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 3dup_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLSFLKHVQD CNTHDLSNFV RFVIEGRRVG WVRKALAQRL KAHGRVFDVT DATA SEQUENCE RDAVLLSASL RTPQSRTRAV ADVVDRLADE GVVPAPRGEL YRVNQSWGEP DATA SEQUENCE TLXLLDRAVV PTFGVRAYGV HLNGYVGAGA DLHLWIGRRS PDKSVAPGKL DATA SEQUENCE DNXVAGGQPA DLSLRQNLIK ECAEEADLPE ALARQAIPVG AITYCXESPA DATA SEQUENCE GIKPDTLFLY DLALPEDFRP HNTDGEXADF XLWPAAKVVE AVRTTEAFKF DATA SEQUENCE NVNLTVIDFA IRHGLIDPDN EPDYQEILAG LRGR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.551 174.600 -0.081 0.000 1.055 0 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 0 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 1 L N 2.666 123.831 121.223 -0.096 0.000 2.421 1 L HA 0.825 5.167 4.340 0.004 0.000 0.263 1 L C 0.594 177.358 176.870 -0.177 0.000 1.122 1 L CA -0.191 54.556 54.840 -0.154 0.000 0.804 1 L CB 1.544 43.527 42.059 -0.127 0.000 1.150 1 L HN 0.628 nan 8.230 nan 0.000 0.457 2 S N -0.616 114.943 115.700 -0.235 0.000 2.611 2 S HA 0.412 4.884 4.470 0.004 0.000 0.268 2 S C 0.315 174.854 174.600 -0.103 0.000 1.156 2 S CA -0.799 57.272 58.200 -0.214 0.000 0.817 2 S CB 0.547 63.664 63.200 -0.137 0.000 1.122 2 S HN 0.310 nan 8.310 nan 0.000 0.466 3 F N 0.595 120.557 119.950 0.021 0.000 2.095 3 F HA 0.019 4.548 4.527 0.004 0.000 0.298 3 F C 2.257 178.079 175.800 0.037 0.000 1.104 3 F CA 1.294 59.338 58.000 0.073 0.000 1.232 3 F CB -0.971 38.053 39.000 0.041 0.000 0.987 3 F HN 0.547 nan 8.300 nan 0.000 0.475 4 L N 0.515 121.853 121.223 0.192 0.000 2.046 4 L HA -0.184 4.158 4.340 0.004 0.000 0.208 4 L C 2.367 179.265 176.870 0.046 0.000 1.077 4 L CA 1.880 56.779 54.840 0.098 0.000 0.747 4 L CB -0.903 41.193 42.059 0.062 0.000 0.896 4 L HN 0.077 nan 8.230 nan 0.000 0.432 5 K N -1.628 118.761 120.400 -0.018 0.000 2.057 5 K HA -0.226 4.096 4.320 0.004 0.000 0.207 5 K C 2.167 178.742 176.600 -0.042 0.000 1.049 5 K CA 1.472 57.718 56.287 -0.069 0.000 0.931 5 K CB -0.211 32.202 32.500 -0.146 0.000 0.714 5 K HN 0.505 nan 8.250 nan 0.000 0.440 6 H N 0.047 119.149 119.070 0.053 0.000 2.352 6 H HA -0.106 4.452 4.556 0.004 0.000 0.299 6 H C 2.259 177.596 175.328 0.016 0.000 1.097 6 H CA 1.540 57.616 56.048 0.046 0.000 1.311 6 H CB -0.305 29.499 29.762 0.070 0.000 1.377 6 H HN 0.014 nan 8.280 nan 0.000 0.504 7 V N 1.101 121.102 119.914 0.146 0.000 2.358 7 V HA -0.240 3.883 4.120 0.004 0.000 0.246 7 V C 2.453 178.576 176.094 0.050 0.000 1.047 7 V CA 1.643 63.986 62.300 0.070 0.000 1.035 7 V CB -0.463 31.392 31.823 0.052 0.000 0.658 7 V HN 0.388 nan 8.190 nan 0.000 0.452 8 Q N -0.502 119.322 119.800 0.040 0.000 2.084 8 Q HA -0.224 4.118 4.340 0.004 0.000 0.202 8 Q C 2.095 178.104 176.000 0.015 0.000 0.978 8 Q CA 1.745 57.559 55.803 0.018 0.000 0.844 8 Q CB -0.230 28.509 28.738 0.001 0.000 0.898 8 Q HN 0.612 nan 8.270 nan 0.000 0.426 9 D N -0.012 120.404 120.400 0.025 0.000 2.104 9 D HA -0.153 4.490 4.640 0.004 0.000 0.194 9 D C 1.677 177.987 176.300 0.016 0.000 0.994 9 D CA 0.989 55.002 54.000 0.023 0.000 0.830 9 D CB -0.321 40.515 40.800 0.060 0.000 0.959 9 D HN 0.283 nan 8.370 nan 0.000 0.452 10 C N 0.830 120.137 119.300 0.011 0.000 2.491 10 C HA 0.054 4.517 4.460 0.004 0.000 0.277 10 C C 1.442 176.487 174.990 0.092 0.000 1.455 