V C -1.935 174.007 176.094 -0.252 0.000 1.639 239 V CA 0.102 62.230 62.300 -0.287 0.000 1.006 239 V CB 1.854 33.454 31.823 -0.372 0.000 1.244 239 V HN 2.224 nan 8.190 nan 0.000 0.458 240 F N 4.554 124.274 119.950 -0.384 0.000 2.574 240 F HA 0.886 5.413 4.527 -0.000 0.000 0.313 240 F C -0.627 175.023 175.800 -0.250 0.000 1.130 240 F CA 0.483 58.343 58.000 -0.233 0.000 0.936 240 F CB 2.017 40.974 39.000 -0.072 0.000 1.219 240 F HN 0.758 nan 8.300 nan 0.000 0.445 241 S N 4.082 119.158 115.700 -1.041 0.000 2.570 241 S HA 0.812 5.282 4.470 0.000 0.000 0.270 241 S C -1.763 172.329 174.600 -0.847 0.000 1.149 241 S CA -0.484 57.222 58.200 -0.823 0.000 0.837 241 S CB 1.811 64.705 63.200 -0.510 0.000 1.124 241 S HN 0.732 nan 8.310 nan 0.000 0.465 242 Q N 0.779 120.252 119.800 -0.546 0.000 2.495 242 Q HA 0.753 5.093 4.340 0.000 0.000 0.287 242 Q C -1.144 174.698 176.000 -0.262 0.000 1.078 242 Q CA -0.822 54.733 55.803 -0.414 0.000 0.793 242 Q CB 1.940 30.511 28.738 -0.279 0.000 1.459 242 Q HN 0.559 nan 8.270 nan 0.000 0.422 243 S N -0.405 115.152 115.700 -0.237 0.000 2.671 243 S HA 0.956 5.426 4.470 0.000 0.000 0.299 243 S C -1.578 172.945 174.600 -0.129 0.000 1.116 243 S CA 0.001 58.098 58.200 -0.172 0.000 0.912 243 S CB 1.431 64.512 63.200 -0.198 0.000 1.130 243 S HN 0.803 nan 8.310 nan 0.000 0.501 244 A N 0.635 123.409 122.820 -0.077 0.000 2.569 244 A HA 0.644 4.964 4.320 0.000 0.000 0.290 244 A C -0.258 177.349 177.584 0.039 0.000 1.136 244 A CA -0.595 51.447 52.037 0.007 0.000 0.710 244 A CB 0.534 19.491 19.000 -0.071 0.000 1.303 244 A HN 1.249 nan 8.150 nan 0.000 0.413 245 C N 1.861 121.256 119.300 0.159 0.000 2.419 245 C HA 0.082 4.542 4.460 0.000 0.000 0.398 245 C C 1.388 176.329 174.990 -0.081 0.000 1.498 245 C CA 0.799 59.783 59.018 -0.057 0.000 1.494 245 C CB -1.590 25.897 27.740 -0.421 0.000 2.485 245 C HN 0.779 nan 8.230 nan 0.000 0.608 246 N N 2.615 121.258 118.700 -0.094 0.000 2.279 246 N HA 0.171 4.911 4.740 0.000 0.000 0.226 246 N C -0.265 175.203 175.510 -0.070 0.000 1.126 246 N CA -0.317 52.697 53.050 -0.060 0.000 0.846 246 N CB 0.500 38.967 38.487 -0.033 0.000 1.050 246 N HN 0.747 nan 8.380 nan 0.000 0.502 247 E N 0.376 120.501 120.200 -0.125 0.000 2.410 247 E HA 0.410 4.760 4.350 0.000 0.000 0.269 247 E C -2.016 174.504 176.600 -0.132 0.000 0.937 247 E CA -2.136 54.195 56.400 -0.116 0.000 0.793 247 E CB 2.218 31.832 29.700 -0.143 0.000 1.314 247 E HN -0.212 nan 8.360 nan 0.000 0.447 248 P HA 0.034 nan 4.420 nan 0.000 0.215 248 P C -0.869 176.389 177.300 -0.070 0.000 1.157 248 P CA 1.092 64.165 63.100 -0.044 0.000 0.859 248 P CB 0.133 31.824 31.700 -0.016 0.000 0.786 249 D N -1.738 118.602 120.400 -0.100 0.000 2.392 249 D HA 0.230 4.870 4.640 0.000 0.000 0.246 249 D C -0.872 175.292 176.300 -0.226 0.000 1.013 249 D CA -0.889 53.069 54.000 -0.070 0.000 0.993 249 D CB 0.089 40.885 40.800 -0.005 0.000 1.219 249 D HN -0.133 nan 8.370 nan 0.000 0.538 250 F N 0.169 120.028 119.950 -0.152 0.000 2.541 250 F HA 0.223 4.750 4.527 -0.000 0.000 0.351 250 F C 1.007 176.616 175.800 -0.318 0.000 1.209 250 F CA -0.605 57.261 58.000 -0.223 0.000 1.277 250 F CB -0.082 38.744 39.000 -0.290 0.000 1.632 250 F HN 0.243 nan 8.300 nan 0.000 0.619 251 E N 1.588 121.691 120.200 -0.162 0.000 2.366 251 E HA 0.233 4.583 4.350 0.000 0.000 0.266 251 E C -0.509 175.959 176.600 -0.221 0.000 1.051 251 E CA -0.429 55.866 56.400 -0.176 0.000 0.884 251 E CB 0.864 30.509 29.700 -0.091 0.000 1.006 251 E HN 0.291 nan 8.360 nan 0.000 0.417 252 F N 2.294 122.126 119.950 -0.196 0.000 2.418 252 F HA 0.157 4.684 4.527 0.000 0.000 0.341 252 F C 0.857 176.520 175.800 -0.228 0.000 1.120 252 F CA 0.007 57.859 58.000 -0.246 0.000 1.232 252 F CB 0.805 39.649 39.000 -0.259 0.000 1.175 252 F HN 0.429 nan 8.300 nan 0.000 0.569 253 N N 1.556 120.220 118.700 -0.060 0.000 2.314 253 N HA 0.168 4.908 4.740 0.000 0.000 0.304 253 N C -1.683 173.875 175.510 0.079 0.000 1.073 253 N CA -1.047 51.927 53.050 -0.127 0.000 0.822 253 N CB 1.197 39.424 38.487 -0.434 0.000 1.280 253 N HN 0.469 nan 8.380 nan 0.000 0.489 254 D N 1.633 122.125 120.400 0.153 0.000 2.424 254 D HA 0.116 4.756 4.640 0.000 0.000 0.244 254 D C 0.372 176.865 176.300 0.322 0.000 1.134 254 D CA 0.166 54.284 54.000 0.197 0.000 0.881 254 D CB 0.989 41.872 40.800 0.139 0.000 1.191 254 D HN 0.266 nan 8.370 nan 0.000 0.445 255 I N 2.098 122.832 120.570 0.274 0.000 2.634 255 I HA -0.025 4.145 4.170 0.000 0.000 0.284 255 I C 0.210 176.429 176.117 0.170 0.000 1.124 255 I CA -0.365 61.073 61.300 0.230 0.000 1.417 255 I CB 0.657 38.760 38.000 0.171 0.000 1.396 255 I HN 0.114 nan 8.210 nan 0.000 0.571 256 L N 6.550 127.855 121.223 0.136 0.000 2.257 256 L HA 0.259 4.599 4.340 0.000 0.000 0.290 256 L C 0.331 177.271 176.870 0.118 0.000 1.044 256 L CA -0.356 54.562 54.840 0.130 0.000 0.810 