10 C CA -0.025 58.963 59.018 -0.050 0.000 1.758 10 C CB -0.975 26.608 27.740 -0.262 0.000 1.745 10 C HN 0.259 nan 8.230 nan 0.000 0.558 11 N N -0.030 118.730 118.700 0.101 0.000 2.291 11 N HA 0.049 4.792 4.740 0.004 0.000 0.244 11 N C -0.409 175.147 175.510 0.076 0.000 1.216 11 N CA 0.187 53.333 53.050 0.159 0.000 0.879 11 N CB 0.622 39.183 38.487 0.124 0.000 1.167 11 N HN 0.352 nan 8.380 nan 0.000 0.515 12 T N 2.322 116.900 114.554 0.039 0.000 2.728 12 T HA 0.223 4.575 4.350 0.004 0.000 0.296 12 T C -0.131 174.562 174.700 -0.012 0.000 0.940 12 T CA -0.128 61.935 62.100 -0.061 0.000 1.013 12 T CB 0.447 69.288 68.868 -0.044 0.000 0.912 12 T HN 0.285 nan 8.240 nan 0.000 0.484 13 H N 1.101 120.130 119.070 -0.068 0.000 3.037 13 H HA 0.588 5.146 4.556 0.003 0.000 0.355 13 H C -1.966 173.288 175.328 -0.123 0.000 1.263 13 H CA -1.012 54.965 56.048 -0.118 0.000 1.129 13 H CB 2.042 31.690 29.762 -0.190 0.000 1.861 13 H HN 0.427 nan 8.280 nan 0.000 0.546 14 D N 1.998 122.399 120.400 0.002 0.000 2.575 14 D HA 0.204 4.847 4.640 0.004 0.000 0.250 14 D C 0.132 176.434 176.300 0.003 0.000 1.279 14 D CA -0.566 53.427 54.000 -0.011 0.000 0.925 14 D CB 1.491 42.299 40.800 0.015 0.000 1.261 14 D HN 0.583 nan 8.370 nan 0.000 0.567 15 L N 2.560 123.731 121.223 -0.086 0.000 2.591 15 L HA 0.024 4.366 4.340 0.004 0.000 0.228 15 L C 2.189 179.115 176.870 0.093 0.000 1.133 15 L CA 0.241 54.960 54.840 -0.202 0.000 0.880 15 L CB -0.092 41.595 42.059 -0.621 0.000 1.033 15 L HN 0.353 nan 8.230 nan 0.000 0.450 16 S N -1.101 114.663 115.700 0.108 0.000 2.423 16 S HA -0.197 4.275 4.470 0.004 0.000 0.231 16 S C 1.535 176.192 174.600 0.095 0.000 1.014 16 S CA 1.016 59.267 58.200 0.086 0.000 0.965 16 S CB -0.360 62.866 63.200 0.044 0.000 0.785 16 S HN 0.567 nan 8.310 nan 0.000 0.495 17 N N -0.322 118.446 118.700 0.114 0.000 2.314 17 N HA 0.204 4.947 4.740 0.004 0.000 0.200 17 N C -1.163 174.185 175.510 -0.269 0.000 1.135 17 N CA -0.148 52.846 53.050 -0.093 0.000 0.835 17 N CB 0.192 38.559 38.487 -0.200 0.000 0.989 17 N HN 0.341 nan 8.380 nan 0.000 0.478 18 F N 0.199 120.159 119.950 0.017 0.000 2.561 18 F HA 0.418 4.947 4.527 0.003 0.000 0.321 18 F C 0.243 176.159 175.800 0.193 0.000 1.065 18 F CA -1.120 56.935 58.000 0.091 0.000 0.934 18 F CB 1.597 40.651 39.000 0.091 0.000 1.215 18 F HN -0.289 nan 8.300 nan 0.000 0.471 19 V N -0.466 119.705 119.914 0.429 0.000 2.864 19 V HA 0.667 4.789 4.120 0.004 0.000 0.314 19 V C -0.360 175.991 176.094 0.428 0.000 1.073 19 V CA -1.508 61.017 62.300 0.376 0.000 0.956 19 V CB 1.671 33.613 31.823 0.199 0.000 1.023 19 V HN 0.706 nan 8.190 nan 0.000 0.435 20 R N 2.173 122.836 120.500 0.272 0.000 2.585 20 R HA 0.276 4.618 4.340 0.004 0.000 0.275 20 R C -0.689 175.674 176.300 0.105 0.000 1.018 20 R CA 0.169 56.238 56.100 -0.052 0.000 1.072 20 R CB 0.118 30.351 30.300 -0.111 0.000 0.953 20 R HN 0.718 nan 8.270 nan 0.000 0.419 21 F N 4.123 123.987 119.950 -0.143 0.000 2.411 21 F HA 0.407 4.936 4.527 0.003 0.000 0.352 21 F C -0.907 174.864 175.800 -0.048 0.000 1.123 21 F CA -1.236 56.762 58.000 -0.002 0.000 1.044 21 F CB 0.925 39.987 39.000 0.104 0.000 1.135 21 F HN 0.100 nan 8.300 nan 0.000 0.461 22 V N 7.855 127.655 119.914 -0.190 0.000 2.540 22 V HA 0.489 4.611 4.120 0.004 0.000 0.302 22 V C -0.222 175.680 176.094 -0.321 0.000 1.035 22 V CA -0.772 61.369 62.300 -0.264 0.000 0.873 22 V CB 1.941 33.715 31.823 -0.083 0.000 0.992 22 V HN 0.602 nan 8.190 nan 0.000 0.428 23 I N 3.593 123.969 120.570 -0.324 0.000 2.447 23 I HA 0.443 4.615 4.170 0.004 0.000 0.287 23 I C 0.064 176.098 176.117 -0.137 0.000 1.023 23 I CA -0.555 60.610 61.300 -0.226 0.000 1.083 23 I CB 1.778 39.620 38.000 -0.263 0.000 1.245 23 I HN 0.641 nan 8.210 nan 0.000 0.434 24 E N 4.840 124.987 120.200 -0.088 0.000 2.269 24 E HA -0.272 4.080 4.350 0.004 0.000 0.223 24 E C 1.076 177.640 176.600 -0.060 0.000 1.244 24 E CA 1.003 57.366 56.400 -0.062 0.000 0.713 24 E CB -1.336 28.328 29.700 -0.060 0.000 1.178 24 E HN 1.227 nan 8.360 nan 0.000 0.370 25 G N -0.206 108.558 108.800 -0.059 0.000 2.184 25 G HA2 -0.347 3.616 3.960 0.004 0.000 0.264 25 G HA3 -0.347 3.616 3.960 0.004 0.000 0.264 25 G C 0.156 175.016 174.900 -0.068 0.000 0.975 25 G CA 0.565 45.634 45.100 -0.051 0.000 0.642 25 G HN 0.195 nan 8.290 nan 0.000 0.536 26 R N 0.305 120.748 120.500 -0.096 0.000 2.338 26 R HA 0.444 4.786 4.340 0.004 0.000 0.317 26 R C 0.405 176.606 176.300 -0.165 0.000 0.968 26 R CA -1.036 54.999 56.100 -0.110 0.000 0.849 26 R CB 1.047 31.286 30.300 -0.101 0.000 1.128 26 R HN 0.386 nan 8.270 nan 0.000 0.448 27 R N 2.606 123.005 120.500 -0.168 0.000 2.351 27 R HA 0.080 4.422 4.340 0.004 0.000 0.318 27 R C 0.704 176.848 176.300 -0.259 0.000 1.055 27 R CA 0.125 56.075 56.100 -0.252 0.000 0.968 27 R CB 0.439 30.559 30.300 -0.299 0.000 0.974 27 R HN 0.521 nan 8.270 nan 0.000 0.439 28 V N 1.036 120.763 119.914 -0.313 0.000 3.477 28 V HA 0.509 4.631 4.120 0.004 0.000 0.297 28 V C 0.451 176.470 176.094 -0.126 0.000 1.433 28 V CA 0.495 62.664 62.300 -0.218 0.000 1.052 28 V CB 0.591 32.272 31.823 -0.236 0.000 0.895 28 V HN 0.776 nan 8.190 nan 0.000 0.438 29 G N -0.940 107.753 108.800 -0.179 0.000 2.561 29 G HA2 0.544 4.506 3.960 0.004 0.000 0.310 29 G HA3 0.544 4.506 3.960 0.004 0.000 0.310 29 G C -2.602 172.117 174.900 -0.302 0.000 1.292 29 G CA -0.742 44.341 45.100 -0.027 0.000 0.811 29 G HN 0.229 nan 8.290 nan 0.000 0.482 30 W N -0.572 120.873 121.300 0.241 0.000 3.097 30 W HA 0.603 5.265 4.660 0.003 0.000 0.335 30 W C -0.792 175.880 176.519 0.255 0.000 1.114 30 W CA -0.765 56.699 57.345 0.199 0.000 1.231 30 W CB 2.559 32.015 29.460 -0.007 0.000 1.388 30 W HN 0.318 nan 8.180 nan 0.000 0.485 31 V N 3.211 123.417 119.914 0.486 0.000 2.540 31 V HA 0.456 4.578 4.120 0.004 0.000 0.302 31 V C 0.261 176.443 176.094 0.148 0.000 1.035 31 V CA -1.341 61.067 62.300 0.180 0.000 0.873 31 V CB 1.697 33.466 31.823 -0.091 0.000 0.992 31 V HN 0.521 nan 8.190 nan 0.000 0.428 32 R N 2.486 122.913 120.500 -0.121 0.000 2.640 32 R HA 0.082 4.424 4.340 0.004 0.000 0.270 32 R C 1.247 177.373 176.300 -0.290 0.000 1.024 32 R CA 0.129 55.910 56.100 -0.533 0.000 1.085 32 R CB 0.463 30.434 30.300 -0.547 0.000 0.963 32 R HN 0.659 nan 8.270 nan 0.000 0.426 33 K N 2.488 122.726 120.400 -0.270 0.000 2.044 33 K HA -0.253 4.070 4.320 0.004 0.000 0.210 33 K C 1.897 178.417 176.600 -0.133 0.000 1.049 33 K CA 2.031 58.233 56.287 -0.142 0.000 0.927 33 K CB -0.150 32.285 32.500 -0.108 0.000 0.713 33 K HN 0.703 nan 8.250 nan 0.000 0.443 34 A N 1.137 123.862 