256 L CB 0.473 42.597 42.059 0.109 0.000 1.193 256 L HN 0.404 nan 8.230 nan 0.000 0.425 257 E N 2.500 122.777 120.200 0.128 0.000 2.259 257 E HA 0.428 4.778 4.350 0.000 0.000 0.281 257 E C 0.888 177.561 176.600 0.122 0.000 1.027 257 E CA 0.354 56.822 56.400 0.114 0.000 0.838 257 E CB 1.171 30.927 29.700 0.094 0.000 1.066 257 E HN 0.727 nan 8.360 nan 0.000 0.401 258 G N 3.680 112.547 108.800 0.113 0.000 2.221 258 G HA2 -0.248 3.712 3.960 0.000 0.000 0.265 258 G HA3 -0.248 3.712 3.960 0.000 0.000 0.265 258 G C 0.158 175.133 174.900 0.126 0.000 1.041 258 G CA -0.044 45.122 45.100 0.110 0.000 0.807 258 G HN 0.455 nan 8.290 nan 0.000 0.502 259 I N -0.038 120.616 120.570 0.140 0.000 2.321 259 I HA 0.293 4.463 4.170 0.000 0.000 0.291 259 I C 0.778 176.985 176.117 0.150 0.000 0.998 259 I CA -0.658 60.732 61.300 0.150 0.000 1.227 259 I CB 1.542 39.633 38.000 0.152 0.000 1.368 259 I HN 0.041 nan 8.210 nan 0.000 0.466 260 Q N 3.355 123.238 119.800 0.137 0.000 2.369 260 Q HA 0.164 4.504 4.340 0.000 0.000 0.254 260 Q C 0.336 176.431 176.000 0.157 0.000 0.858 260 Q CA 0.596 56.482 55.803 0.138 0.000 0.961 260 Q CB 1.496 30.295 28.738 0.101 0.000 1.119 260 Q HN 0.838 nan 8.270 nan 0.000 0.538 261 T N -1.892 112.745 114.554 0.138 0.000 2.894 261 T HA 0.736 5.086 4.350 0.000 0.000 0.309 261 T C -0.834 173.927 174.700 0.102 0.000 1.208 261 T CA -0.702 61.479 62.100 0.135 0.000 1.016 261 T CB 1.433 70.372 68.868 0.118 0.000 1.192 261 T HN -0.015 nan 8.240 nan 0.000 0.491 262 L N 2.711 123.981 121.223 0.078 0.000 2.441 262 L HA 0.505 4.845 4.340 0.000 0.000 0.270 262 L C -2.451 174.432 176.870 0.022 0.000 0.973 262 L CA -2.309 52.546 54.840 0.025 0.000 0.842 262 L CB 2.766 44.796 42.059 -0.049 0.000 1.239 262 L HN 0.507 nan 8.230 nan 0.000 0.406 263 P HA 0.189 nan 4.420 nan 0.000 0.269 263 P C -2.685 174.646 177.300 0.052 0.000 1.215 263 P CA -1.193 61.919 63.100 0.020 0.000 0.780 263 P CB 0.138 31.837 31.700 -0.001 0.000 0.898 264 P HA 0.088 nan 4.420 nan 0.000 0.275 264 P C -0.364 176.976 177.300 0.067 0.000 1.270 264 P CA -0.126 63.020 63.100 0.077 0.000 0.791 264 P CB 0.071 31.821 31.700 0.083 0.000 1.089 265 A N 1.333 124.192 122.820 0.065 0.000 2.440 265 A HA 0.259 4.579 4.320 0.000 0.000 0.251 265 A C 0.541 178.158 177.584 0.056 0.000 1.089 265 A CA 0.111 52.181 52.037 0.056 0.000 0.779 265 A CB -1.073 17.959 19.000 0.052 0.000 1.022 265 A HN 0.693 nan 8.150 nan 0.000 0.492 266 N N -0.977 117.753 118.700 0.051 0.000 2.925 266 N HA -0.144 4.596 4.740 0.000 0.000 0.244 266 N C -0.549 175.005 175.510 0.074 0.000 1.000 266 N CA 1.336 54.419 53.050 0.055 0.000 0.895 266 N CB -1.823 36.696 38.487 0.054 0.000 1.119 266 N HN 0.587 nan 8.380 nan 0.000 0.569 267 V N -0.018 119.934 119.914 0.065 0.000 2.604 267 V HA 0.575 4.695 4.120 0.000 0.000 0.305 267 V C 0.666 176.751 176.094 -0.015 0.000 1.043 267 V CA -0.927 61.406 62.300 0.056 0.000 0.888 267 V CB 2.050 33.925 31.823 0.087 0.000 0.995 267 V HN 0.206 nan 8.190 nan 0.000 0.429 268 S N 2.571 118.221 115.700 -0.084 0.000 2.565 268 S HA 0.251 4.721 4.470 0.000 0.000 0.276 268 S C 0.924 175.456 174.600 -0.114 0.000 1.326 268 S CA -0.428 57.714 58.200 -0.097 0.000 1.045 268 S CB 0.790 63.911 63.200 -0.131 0.000 0.918 268 S HN 0.687 nan 8.310 nan 0.000 0.505 269 L N 5.790 126.970 121.223 -0.070 0.000 1.989 269 L HA 0.093 4.433 4.340 0.000 0.000 0.211 269 L C 2.415 179.223 176.870 -0.104 0.000 1.071 269 L CA 2.593 57.393 54.840 -0.066 0.000 0.749 269 L CB -1.258 40.783 42.059 -0.029 0.000 0.890 269 L HN 0.911 nan 8.230 nan 0.000 0.431 270 G N -2.195 106.542 108.800 -0.105 0.000 2.498 270 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 270 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 270 G C 1.566 176.355 174.900 -0.185 0.000 1.119 270 G CA 0.904 45.933 45.100 -0.119 0.000 0.766 270 G HN 0.475 nan 8.290 nan 0.000 0.552 271 S N 0.097 115.627 115.700 -0.283 0.000 2.406 271 S HA -0.097 4.373 4.470 0.000 0.000 0.228 271 S C 2.686 177.064 174.600 -0.371 0.000 1.020 271 S CA 1.700 59.593 58.200 -0.513 0.000 0.965 271 S CB -0.204 62.417 63.200 -0.965 0.000 0.798 271 S HN 0.704 nan 8.310 nan 0.000 0.488 272 T N -1.695 112.720 114.554 -0.232 0.000 3.035 272 T HA 0.315 4.665 4.350 0.000 0.000 0.259 272 T C 1.611 176.243 174.700 -0.114 0.000 1.078 272 T CA 0.999 63.020 62.100 -0.132 0.000 1.132 272 T CB -0.219 68.587 68.868 -0.103 0.000 0.900 272 T HN 0.538 nan 8.240 nan 0.000 0.480 273 G N 1.229 109.956 108.800 -0.122 0.000 2.143 273 G HA2 -0.232 3.728 3.960 0.000 0.000 0.249 273 G HA3 -0.232 3.728 3.960 0.000 0.000 0.249 273 G C -0.199 174.619 174.900 -0.136 0.000 0.981 273 G CA 0.068 45.102 45.100 -0.109 0.000 0.665 273 G HN 0.692 nan 8.290 nan 0.000 0.528 274 Q N -0.037 119.666 119.800 -0.162 0.000 2.235 274 Q HA 0.399 4.739 4.340 0.000 0.000 0.250 274 Q C -1.279 174.594 176.000 -0.212 0.000 0.909 274 Q CA -1.448 54.208 55.803 -0.245 0.000 0.910 274 Q CB 2.038 30.622 28.738 -0.257 0.000 1.223 274 Q HN 0.262 nan 8.270 nan 0.000 0.432 275 P HA -0.012 nan 4.420 nan 0.000 0.245 275 P C -0.536 176.799 177.300 0.058 0.000 1.203 275 P CA 0.752 63.788 63.100 -0.107 0.000 0.792 275 P CB 0.340 31.995 31.700 -0.075 0.000 0.997 276 F N -2.638 117.338 119.950 0.043 0.000 3.016 276 F HA 0.722 5.249 4.527 -0.000 0.000 0.324 276 F C -1.220 174.632 175.800 0.086 0.000 1.196 276 F CA -1.223 56.827 58.000 0.084 0.000 0.929 276 F CB 0.061 39.164 39.000 0.172 0.000 1.440 276 F HN -0.460 nan 8.300 nan 0.000 0.505 277 T N 2.271 117.168 114.554 0.570 0.000 2.863 277 T HA 0.623 4.973 4.350 0.000 0.000 0.285 277 T C -0.714 174.242 174.700 0.427 0.000 1.009 277 T CA -0.659 61.656 62.100 0.359 0.000 0.989 277 T CB 1.659 70.652 68.868 0.208 0.000 1.004 277 T HN 0.531 nan 8.240 nan 0.000 0.455 278 M N 3.099 122.866 119.600 0.278 0.000 2.072 278 M HA 0.377 4.857 4.480 0.000 0.000 0.331 278 M C -0.875 175.617 176.300 0.319 0.000 1.004 278 M CA -0.650 54.819 55.300 0.282 0.000 0.952 278 M CB 1.091 33.665 32.600 -0.044 0.000 1.511 278 M HN 0.605 nan 8.290 nan 0.000 0.422 279 D N 1.964 122.614 120.400 0.417 0.000 2.461 279 D HA 0.277 4.917 4.640 0.000 0.000 0.240 279 D C 0.804 177.289 176.300 0.308 0.000 1.094 279 D CA -0.170 54.005 54.000 0.290 0.000 0.868 279 D CB 1.184 42.093 40.800 0.182 0.000 1.062 279 D HN 0.584 nan 8.370 nan 0.000 0.530 280 S N 1.863 117.743 115.700 0.300 0.000 2.555 280 S HA 0.299 4.769 4.470 0.000 0.000 0.230 280 S C 1.388 175.965 174.600 -0.039 0.000 0.978 280 S CA 0.332 58.602 58.200 0.116 0.000 0.934 280 S CB -0.356 62.947 63.200 0.172 0.000 0.766 280 S HN 0.838 nan 8.310 nan 0.000 0.533 281 G N 1.420 110.228 108.800 0.014 0.000 2.503 281 G HA2 0.127 4.087 3.960 0.000 0.000 0.235 281 G HA3 0.127 4.087 3.960 0.000 0.000 0.235 281 G C -0.093 174.793 174.900 -0.022 0.000 1.179 281 G CA -0.319 44.765 45.100 -0.027 0.000 0.944 281 G HN 1.381 nan 8.290 nan 0.000 0.580 282 A N 0.749 123.540 122.820 -0.047 0.000 2.354 282 A HA 0.595 4.915 4.320 0.000 0.000 0.281 282 A C 1.405 178.971 177.584 -0.030 0.000 1.174 282 A CA 1.160 53.179 52.037 -0.030 0.000 0.828 282 A CB 0.143 19.123 19.000 -0.033 0.000 1.099 282 A HN 1.543 nan 8.150 nan 0.000 0.516 283 E N 2.760 122.965 120.200 0.007 0.000 2.301 283 E HA -0.257 4.093 4.350 0.000 0.000 0.202 283 E C 1.257 177.880 176.600 0.038 0.000 1.017 283 E CA 1.665 58.086 56.400 0.034 0.000 0.831 283 E CB -0.217 29.516 29.700 0.055 0.000 0.742 283 E HN 0.643 nan 8.360 nan 0.000 0.491 284 A N 0.871 123.699 122.820 0.013 0.000 2.218 284 A HA 0.026 4.346 4.320 0.000 0.000 0.209 284 A C 2.091 179.669 177.584 -0.010 0.000 1.168 284 A CA 1.061 53.112 52.037 0.024 0.000 0.804 284 A CB -0.130 18.880 19.000 0.018 0.000 0.834 284 A HN 0.454 nan 8.150 nan 0.000 0.482 285 T N -5.628 108.869 114.554 -0.095 0.000 2.958 285 T HA 0.447 4.797 4.350 0.000 0.000 0.256 285 T C 0.489 174.883 174.700 -0.509 0.000 0.983 285 T CA 0.697 62.681 62.100 -0.192 0.000 0.924 285 T CB 0.176 68.951 68.868 -0.154 0.000 1.136 285 T HN 0.391 nan 8.240 nan 0.000 0.506 286 S N -1.296 114.063 115.700 -0.567 0.000 2.680 286 S HA 0.672 5.142 4.470 0.000 0.000 0.276 286 S C -1.293 173.068 174.600 -0.399 0.000 1.189 286 S CA 0.162 57.760 58.200 -1.003 0.000 0.909 286 S CB 1.064 63.831 63.200 -0.722 0.000 1.227 286 S HN 1.504 nan 8.310 nan 0.000 0.501 287 G N -0.273 108.416 108.800 -0.185 0.000 2.345 287 G HA2 0.384 4.344 3.960 0.000 0.000 0.310 287 G HA3 0.384 4.344 3.960 0.000 0.000 0.310 287 G C -0.953 174.113 174.900 0.278 0.000 1.476 287 G CA -0.061 45.118 45.100 0.132 0.000 0.978 287 G HN 1.767 nan 8.290 nan 0.000 0.656 288 V N 0.587 120.680 119.914 0.298 0.000 2.353 288 V HA 0.586 4.706 4.120 0.000 0.000 0.264 288 V C 1.308 177.479 176.094 0.128 0.000 1.049 288 V CA 0.449 62.922 62.300 0.289 0.000 0.896 288 V CB 0.683 32.708 31.823 0.336 0.000 1.025 288 V HN 1.977 nan 8.190 nan 0.000 0.475 289 V N 2.851 122.742 119.914 -0.039 0.000 3.623 289 V HA 0.751 4.871 4.120 0.000 0.000 0.271 289 V C 0.961 176.973 176.094 -0.137 0.000 1.248 289 V CA 0.843 63.029 62.300 -0.190 0.000 1.156 289 V CB -1.030 30.389 31.823 -0.674 0.000 0.870 289 V HN 1.572 nan 8.190 nan 0.000 0.453 290 G N -1.913 106.868 108.800 -0.032 0.000 2.325 290 G HA2 0.351 4.311 3.960 0.000 0.000 0.297 290 G HA3 0.351 4.311 3.960 0.000 0.000 0.297 290 G C -2.480 172.644 174.900 0.374 0.000 1.448 290 G CA -0.314 44.878 45.100 0.153 0.000 0.838 290 G HN 0.314 nan 8.290 nan 0.000 0.579 291 W N 1.675 123.185 121.300 0.350 0.000 2.687 291 W HA 0.589 5.249 4.660 0.000 0.000 0.328 291 W C 0.178 176.920 176.519 0.371 0.000 1.012 291 W CA -0.253 57.256 57.345 0.273 0.000 1.262 291 W CB 1.525 31.027 