122.820 -0.157 0.000 1.933 34 A HA -0.152 4.170 4.320 0.004 0.000 0.218 34 A C 2.081 179.586 177.584 -0.133 0.000 1.175 34 A CA 1.211 53.173 52.037 -0.125 0.000 0.628 34 A CB -0.481 18.447 19.000 -0.120 0.000 0.814 34 A HN 0.266 nan 8.150 nan 0.000 0.444 35 L N -0.266 120.851 121.223 -0.177 0.000 2.093 35 L HA -0.009 4.333 4.340 0.004 0.000 0.208 35 L C 2.597 179.341 176.870 -0.209 0.000 1.085 35 L CA 2.040 56.756 54.840 -0.206 0.000 0.755 35 L CB -0.764 41.127 42.059 -0.281 0.000 0.904 35 L HN 0.326 nan 8.230 nan 0.000 0.435 36 A N -1.097 121.613 122.820 -0.184 0.000 1.940 36 A HA -0.230 4.092 4.320 0.004 0.000 0.219 36 A C 2.153 179.678 177.584 -0.098 0.000 1.176 36 A CA 1.642 53.588 52.037 -0.151 0.000 0.631 36 A CB -0.536 18.415 19.000 -0.082 0.000 0.814 36 A HN 0.589 nan 8.150 nan 0.000 0.446 37 Q N -0.461 119.293 119.800 -0.077 0.000 2.124 37 Q HA -0.132 4.210 4.340 0.004 0.000 0.202 37 Q C 2.164 178.146 176.000 -0.031 0.000 0.977 37 Q CA 1.131 56.909 55.803 -0.043 0.000 0.850 37 Q CB -0.380 28.333 28.738 -0.041 0.000 0.901 37 Q HN 0.557 nan 8.270 nan 0.000 0.429 38 R N 0.395 120.864 120.500 -0.051 0.000 2.092 38 R HA 0.023 4.365 4.340 0.004 0.000 0.231 38 R C 2.397 178.723 176.300 0.043 0.000 1.119 38 R CA 0.601 56.694 56.100 -0.013 0.000 0.970 38 R CB -0.806 29.471 30.300 -0.039 0.000 0.864 38 R HN 0.303 nan 8.270 nan 0.000 0.440 39 L N 0.708 121.897 121.223 -0.056 0.000 2.201 39 L HA -0.066 4.276 4.340 0.004 0.000 0.212 39 L C 2.529 179.472 176.870 0.122 0.000 1.105 39 L CA 0.976 55.769 54.840 -0.078 0.000 0.775 39 L CB -0.402 41.362 42.059 -0.492 0.000 0.913 39 L HN 0.152 nan 8.230 nan 0.000 0.440 40 K N 0.601 121.044 120.400 0.072 0.000 2.218 40 K HA -0.196 4.126 4.320 0.004 0.000 0.205 40 K C 1.989 178.650 176.600 0.103 0.000 1.046 40 K CA 1.288 57.632 56.287 0.096 0.000 0.933 40 K CB -0.031 32.497 32.500 0.046 0.000 0.728 40 K HN 0.317 nan 8.250 nan 0.000 0.454 41 A N 0.198 123.070 122.820 0.087 0.000 2.168 41 A HA -0.088 4.234 4.320 0.004 0.000 0.215 41 A C 0.430 177.951 177.584 -0.106 0.000 1.152 41 A CA 0.731 52.757 52.037 -0.019 0.000 0.716 41 A CB -0.248 18.708 19.000 -0.073 0.000 0.794 41 A HN 0.322 nan 8.150 nan 0.000 0.465 42 H N -0.317 118.830 119.070 0.129 0.000 2.483 42 H HA 0.236 4.794 4.556 0.004 0.000 0.224 42 H C 1.549 176.982 175.328 0.175 0.000 1.690 42 H CA 0.232 56.380 56.048 0.168 0.000 1.217 42 H CB -0.025 29.896 29.762 0.266 0.000 1.619 42 H HN 0.410 nan 8.280 nan 0.000 0.528 43 G N 0.604 109.504 108.800 0.166 0.000 2.498 43 G HA2 -0.217 3.745 3.960 0.004 0.000 0.219 43 G HA3 -0.217 3.745 3.960 0.004 0.000 0.219 43 G C 1.717 176.677 174.900 0.099 0.000 1.119 43 G CA -0.003 45.177 45.100 0.133 0.000 0.766 43 G HN 0.373 nan 8.290 nan 0.000 0.552 44 R N -0.754 119.796 120.500 0.085 0.000 2.275 44 R HA 0.171 4.513 4.340 0.004 0.000 0.199 44 R C 1.674 177.971 176.300 -0.004 0.000 0.989 44 R CA 0.350 56.474 56.100 0.039 0.000 1.016 44 R CB 0.250 30.571 30.300 0.035 0.000 0.918 44 R HN 0.373 nan 8.270 nan 0.000 0.473 45 V N -0.968 118.936 119.914 -0.017 0.000 3.219 45 V HA 0.190 4.312 4.120 0.004 0.000 0.240 45 V C -0.109 175.733 176.094 -0.418 0.000 1.222 45 V CA 0.566 62.712 62.300 -0.258 0.000 1.181 45 V CB 0.311 31.918 31.823 -0.360 0.000 0.941 45 