29.460 0.070 0.000 1.331 291 W HN 0.971 nan 8.180 nan 0.000 0.433 292 G N 2.879 111.879 108.800 0.333 0.000 2.535 292 G HA2 0.146 4.106 3.960 0.000 0.000 0.282 292 G HA3 0.146 4.106 3.960 0.000 0.000 0.282 292 G C -0.609 174.344 174.900 0.088 0.000 1.350 292 G CA -0.759 44.510 45.100 0.281 0.000 1.039 292 G HN 0.555 nan 8.290 nan 0.000 0.509 293 N N 0.565 119.289 118.700 0.040 0.000 3.234 293 N HA 0.375 5.115 4.740 0.000 0.000 0.272 293 N C -0.555 174.915 175.510 -0.068 0.000 1.254 293 N CA -0.133 52.909 53.050 -0.014 0.000 1.087 293 N CB 0.687 39.138 38.487 -0.060 0.000 1.356 293 N HN 0.124 nan 8.380 nan 0.000 0.511 294 M N 0.117 119.650 119.600 -0.113 0.000 2.433 294 M HA 0.323 4.803 4.480 0.000 0.000 0.290 294 M C -0.972 175.256 176.300 -0.120 0.000 1.173 294 M CA -0.732 54.479 55.300 -0.147 0.000 0.905 294 M CB 2.017 34.450 32.600 -0.278 0.000 1.692 294 M HN 0.109 nan 8.290 nan 0.000 0.462 295 D N 1.936 122.283 120.400 -0.087 0.000 2.399 295 D HA 0.204 4.844 4.640 0.000 0.000 0.241 295 D C -0.148 176.092 176.300 -0.100 0.000 1.133 295 D CA 0.707 54.674 54.000 -0.055 0.000 0.890 295 D CB 0.904 41.682 40.800 -0.037 0.000 1.201 295 D HN 0.405 nan 8.370 nan 0.000 0.432 296 T N 2.373 116.889 114.554 -0.065 0.000 2.729 296 T HA 0.316 4.666 4.350 0.000 0.000 0.296 296 T C 0.753 175.371 174.700 -0.137 0.000 0.928 296 T CA -0.447 61.590 62.100 -0.105 0.000 1.045 296 T CB 0.179 69.031 68.868 -0.027 0.000 0.902 296 T HN 0.142 nan 8.240 nan 0.000 0.500 297 I N 3.991 124.455 120.570 -0.177 0.000 2.533 297 I HA 0.242 4.412 4.170 0.000 0.000 0.284 297 I C 0.462 176.421 176.117 -0.263 0.000 1.109 297 I CA -0.374 60.798 61.300 -0.214 0.000 1.412 297 I CB 0.704 38.569 38.000 -0.225 0.000 1.396 297 I HN 0.327 nan 8.210 nan 0.000 0.543 298 V N 7.364 127.025 119.914 -0.422 0.000 2.444 298 V HA 0.603 4.723 4.120 0.000 0.000 0.294 298 V C -0.521 175.208 176.094 -0.609 0.000 1.022 298 V CA -0.435 61.540 62.300 -0.542 0.000 0.850 298 V CB 1.505 32.865 31.823 -0.771 0.000 0.992 298 V HN 0.552 nan 8.190 nan 0.000 0.426 299 I N 5.829 126.183 120.570 -0.360 0.000 2.441 299 I HA 0.630 4.800 4.170 0.000 0.000 0.295 299 I C 0.097 176.031 176.117 -0.304 0.000 0.994 299 I CA -0.747 60.397 61.300 -0.260 0.000 1.144 299 I CB 1.905 39.807 38.000 -0.162 0.000 1.314 299 I HN 0.684 nan 8.210 nan 0.000 0.445 300 R N 5.983 126.321 120.500 -0.270 0.000 2.358 300 R HA 0.556 4.896 4.340 0.000 0.000 0.309 300 R C -1.748 174.377 176.300 -0.291 0.000 1.026 300 R CA -0.447 55.355 56.100 -0.497 0.000 0.909 300 R CB 1.272 31.236 30.300 -0.559 0.000 1.153 300 R HN 0.500 nan 8.270 nan 0.000 0.515 301 V N 3.478 123.219 119.914 -0.288 0.000 2.465 301 V HA 0.334 4.454 4.120 0.000 0.000 0.279 301 V C 0.112 176.050 176.094 -0.259 0.000 1.045 301 V CA -0.402 61.707 62.300 -0.319 0.000 0.938 301 V CB 1.464 32.845 31.823 -0.736 0.000 0.986 301 V HN 0.846 nan 8.190 nan 0.000 0.467 302 S N 3.895 119.475 115.700 -0.199 0.000 2.521 302 S HA 0.879 5.349 4.470 0.000 0.000 0.295 302 S C -0.611 173.900 174.600 -0.150 0.000 1.098 302 S CA -0.333 57.786 58.200 -0.135 0.000 0.999 302 S CB 1.935 65.079 63.200 -0.094 0.000 1.034 302 S HN 1.272 nan 8.310 nan 0.000 0.483 303 A N 4.766 127.520 122.820 -0.109 0.000 2.330 303 A HA 0.872 5.192 4.320 0.000 0.000 0.313 303 A C -2.528 175.019 177.584 -0.062 0.000 1.124 303 A CA -1.923 50.043 52.037 -0.119 0.000 0.774 303 A CB 0.930 19.872 19.000 -0.096 0.000 1.198 303 A HN 0.704 nan 8.150 nan 0.000 0.465 304 P HA 0.228 nan 4.420 nan 0.000 0.323 304 P C 0.195 177.475 177.300 -0.034 0.000 1.309 304 P CA -0.163 62.914 63.100 -0.038 0.000 0.739 304 P CB 0.619 32.297 31.700 -0.036 0.000 1.454 305 E N -0.023 120.160 120.200 -0.028 0.000 4.410 305 E HA -0.043 4.307 4.350 0.000 0.000 0.581 305 E C 1.860 178.442 176.600 -0.030 0.000 0.467 305 E CA 0.889 57.275 56.400 -0.024 0.000 3.898 305 E CB -1.314 28.374 29.700 -0.020 0.000 2.325 305 E HN 0.643 nan 8.360 nan 0.000 0.307 306 G N 0.527 109.311 108.800 -0.028 0.000 3.315 306 G HA2 -0.067 3.893 3.960 0.000 0.000 0.197 306 G HA3 -0.067 3.893 3.960 0.000 0.000 0.197 306 G C 0.276 175.153 174.900 -0.038 0.000 1.190 306 G CA 0.935 46.017 45.100 -0.029 0.000 0.918 306 G HN 0.384 nan 8.290 nan 0.000 0.569 307 A N -0.720 122.073 122.820 -0.045 0.000 2.304 307 A HA 0.658 4.978 4.320 0.000 0.000 0.301 307 A C -0.242 177.316 177.584 -0.042 0.000 1.132 307 A CA -0.466 51.537 52.037 -0.056 0.000 0.819 307 A CB 1.708 20.662 19.000 -0.077 0.000 1.094 307 A HN 0.459 nan 8.150 nan 0.000 0.492 308 V N 3.703 123.601 119.914 -0.027 0.000 2.266 308 V HA 0.226 4.346 4.120 0.000 0.000 0.271 308 V C -0.637 175.457 176.094 -0.001 0.000 1.032 308 V CA -0.857 61.444 62.300 0.001 0.000 0.806 308 V CB 0.400 32.242 31.823 0.032 0.000 1.052 308 V HN 0.759 nan 8.190 nan 0.000 0.449 309 N N 2.915 121.561 118.700 -0.090 0.000 2.527 309 N HA 0.404 5.144 4.740 0.000 0.000 0.236 309 N C -0.277 175.298 175.510 0.108 0.000 0.999 309 N CA -0.037 52.849 53.050 -0.272 0.000 0.935 309 N CB 1.695 39.557 38.487 -1.043 0.000 1.132 309 N HN 0.558 nan 8.380 nan 0.000 0.511 310 S N 0.666 116.544 115.700 0.296 0.000 2.501 310 S HA 0.931 5.401 4.470 0.000 0.000 0.301 310 S C -0.111 174.764 174.600 0.459 0.000 1.096 310 S CA -0.694 57.697 58.200 0.318 0.000 1.063 310 S CB 1.984 65.303 63.200 0.197 0.000 1.042 310 S HN 0.670 nan 8.310 nan 0.000 0.494 311 A N 1.892 124.937 122.820 0.375 0.000 2.493 311 A HA 0.793 5.113 4.320 0.000 0.000 0.300 311 A C -1.851 175.868 177.584 0.225 0.000 1.152 311 A CA -0.709 51.525 52.037 0.328 0.000 0.643 311 A CB 0.743 20.002 19.000 0.430 0.000 1.316 311 A HN 0.701 nan 8.150 nan 0.000 0.469 312 I N 1.149 121.856 120.570 0.228 0.000 2.418 312 I HA 0.384 4.554 4.170 0.000 0.000 0.287 312 I C -0.778 175.482 176.117 0.237 0.000 1.008 312 I CA -0.398 61.028 61.300 0.209 0.000 1.104 312 I CB 1.565 39.697 38.000 0.220 0.000 1.264 312 I HN 0.628 nan 8.210 nan 0.000 0.438 313 L N 7.583 128.904 121.223 0.163 0.000 2.307 313 L HA 0.522 4.862 4.340 0.000 0.000 0.282 313 L C -0.671 176.311 176.870 0.187 0.000 1.051 313 L CA -0.292 54.616 54.840 0.114 0.000 0.804 313 L CB 1.033 43.068 42.059 -0.040 0.000 1.197 313 L HN 0.578 nan 8.230 nan 0.000 0.431 314 K N 4.247 124.810 120.400 0.272 0.000 2.482 314 K HA 0.790 5.110 4.320 0.000 0.000 0.251 314 K C -1.751 175.136 176.600 0.478 0.000 0.936 314 K CA -0.527 56.001 56.287 0.402 0.000 0.791 314 K CB 2.002 34.811 32.500 0.515 0.000 1.213 314 K HN 0.730 nan 8.250 nan 0.000 0.428 315 A N 3.481 126.597 122.820 0.492 0.000 2.475 315 A HA 0.845 5.165 4.320 0.000 0.000 0.301 315 A C -2.036 176.002 177.584 0.756 0.000 1.059 315 A CA -0.770 51.509 52.037 0.404 0.000 0.710 315 A CB 0.628 19.726 19.000 0.165 0.000 1.288 315 A HN 0.857 nan 8.150 nan 0.000 0.408 316 W N 0.194 121.713 121.300 0.365 0.000 3.025 316 W HA 0.771 5.431 4.660 -0.000 0.000 0.343 316 W C -0.671 175.956 176.519 0.181 0.000 1.246 316 W CA -0.267 57.262 57.345 0.307 0.000 1.178 316 W CB 0.828 30.402 29.460 0.192 0.000 1.463 316 W HN 1.399 nan 8.180 nan 0.000 0.578 317 S N 0.262 116.069 115.700 0.178 0.000 2.556 317 S HA 0.500 4.970 4.470 0.000 0.000 0.280 317 S C -1.815 172.859 174.600 0.124 0.000 1.141 317 S CA -0.866 57.391 58.200 0.096 0.000 0.883 317 S CB 0.960 64.240 63.200 0.132 0.000 1.103 317 S HN 0.946 nan 8.310 nan 0.000 0.453 318 c N 3.326 122.016 118.600 0.148 0.000 2.307 318 c HA 0.854 5.424 4.570 0.000 0.000 0.340 318 c C 0.048 174.185 174.090 0.078 0.000 1.275 318 c CA -0.360 56.036 56.329 0.111 0.000 1.811 318 c CB -0.766 41.820 42.510 0.127 0.000 2.372 318 c HN 0.859 nan 8.230 nan 0.000 0.531 319 I N 3.275 123.820 120.570 -0.042 0.000 2.752 319 I HA 0.483 4.653 4.170 0.000 0.000 0.295 319 I C -1.004 174.967 176.117 -0.243 0.000 1.219 319 I CA -0.233 60.942 61.300 -0.208 0.000 1.030 319 I CB 1.782 39.475 38.000 -0.511 0.000 1.259 319 I HN 0.606 nan 8.210 nan 0.000 0.423 320 E N 5.399 125.487 120.200 -0.186 0.000 2.151 320 E HA 0.451 4.801 4.350 0.000 0.000 0.275 320 E C -1.951 174.670 176.600 0.035 0.000 0.936 320 E CA -0.554 55.837 56.400 -0.015 0.000 0.777 320 E CB 1.533 31.284 29.700 0.085 0.000 1.108 320 E HN 0.519 nan 8.360 nan 0.000 0.401 321 Y N 1.549 121.949 120.300 0.167 0.000 2.485 321 Y HA 0.412 4.962 4.550 0.000 0.000 0.345 321 Y C 0.173 176.105 175.900 0.053 0.000 0.998 321 Y CA -1.341 56.844 58.100 0.141 0.000 1.059 321 Y CB 1.292 39.797 38.460 0.075 0.000 1.234 321 Y HN 0.224 nan 8.280 nan 0.000 0.461 322 R N 3.876 124.455 120.500 0.132 0.000 2.220 322 R HA 0.242 4.582 4.340 0.000 0.000 0.340 322 R C -2.768 173.561 176.300 0.047 0.000 1.076 322 R CA -2.449 53.639 56.100 -0.021 0.000 0.920 322 R CB 0.036 30.188 30.300 -0.247 0.000 1.062 322 R HN 0.385 nan 8.270 nan 0.000 0.469 323 P HA 0.126 nan 4.420 nan 0.000 0.279 323 P C -0.853 176.573 177.300 0.210 0.000 1.239 323 P CA -0.481 62.688 63.100 0.115 0.000 0.789 323 P CB 0.992 32.751 31.700 0.098 0.000 0.933 324 N N 3.870 122.636 118.700 0.109 0.000 2.472 324 N HA 0.171 4.911 4.740 0.000 0.000 0.277 324 N C -1.575 173.880 175.510 -0.091 0.000 1.081 324 N CA -1.473 51.589 53.050 0.020 0.000 0.973 324 N CB 0.406 38.871 38.487 -0.036 0.000 1.105 324 N HN 0.309 nan 8.380 nan 0.000 0.470 325 P HA -0.278 nan 4.420 nan 0.000 0.218 325 P C 0.733 177.765 177.300 -0.446 0.000 1.150 325 P CA 1.235 63.919 63.100 -0.693 0.000 0.841 325 P CB 0.095 31.530 31.700 -0.441 0.000 0.784 326 N N -0.339 118.219 118.700 -0.236 0.000 2.300 326 N HA -0.031 4.709 4.740 0.000 0.000 0.179 326 N C 0.747 176.177 175.510 -0.134 0.000 1.016 326 N CA 0.410 53.360 53.050 -0.166 0.000 0.876 326 N CB -0.865 37.554 38.487 -0.114 0.000 