V HN -0.051 nan 8.190 nan 0.000 0.471 46 F N 0.642 120.658 119.950 0.111 0.000 2.507 46 F HA 0.578 5.107 4.527 0.003 0.000 0.325 46 F C -0.369 175.491 175.800 0.100 0.000 1.116 46 F CA -1.130 56.942 58.000 0.119 0.000 0.930 46 F CB 1.344 40.417 39.000 0.123 0.000 1.146 46 F HN -0.065 nan 8.300 nan 0.000 0.447 47 D N 2.997 123.561 120.400 0.274 0.000 2.274 47 D HA 0.402 5.044 4.640 0.004 0.000 0.239 47 D C -0.720 175.694 176.300 0.189 0.000 1.104 47 D CA -0.037 54.074 54.000 0.185 0.000 0.840 47 D CB 2.277 43.153 40.800 0.126 0.000 1.100 47 D HN 0.114 nan 8.370 nan 0.000 0.477 48 V N 2.744 122.745 119.914 0.145 0.000 2.409 48 V HA 0.396 4.518 4.120 0.004 0.000 0.291 48 V C 0.706 176.849 176.094 0.082 0.000 1.020 48 V CA -0.503 61.864 62.300 0.112 0.000 0.848 48 V CB 1.563 33.434 31.823 0.080 0.000 0.990 48 V HN 0.674 nan 8.190 nan 0.000 0.430 49 T N 1.596 116.198 114.554 0.080 0.000 2.841 49 T HA 0.417 4.769 4.350 0.004 0.000 0.276 49 T C 1.010 175.745 174.700 0.058 0.000 1.003 49 T CA -0.661 61.477 62.100 0.064 0.000 0.995 49 T CB 1.632 70.538 68.868 0.064 0.000 1.260 49 T HN 0.414 nan 8.240 nan 0.000 0.581 50 R N -0.052 120.479 120.500 0.051 0.000 2.152 50 R HA -0.083 4.259 4.340 0.004 0.000 0.232 50 R C 0.562 176.901 176.300 0.065 0.000 1.117 50 R CA 1.700 57.830 56.100 0.049 0.000 0.981 50 R CB -0.216 30.109 30.300 0.042 0.000 0.870 50 R HN 0.638 nan 8.270 nan 0.000 0.451 51 D N -1.508 118.938 120.400 0.075 0.000 2.449 51 D HA 0.201 4.844 4.640 0.004 0.000 0.210 51 D C -0.365 176.004 176.300 0.114 0.000 1.094 51 D CA 0.388 54.445 54.000 0.096 0.000 0.846 51 D CB 1.313 42.163 40.800 0.085 0.000 1.003 51 D HN 0.216 nan 8.370 nan 0.000 0.504 52 A N 0.259 123.143 122.820 0.107 0.000 2.604 52 A HA 0.517 4.839 4.320 0.004 0.000 0.295 52 A C -1.349 176.321 177.584 0.142 0.000 1.067 52 A CA -0.552 51.559 52.037 0.124 0.000 0.683 52 A CB 1.591 20.651 19.000 0.100 0.000 1.281 52 A HN -0.112 nan 8.150 nan 0.000 0.407 53 V N 2.112 122.144 119.914 0.197 0.000 2.347 53 V HA 0.463 4.585 4.120 0.004 0.000 0.280 53 V C -0.791 175.540 176.094 0.395 0.000 1.021 53 V CA -0.257 62.200 62.300 0.262 0.000 0.847 53 V CB 0.848 32.789 31.823 0.196 0.000 0.990 53 V HN 0.670 nan 8.190 nan 0.000 0.444 54 L N 5.311 126.735 121.223 0.335 0.000 2.296 54 L HA 0.511 4.854 4.340 0.004 0.000 0.286 54 L C -0.280 176.787 176.870 0.328 0.000 1.023 54 L CA -0.333 54.669 54.840 0.269 0.000 0.812 54 L CB 1.603 43.748 42.059 0.144 0.000 1.223 54 L HN 0.508 nan 8.230 nan 0.000 0.421 55 L N 2.674 124.062 121.223 0.275 0.000 2.453 55 L HA 0.208 4.550 4.340 0.004 0.000 0.272 55 L C 0.736 177.615 176.870 0.014 0.000 1.182 55 L CA 0.727 55.636 54.840 0.115 0.000 0.858 55 L CB 0.980 43.074 42.059 0.059 0.000 1.120 55 L HN 0.715 nan 8.230 nan 0.000 0.474 56 S N 3.427 119.096 115.700 -0.052 0.000 2.563 56 S HA 0.157 4.629 4.470 0.004 0.000 0.294 56 S C 1.378 175.958 174.600 -0.032 0.000 1.279 56 S CA 0.069 58.250 58.200 -0.031 0.000 1.069 56 S CB 0.608 63.776 63.200 -0.053 0.000 0.828 56 S HN 0.872 nan 8.310 nan 0.000 0.497 57 A N 4.079 126.890 122.820 -0.015 0.000 2.121 57 A HA 0.011 4.333 4.320 0.004 0.000 0.218 57 A C 2.287 179.857 177.584 -0.023 0.000 1.154 57 A CA 1.412 53.438 52.037 -0.019 0.000 0.679 57 A CB -0.917 