0.979 326 N HN -0.028 nan 8.380 nan 0.000 0.432 327 A N 1.052 123.806 122.820 -0.110 0.000 2.586 327 A HA 0.049 4.369 4.320 0.000 0.000 0.231 327 A C 1.150 178.687 177.584 -0.079 0.000 1.055 327 A CA 0.115 52.104 52.037 -0.080 0.000 0.756 327 A CB 0.143 19.111 19.000 -0.053 0.000 0.988 327 A HN 0.229 nan 8.150 nan 0.000 0.509 328 M N 2.289 121.835 119.600 -0.090 0.000 2.581 328 M HA 0.107 4.587 4.480 0.000 0.000 0.224 328 M C 0.953 177.153 176.300 -0.166 0.000 1.171 328 M CA 0.778 56.009 55.300 -0.115 0.000 0.993 328 M CB -0.958 31.590 32.600 -0.087 0.000 1.685 328 M HN 0.802 nan 8.290 nan 0.000 0.479 329 L N -3.833 117.319 121.223 -0.118 0.000 3.086 329 L HA 0.204 4.544 4.340 0.000 0.000 0.274 329 L C 1.591 178.420 176.870 -0.069 0.000 1.184 329 L CA 0.010 54.789 54.840 -0.101 0.000 1.002 329 L CB -0.500 41.568 42.059 0.015 0.000 1.383 329 L HN 0.021 nan 8.230 nan 0.000 0.582 330 Y N 1.763 121.953 120.300 -0.184 0.000 2.421 330 Y HA -0.124 4.426 4.550 0.000 0.000 0.292 330 Y C 2.253 178.060 175.900 -0.156 0.000 1.136 330 Y CA 1.645 59.666 58.100 -0.133 0.000 1.255 330 Y CB 0.095 38.487 38.460 -0.112 0.000 0.991 330 Y HN 0.351 nan 8.280 nan 0.000 0.552 331 Q N -0.702 119.034 119.800 -0.106 0.000 2.291 331 Q HA -0.095 4.245 4.340 0.000 0.000 0.205 331 Q C 1.524 177.420 176.000 -0.174 0.000 0.970 331 Q CA 1.577 57.268 55.803 -0.186 0.000 0.876 331 Q CB -0.370 28.166 28.738 -0.336 0.000 0.935 331 Q HN 0.624 nan 8.270 nan 0.000 0.455 332 F N -0.473 119.452 119.950 -0.040 0.000 2.664 332 F HA 0.163 4.690 4.527 0.000 0.000 0.296 332 F C 1.572 177.303 175.800 -0.116 0.000 1.125 332 F CA -0.398 57.572 58.000 -0.051 0.000 1.444 332 F CB -0.028 38.950 39.000 -0.037 0.000 1.114 332 F HN 0.066 nan 8.300 nan 0.000 0.576 333 G N -0.425 108.323 108.800 -0.087 0.000 2.683 333 G HA2 0.344 4.304 3.960 0.000 0.000 0.260 333 G HA3 0.344 4.304 3.960 0.000 0.000 0.260 333 G C -0.939 173.790 174.900 -0.284 0.000 1.238 333 G CA 0.103 44.999 45.100 -0.341 0.000 0.934 333 G HN 0.477 nan 8.290 nan 0.000 0.534 334 H N -3.199 115.815 119.070 -0.093 0.000 2.954 334 H HA 0.420 4.976 4.556 0.000 0.000 0.262 334 H C -1.555 173.727 175.328 -0.076 0.000 1.515 334 H CA -1.032 54.971 56.048 -0.076 0.000 1.179 334 H CB 0.255 29.994 29.762 -0.038 0.000 1.888 334 H HN 0.325 nan 8.280 nan 0.000 0.645 335 D N 0.397 120.947 120.400 0.250 0.000 2.210 335 D HA 0.254 4.894 4.640 0.000 0.000 0.249 335 D C -0.046 176.345 176.300 0.153 0.000 1.078 335 D CA -0.295 53.764 54.000 0.097 0.000 0.875 335 D CB 1.892 42.675 40.800 -0.028 0.000 1.175 335 D HN 0.491 nan 8.370 nan 0.000 0.440 336 S N 2.472 118.191 115.700 0.031 0.000 2.560 336 S HA 0.134 4.604 4.470 0.000 0.000 0.284 336 S C -2.208 172.340 174.600 -0.086 0.000 1.327 336 S CA -1.024 57.193 58.200 0.029 0.000 1.055 336 S CB 0.469 63.687 63.200 0.030 0.000 0.868 336 S HN 0.242 nan 8.310 nan 0.000 0.506 337 P HA 0.266 nan 4.420 nan 0.000 0.272 337 P C -2.697 174.527 177.300 -0.127 0.000 1.223 337 P CA -1.649 61.380 63.100 -0.118 0.000 0.784 337 P CB -0.210 31.418 31.700 -0.121 0.000 0.923 338 P HA 0.030 nan 4.420 nan 0.000 0.272 338 P C 0.060 177.309 177.300 -0.086 0.000 1.230 338 P CA -0.362 62.683 63.100 -0.091 0.000 0.788 338 P CB 0.419 32.078 31.700 -0.068 0.000 0.949 339 L N 2.110 123.291 121.223 -0.069 0.000 2.601 339 L HA 0.043 4.383 4.340 0.000 0.000 0.277 339 L C 0.027 176.873 176.870 -0.040 0.000 1.219 339 L CA 1.061 55.866 54.840 -0.058 0.000 0.915 339 L CB -1.095 40.945 42.059 -0.032 0.000 1.160 339 L HN 0.311 nan 8.230 nan 0.000 0.494 340 D N 3.543 123.920 120.400 -0.039 0.000 2.400 340 D HA 0.142 4.782 4.640 0.000 0.000 0.272 340 D C 0.745 177.060 176.300 0.025 0.000 1.220 340 D CA -0.242 53.757 54.000 -0.001 0.000 0.897 340 D CB 0.549 41.355 40.800 0.010 0.000 1.134 340 D HN 0.615 nan 8.370 nan 0.000 0.507 341 E N 0.973 121.189 120.200 0.027 0.000 2.253 341 E HA -0.156 4.194 4.350 0.000 0.000 0.202 341 E C 1.615 178.257 176.600 0.070 0.000 1.014 341 E CA 1.009 57.435 56.400 0.045 0.000 0.823 341 E CB 0.362 30.084 29.700 0.037 0.000 0.736 341 E HN 0.422 nan 8.360 nan 0.000 0.478 342 V N 0.883 120.839 119.914 0.071 0.000 2.256 342 V HA -0.170 3.950 4.120 0.000 0.000 0.240 342 V C 2.491 178.665 176.094 0.134 0.000 1.036 342 V CA 1.609 63.962 62.300 0.089 0.000 1.008 342 V CB -1.080 30.788 31.823 0.075 0.000 0.648 342 V HN 0.242 nan 8.190 nan 0.000 0.453 343 A N 0.295 123.206 122.820 0.152 0.000 1.927 343 A HA -0.222 4.098 4.320 0.000 0.000 0.220 343 A C 2.233 180.010 177.584 0.321 0.000 1.185 343 A CA 2.189 54.372 52.037 0.242 0.000 0.639 343 A CB -0.782 18.379 19.000 0.269 0.000 0.820 343 A HN 0.517 nan 8.150 nan 0.000 0.451 344 L N -1.182 120.183 121.223 0.237 0.000 2.079 344 L HA -0.238 4.102 4.340 0.000 0.000 0.210 344 L C 2.935 180.006 176.870 0.336 0.000 1.081 344 L CA 1.528 56.535 54.840 0.279 0.000 0.752 344 L CB -0.678 41.470 42.059 0.147 0.000 0.896 344 L HN 0.486 nan 8.230 nan 0.000 0.433 345 Q N -0.222 119.717 119.800 0.230 0.000 2.083 345 Q HA -0.152 4.188 4.340 0.000 0.000 0.198 345 Q C 2.184 178.298 176.000 0.190 0.000 0.969 345 Q CA 1.098 57.014 55.803 0.190 0.000 0.838 345 Q CB 0.079 28.890 28.738 0.121 0.000 0.900 345 Q HN 0.448 nan 8.270 nan 0.000 0.436 346 E N 0.021 120.335 120.200 0.190 0.000 2.051 346 E HA -0.187 4.163 4.350 0.000 0.000 0.192 346 E C 1.777 178.487 176.600 0.184 0.000 0.991 346 E CA 0.792 57.275 56.400 0.138 0.000 0.799 346 E CB -0.702 29.075 29.700 0.128 0.000 0.748 346 E HN 0.375 nan 8.360 nan 0.000 0.449 347 Y N 2.016 122.445 120.300 0.215 0.000 2.002 347 Y HA -0.348 4.202 4.550 -0.000 0.000 0.268 347 Y C 2.478 178.557 175.900 0.299 0.000 1.177 347 Y CA 2.557 60.865 58.100 0.347 0.000 1.111 347 Y CB -0.324 38.406 38.460 0.449 0.000 0.952 347 Y HN -0.087 nan 8.280 nan 0.000 0.491 348 R N -0.362 120.329 120.500 0.319 0.000 2.105 348 R HA -0.136 4.204 4.340 0.000 0.000 0.239 348 R C 2.372 178.676 176.300 0.008 0.000 1.135 348 R CA 2.074 58.249 56.100 0.125 0.000 0.967 348 R CB -0.967 29.455 30.300 0.204 0.000 0.861 348 R HN 0.429 nan 8.270 nan 0.000 0.442 349 T N -0.294 114.270 114.554 0.016 0.000 2.732 349 T HA -0.062 4.288 4.350 0.000 0.000 0.261 349 T C 1.856 176.482 174.700 -0.124 0.000 1.040 349 T CA 1.379 63.456 62.100 -0.039 0.000 1.145 349 T CB -0.231 68.624 68.868 -0.021 0.000 0.866 349 T HN -0.044 nan 8.240 nan 0.000 0.427 350 V N 2.110 121.891 119.914 -0.222 0.000 2.252 350 V HA -0.242 3.878 4.120 0.000 0.000 0.249 350 V C 2.909 178.792 176.094 -0.351 0.000 1.056 350 V CA 1.853 63.895 62.300 -0.430 0.000 1.022 350 V CB -1.436 29.820 31.823 -0.946 0.000 0.641 350 V HN 0.547 nan 8.190 nan 0.000 0.445 351 A N 1.387 124.053 122.820 -0.256 0.000 1.894 351 A HA -0.367 3.954 4.320 0.000 0.000 0.220 351 A C 2.309 179.852 177.584 -0.069 0.000 1.237 351 A CA 3.161 55.157 52.037 -0.069 0.000 0.660 351 A CB -0.686 18.207 19.000 -0.179 0.000 0.835 351 A HN 0.746 nan 8.150 nan 0.000 0.461 352 R N -1.214 119.242 120.500 -0.074 0.000 2.236 352 R HA 0.155 4.495 4.340 0.000 0.000 0.208 352 R C 1.827 178.097 176.300 -0.050 0.000 1.036 352 R CA 1.527 57.599 56.100 -0.047 0.000 1.001 352 R CB -0.408 29.874 30.300 -0.030 0.000 0.896 352 R HN 0.318 nan 8.270 nan 0.000 0.464 353 S N 0.823 116.476 115.700 -0.079 0.000 2.406 353 S HA 0.174 4.644 4.470 0.000 0.000 0.224 353 S C 0.671 175.231 174.600 -0.067 0.000 1.030 353 S CA 0.035 58.189 58.200 -0.076 0.000 0.958 353 S CB -0.102 63.037 63.200 -0.102 0.000 0.811 353 S HN 0.168 nan 8.310 nan 0.000 0.489 354 L N 3.425 124.599 121.223 -0.082 0.000 2.506 354 L HA 0.134 4.474 4.340 0.000 0.000 0.281 354 L C -1.750 175.108 176.870 -0.019 0.000 1.228 354 L CA -1.277 53.533 54.840 -0.050 0.000 0.850 354 L CB -0.210 41.827 42.059 -0.036 0.000 1.110 354 L HN 0.156 nan 8.230 nan 0.000 0.496 355 P HA 0.076 nan 4.420 nan 0.000 0.274 355 P C 0.922 178.229 177.300 0.011 0.000 1.256 355 P CA -0.548 62.564 63.100 0.020 0.000 0.795 355 P CB 0.997 32.724 31.700 0.044 0.000 1.038 356 V N 0.107 120.044 119.914 0.037 0.000 2.250 356 V HA -0.150 3.970 4.120 0.000 0.000 0.250 356 V C 1.344 177.394 176.094 -0.073 0.000 1.060 356 V CA 2.768 65.081 62.300 0.022 0.000 1.030 356 V CB -1.376 30.509 31.823 0.103 0.000 0.643 356 V HN 0.944 nan 8.190 nan 0.000 0.445 357 A N -1.335 121.420 122.820 -0.109 0.000 2.581 357 A HA 0.741 5.061 4.320 0.000 0.000 0.290 357 A C -1.078 176.311 177.584 -0.325 0.000 1.119 357 A CA 0.179 51.988 52.037 -0.381 0.000 0.670 357 A CB 1.844 20.379 19.000 -0.776 0.000 1.280 357 A HN 0.946 nan 8.150 nan 0.000 0.425 358 V N -1.192 118.510 119.914 -0.353 0.000 3.078 358 V HA 0.808 4.928 4.120 0.000 0.000 0.311 358 V C -0.018 176.042 176.094 -0.056 0.000 1.138 358 V CA -0.667 61.599 62.300 -0.057 0.000 1.007 358 V CB 1.283 33.158 31.823 0.086 0.000 1.045 358 V HN 2.010 nan 8.190 nan 0.000 0.432 359 I N 2.821 123.493 120.570 0.171 0.000 2.880 359 I HA 0.460 4.630 4.170 0.000 0.000 0.296 359 I C 1.518 177.670 176.117 0.058 0.000 1.220 359 I CA 1.224 62.620 61.300 0.160 0.000 1.435 359 I CB 0.715 38.799 38.000 0.141 0.000 1.339 359 I HN 1.087 nan 8.210 nan 0.000 0.583 360 A N 6.299 129.120 122.820 0.003 0.000 1.873 360 A HA -0.141 4.179 4.320 0.000 0.000 0.218 360 A C 2.283 179.928 177.584 0.101 0.000 1.193 360 A CA 2.516 54.548 52.037 -0.008 0.000 0.629 360 A CB -1.553 17.379 19.000 -0.114 0.000 0.826 360 A HN 1.283 nan 8.150 nan 0.000 0.447 361 A N -1.274 121.593 122.820 0.080 0.000 2.032 361 A HA -0.249 4.071 4.320 0.000 0.000 0.221 361 A C 2.019 179.639 177.584 0.060 0.000 1.165 361 A CA 2.018 54.101 52.037 0.078 0.000 0.645 361 A CB -0.495 18.534 19.000 0.047 0.000 0.807 361 A HN 0.618 