18.078 19.000 -0.010 0.000 0.795 57 A HN 1.227 nan 8.150 nan 0.000 0.458 58 S N -0.406 115.280 115.700 -0.024 0.000 2.474 58 S HA 0.071 4.543 4.470 0.004 0.000 0.235 58 S C 0.585 175.165 174.600 -0.033 0.000 0.997 58 S CA 0.250 58.435 58.200 -0.024 0.000 0.949 58 S CB -0.599 62.589 63.200 -0.020 0.000 0.766 58 S HN 0.385 nan 8.310 nan 0.000 0.517 59 L N 2.455 123.651 121.223 -0.045 0.000 2.302 59 L HA 0.418 4.760 4.340 0.004 0.000 0.285 59 L C 1.379 178.221 176.870 -0.045 0.000 1.090 59 L CA -0.597 54.212 54.840 -0.051 0.000 0.866 59 L CB 0.565 42.579 42.059 -0.075 0.000 1.244 59 L HN 0.107 nan 8.230 nan 0.000 0.435 60 R N 0.574 121.051 120.500 -0.037 0.000 2.265 60 R HA 0.109 4.451 4.340 0.004 0.000 0.194 60 R C 0.697 176.976 176.300 -0.035 0.000 0.931 60 R CA 0.303 56.383 56.100 -0.034 0.000 1.032 60 R CB 0.317 30.601 30.300 -0.027 0.000 0.980 60 R HN 0.625 nan 8.270 nan 0.000 0.497 61 T N -2.503 112.030 114.554 -0.035 0.000 2.908 61 T HA 0.378 4.730 4.350 0.004 0.000 0.290 61 T C -2.342 172.336 174.700 -0.037 0.000 1.034 61 T CA -2.180 59.900 62.100 -0.034 0.000 1.010 61 T CB 2.885 71.736 68.868 -0.029 0.000 1.068 61 T HN -0.305 nan 8.240 nan 0.000 0.481 62 P HA -0.110 nan 4.420 nan 0.000 0.216 62 P C 1.434 178.717 177.300 -0.028 0.000 1.150 62 P CA 1.140 64.220 63.100 -0.033 0.000 0.843 62 P CB 0.068 31.749 31.700 -0.032 0.000 0.787 63 Q N -0.441 119.344 119.800 -0.025 0.000 2.124 63 Q HA -0.130 4.212 4.340 0.004 0.000 0.202 63 Q C 2.354 178.340 176.000 -0.024 0.000 0.977 63 Q CA 2.124 57.915 55.803 -0.021 0.000 0.850 63 Q CB -1.193 27.535 28.738 -0.018 0.000 0.901 63 Q HN 0.360 nan 8.270 nan 0.000 0.429 64 S N 0.157 115.840 115.700 -0.029 0.000 2.368 64 S HA -0.132 4.340 4.470 0.004 0.000 0.224 64 S C 1.878 176.450 174.600 -0.047 0.000 1.029 64 S CA 0.749 58.928 58.200 -0.034 0.000 0.988 64 S CB -0.193 62.986 63.200 -0.035 0.000 0.838 64 S HN 0.250 nan 8.310 nan 0.000 0.462 65 R N 0.917 121.387 120.500 -0.051 0.000 2.083 65 R HA -0.039 4.303 4.340 0.004 0.000 0.237 65 R C 2.672 178.937 176.300 -0.057 0.000 1.137 65 R CA 1.954 58.016 56.100 -0.064 0.000 0.951 65 R CB -1.294 28.974 30.300 -0.055 0.000 0.851 65 R HN 0.456 nan 8.270 nan 0.000 0.434 66 T N 0.779 115.311 114.554 -0.037 0.000 2.684 66 T HA -0.220 4.132 4.350 0.004 0.000 0.267 66 T C 1.793 176.476 174.700 -0.029 0.000 1.036 66 T CA 1.654 63.738 62.100 -0.027 0.000 1.148 66 T CB -0.235 68.626 68.868 -0.013 0.000 0.863 66 T HN 0.330 nan 8.240 nan 0.000 0.436 67 R N 1.015 121.499 120.500 -0.026 0.000 2.081 67 R HA -0.050 4.292 4.340 0.004 0.000 0.235 67 R C 2.582 178.865 176.300 -0.028 0.000 1.131 67 R CA 1.519 57.606 56.100 -0.021 0.000 0.960 67 R CB -0.506 29.784 30.300 -0.017 0.000 0.856 67 R HN 0.370 nan 8.270 nan 0.000 0.436 68 A N 0.496 123.287 122.820 -0.049 0.000 1.858 68 A HA -0.102 4.220 4.320 0.004 0.000 0.216 68 A C 2.293 179.833 177.584 -0.072 0.000 1.190 68 A CA 1.716 53.712 52.037 -0.067 0.000 0.617 68 A CB -0.641 18.289 19.000 -0.115 0.000 0.827 68 A HN 0.238 nan 8.150 nan 0.000 0.443 69 V N -0.132 119.728 119.914 -0.089 0.000 2.515 69 V HA -0.184 3.938 4.120 0.004 0.000 0.250 69 V C 3.008 179.087 176.094 -0.026 0.000 1.058 69 V CA 1.656 63.922 62.300 -0.056 0.000 1.064 69 V CB -1.182 30.587 31.823 -0.090 