nan 8.150 nan 0.000 0.453 362 Q N -0.354 119.478 119.800 0.053 0.000 2.515 362 Q HA -0.043 4.297 4.340 0.000 0.000 0.214 362 Q C 1.776 177.774 176.000 -0.003 0.000 0.971 362 Q CA 1.214 57.039 55.803 0.038 0.000 0.952 362 Q CB -0.475 28.298 28.738 0.058 0.000 0.999 362 Q HN 0.809 nan 8.270 nan 0.000 0.524 363 T N -3.417 111.110 114.554 -0.044 0.000 2.904 363 T HA -0.013 4.337 4.350 0.000 0.000 0.267 363 T C 1.714 176.283 174.700 -0.218 0.000 1.059 363 T CA 0.919 62.861 62.100 -0.262 0.000 1.137 363 T CB -0.123 68.473 68.868 -0.454 0.000 0.879 363 T HN 0.276 nan 8.240 nan 0.000 0.467 364 A N 1.992 124.772 122.820 -0.067 0.000 1.898 364 A HA 0.061 4.381 4.320 0.000 0.000 0.216 364 A C 2.483 180.004 177.584 -0.105 0.000 1.181 364 A CA 1.737 53.765 52.037 -0.015 0.000 0.620 364 A CB -1.009 18.094 19.000 0.172 0.000 0.819 364 A HN 0.803 nan 8.150 nan 0.000 0.442 365 S N -1.514 114.161 115.700 -0.041 0.000 2.906 365 S HA 0.153 4.623 4.470 0.000 0.000 0.234 365 S C 1.175 175.746 174.600 -0.049 0.000 0.973 365 S CA 0.808 58.988 58.200 -0.034 0.000 1.036 365 S CB -0.199 62.997 63.200 -0.005 0.000 0.798 365 S HN 0.371 nan 8.310 nan 0.000 0.498 366 M N 1.122 120.672 119.600 -0.083 0.000 2.398 366 M HA 0.296 4.776 4.480 0.000 0.000 0.261 366 M C 1.595 177.928 176.300 0.055 0.000 1.125 366 M CA 0.777 56.075 55.300 -0.005 0.000 1.183 366 M CB -0.998 31.602 32.600 -0.001 0.000 1.322 366 M HN 0.637 nan 8.290 nan 0.000 0.467 367 W N 1.023 122.157 121.300 -0.276 0.000 2.318 367 W HA -0.317 4.343 4.660 0.000 0.000 0.313 367 W C 1.584 178.018 176.519 -0.141 0.000 1.221 367 W CA 1.801 59.012 57.345 -0.224 0.000 1.266 367 W CB -0.080 29.163 29.460 -0.362 0.000 1.150 367 W HN 0.246 nan 8.180 nan 0.000 0.496 368 E N 0.108 120.209 120.200 -0.165 0.000 2.118 368 E HA -0.252 4.098 4.350 0.000 0.000 0.195 368 E C 2.160 178.610 176.600 -0.250 0.000 0.992 368 E CA 1.561 57.802 56.400 -0.265 0.000 0.804 368 E CB -0.529 29.097 29.700 -0.123 0.000 0.741 368 E HN 0.208 nan 8.360 nan 0.000 0.458 369 R N -0.257 120.149 120.500 -0.157 0.000 2.081 369 R HA -0.123 4.217 4.340 0.000 0.000 0.235 369 R C 1.960 178.134 176.300 -0.209 0.000 1.131 369 R CA 1.409 57.427 56.100 -0.136 0.000 0.960 369 R CB -0.101 30.160 30.300 -0.064 0.000 0.856 369 R HN 0.101 nan 8.270 nan 0.000 0.436 370 V N 1.544 121.301 119.914 -0.262 0.000 2.244 370 V HA -0.233 3.887 4.120 0.000 0.000 0.244 370 V C 2.305 178.109 176.094 -0.484 0.000 1.042 370 V CA 1.712 63.795 62.300 -0.361 0.000 1.006 370 V CB -0.540 31.104 31.823 -0.297 0.000 0.641 370 V HN 0.303 nan 8.190 nan 0.000 0.446 371 K N 0.373 120.305 120.400 -0.780 0.000 2.077 371 K HA -0.275 4.045 4.320 0.000 0.000 0.213 371 K C 2.490 178.865 176.600 -0.375 0.000 1.051 371 K CA 2.064 57.935 56.287 -0.694 0.000 0.929 371 K CB -0.732 31.295 32.500 -0.788 0.000 0.715 371 K HN 0.482 nan 8.250 nan 0.000 0.451 372 S N 1.237 116.748 115.700 -0.314 0.000 2.378 372 S HA -0.181 4.289 4.470 0.000 0.000 0.221 372 S C 2.081 176.577 174.600 -0.174 0.000 1.037 372 S CA 1.677 59.755 58.200 -0.202 0.000 1.069 372 S CB -0.388 62.713 63.200 -0.165 0.000 1.006 372 S HN 0.285 nan 8.310 nan 0.000 0.423 373 I N 1.424 121.886 120.570 -0.181 0.000 2.300 373 I HA -0.223 3.947 4.170 0.000 0.000 0.252 373 I C 2.262 178.296 176.117 -0.138 0.000 1.119 373 I CA 1.313 62.522 61.300 -0.151 0.000 1.384 373 I CB -0.586 37.312 38.000 -0.170 0.000 1.062 373 I HN 0.370 nan 8.210 nan 0.000 0.426 374 I N 0.960 121.431 120.570 -0.166 0.000 2.127 374 I HA -0.313 3.857 4.170 0.000 0.000 0.241 374 I C 2.545 178.611 176.117 -0.086 0.000 1.075 374 I CA 1.781 63.008 61.300 -0.121 0.000 1.334 374 I CB -0.341 37.578 38.000 -0.135 0.000 1.040 374 I HN 0.185 nan 8.210 nan 0.000 0.405 375 K N 0.142 120.484 120.400 -0.097 0.000 2.155 375 K HA -0.014 4.306 4.320 0.000 0.000 0.203 375 K C 1.684 178.248 176.600 -0.060 0.000 1.052 375 K CA 0.940 57.184 56.287 -0.070 0.000 0.948 375 K CB -0.138 32.316 32.500 -0.076 0.000 0.728 375 K HN 0.074 nan 8.250 nan 0.000 0.448 376 S N 0.783 116.440 115.700 -0.071 0.000 2.981 376 S HA -0.018 4.452 4.470 0.000 0.000 0.235 376 S C 0.694 175.265 174.600 -0.048 0.000 0.983 376 S CA 0.608 58.773 58.200 -0.059 0.000 1.051 376 S CB -0.360 62.800 63.200 -0.067 0.000 0.814 376 S HN 0.419 nan 8.310 nan 0.000 0.518 377 S N -0.628 115.047 115.700 -0.042 0.000 5.707 377 S HA 0.341 4.811 4.470 0.000 0.000 0.128 377 S C 0.057 174.644 174.600 -0.022 0.000 1.212 377 S CA -0.601 57.581 58.200 -0.030 0.000 1.212 377 S CB 0.158 63.339 63.200 -0.032 0.000 2.049 377 S HN 0.222 nan 8.310 nan 0.000 0.680 378 L N 0.000 121.212 121.223 -0.018 0.000 2.949 378 L HA 0.000 4.340 4.340 0.000 0.000 0.249 378 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 378 L CB 0.000 42.061 42.059 0.003 0.000 0.961 378 L HN 0.000 nan 8.230 nan 0.000 0.502