0.000 0.675 69 V HN 0.618 nan 8.190 nan 0.000 0.461 70 A N 0.498 123.301 122.820 -0.027 0.000 1.908 70 A HA -0.317 4.005 4.320 0.004 0.000 0.218 70 A C 2.060 179.648 177.584 0.008 0.000 1.181 70 A CA 2.291 54.323 52.037 -0.008 0.000 0.627 70 A CB -0.671 18.326 19.000 -0.005 0.000 0.818 70 A HN 0.617 nan 8.150 nan 0.000 0.445 71 D N -0.587 119.818 120.400 0.008 0.000 2.117 71 D HA -0.111 4.532 4.640 0.004 0.000 0.198 71 D C 1.761 178.076 176.300 0.025 0.000 0.982 71 D CA 1.550 55.564 54.000 0.024 0.000 0.828 71 D CB -0.157 40.660 40.800 0.030 0.000 0.967 71 D HN 0.141 nan 8.370 nan 0.000 0.464 72 V N -0.007 119.904 119.914 -0.005 0.000 2.295 72 V HA -0.222 3.900 4.120 0.004 0.000 0.246 72 V C 2.707 178.777 176.094 -0.040 0.000 1.049 72 V CA 1.433 63.666 62.300 -0.111 0.000 1.024 72 V CB -0.504 31.260 31.823 -0.098 0.000 0.648 72 V HN 0.167 nan 8.190 nan 0.000 0.447 73 V N 0.212 120.149 119.914 0.038 0.000 2.287 73 V HA -0.310 3.813 4.120 0.004 0.000 0.248 73 V C 2.339 178.462 176.094 0.048 0.000 1.053 73 V CA 2.334 64.679 62.300 0.076 0.000 1.027 73 V CB -0.764 31.115 31.823 0.093 0.000 0.646 73 V HN 0.568 nan 8.190 nan 0.000 0.447 74 D N -0.248 120.175 120.400 0.038 0.000 2.116 74 D HA -0.185 4.457 4.640 0.004 0.000 0.193 74 D C 2.438 178.764 176.300 0.042 0.000 0.998 74 D CA 1.574 55.596 54.000 0.036 0.000 0.836 74 D CB -0.236 40.584 40.800 0.034 0.000 0.951 74 D HN 0.418 nan 8.370 nan 0.000 0.449 75 R N -0.198 120.334 120.500 0.053 0.000 2.093 75 R HA 0.115 4.457 4.340 0.004 0.000 0.224 75 R C 2.618 178.960 176.300 0.070 0.000 1.101 75 R CA 0.194 56.339 56.100 0.075 0.000 0.979 75 R CB -0.215 30.162 30.300 0.127 0.000 0.877 75 R HN 0.204 nan 8.270 nan 0.000 0.441 76 L N 0.380 121.635 121.223 0.054 0.000 2.083 76 L HA -0.173 4.169 4.340 0.004 0.000 0.209 76 L C 2.629 179.514 176.870 0.025 0.000 1.083 76 L CA 1.314 56.176 54.840 0.038 0.000 0.752 76 L CB -0.543 41.520 42.059 0.007 0.000 0.899 76 L HN 0.249 nan 8.230 nan 0.000 0.433 77 A N -0.327 122.510 122.820 0.028 0.000 1.898 77 A HA -0.209 4.114 4.320 0.004 0.000 0.216 77 A C 1.892 179.488 177.584 0.021 0.000 1.181 77 A CA 1.710 53.760 52.037 0.022 0.000 0.620 77 A CB -0.468 18.548 19.000 0.027 0.000 0.819 77 A HN 0.330 nan 8.150 nan 0.000 0.442 78 D N 0.095 120.512 120.400 0.027 0.000 2.158 78 D HA -0.152 4.490 4.640 0.004 0.000 0.197 78 D C 1.516 177.830 176.300 0.022 0.000 0.995 78 D CA 1.548 55.564 54.000 0.026 0.000 0.846 78 D CB -0.331 40.489 40.800 0.032 0.000 0.941 78 D HN 0.674 nan 8.370 nan 0.000 0.456 79 E N -0.805 119.410 120.200 0.026 0.000 2.489 79 E HA 0.231 4.584 4.350 0.004 0.000 0.193 79 E C 1.191 177.796 176.600 0.009 0.000 1.057 79 E CA 0.344 56.757 56.400 0.021 0.000 0.866 79 E CB 0.323 30.041 29.700 0.030 0.000 0.916 79 E HN 0.277 nan 8.360 nan 0.000 0.500 80 G N 0.463 109.267 108.800 0.007 0.000 2.143 80 G HA2 -0.298 3.664 3.960 0.004 0.000 0.249 80 G HA3 -0.298 3.664 3.960 0.004 0.000 0.249 80 G C 0.962 175.856 174.900 -0.010 0.000 0.981 80 G CA 0.433 45.532 45.100 -0.001 0.000 0.665 80 G HN 0.251 nan 8.290 nan 0.000 0.528 81 V N -0.403 119.503 119.914 -0.012 0.000 2.599 81 V HA 0.274 4.396 4.120 0.004 0.000 0.245 81 V C 1.625 177.691 176.094 -0.046 0.000 1.046 81 V CA 1.768 64.049 62.300 -0.032 0.000 1.065 81 V CB 0.310 32.113 31.823 -0.033 0.000 0.703 81 V HN 1.214 nan 8.190 nan 0.000 0.464 82 V N -3.854 116.043 119.914 -0.029 0.000 3.102 82 V HA 0.688 4.810 4.120 0.004 0.000 0.312 82 V C -3.024 173.069 176.094 -0.001 0.000 1.135 82 V CA -2.774 59.509 62.300 -0.028 0.000 1.022 82 V CB 1.447 33.256 31.823 -0.024 0.000 1.056 82 V HN 0.060 nan 8.190 nan 0.000 0.436 83 P HA 0.339 nan 4.420 nan 0.000 0.267 83 P C -0.293 177.020 177.300 0.022 0.000 1.200 83 P CA 0.356 63.465 63.100 0.014 0.000 0.772 83 P CB 0.351 32.062 31.700 0.019 0.000 0.855 84 A N 4.552 127.382 122.820 0.017 0.000 2.450 84 A HA 0.379 4.701 4.320 0.004 0.000 0.255 84 A C -1.976 175.618 177.584 0.017 0.000 1.096 84 A CA -1.109 50.939 52.037 0.019 0.000 0.778 84 A CB -1.051 17.957 19.000 0.015 0.000 1.031 84 A HN 0.403 nan 8.150 nan 0.000 0.494 85 P HA 0.153 nan 4.420 nan 0.000 0.268 85 P C -0.042 177.261 177.300 0.006 0.000 1.205 85 P CA 0.101 63.207 63.100 0.011 0.000 0.771 85 P CB 0.552 32.261 31.700 0.016 0.000 0.858 86 R N 1.522 122.020 120.500 -0.003 0.000 2.476 86 R HA 0.305 4.648 4.340 0.004 0.000 0.276 86 R C 1.139 177.441 176.300 0.002 0.000 0.941 86 R CA 0.417 56.517 56.100 -0.000 0.000 1.088 86 R CB 0.480 30.779 30.300 -0.002 0.000 1.216 86 R HN 0.776 nan 8.270 nan 0.000 0.533 87 G N 1.719 110.519 108.800 0.000 0.000 2.231 87 G HA2 -0.272 3.691 3.960 0.004 0.000 0.206 87 G HA3 -0.272 3.691 3.960 0.004 0.000 0.206 87 G C -0.078 174.833 174.900 0.018 0.000 0.996 87 G CA -0.175 44.932 45.100 0.011 0.000 0.645 87 G HN 0.335 nan 8.290 nan 0.000 0.498 88 E N 1.096 121.301 120.200 0.007 0.000 2.194 88 E HA 0.574 4.926 4.350 0.004 0.000 0.284 88 E C 0.282 176.899 176.600 0.028 0.000 1.035 88 E CA -0.616 55.804 56.400 0.035 0.000 0.836 88 E CB 0.285 30.009 29.700 0.039 0.000 1.070 88 E HN 0.344 nan 8.360 nan 0.000 0.401 89 L N 4.905 126.191 121.223 0.105 0.000 2.307 89 L HA 0.367 4.709 4.340 0.004 0.000 0.282 89 L C -0.670 176.401 176.870 0.334 0.000 1.051 89 L CA -0.884 54.037 54.840 0.135 0.000 0.804 89 L CB 0.541 42.661 42.059 0.101 0.000 1.197 89 L HN 0.560 nan 8.230 nan 0.000 0.431 90 Y N 1.823 122.180 120.300 0.094 0.000 2.487 90 Y HA 0.407 4.959 4.550 0.004 0.000 0.337 90 Y C 0.203 176.179 175.900 0.127 0.000 1.076 90 Y CA -1.600 56.580 58.100 0.134 0.000 1.115 90 Y CB 1.602 40.152 38.460 0.150 0.000 1.235 90 Y HN 0.538 nan 8.280 nan 0.000 0.468 91 R N 1.092 121.755 120.500 0.271 0.000 2.490 91 R HA 0.561 4.903 4.340 0.004 0.000 0.280 91 R C -1.594 174.836 176.300 0.216 0.000 1.077 91 R CA -0.429 55.779 56.100 0.180 0.000 1.065 91 R CB 0.405 30.763 30.300 0.097 0.000 1.003 91 R HN 0.330 nan 8.270 nan 0.000 0.470 92 V N 4.280 124.277 119.914 0.139 0.000 2.347 92 V HA 0.278 4.400 4.120 0.004 0.000 0.280 92 V C -0.674 175.465 176.094 0.074 0.000 1.021 92 V CA -0.677 61.698 62.300 0.125 0.000 0.847 92 V CB 0.628 32.502 31.823 0.085 0.000 0.990 92 V HN 1.077 nan 8.190 nan 0.000 0.444 93 N N 3.084 121.849 118.700 0.109 0.000 3.039 93 N HA 0.301 5.043 4.740 0.004 0.000 0.257 93 N C 0.035 175.590 175.510 0.075 0.000 1.497 93 N CA -0.937 52.150 53.050 0.062 0.000 0.861 93 N CB 1.407 39.922 38.487 0.048 0.000 1.479 93 N HN 0.266 nan 8.380 nan 0.000 0.547 94 Q N -0.859 118.965 119.800 0.041 0.000 2.354 94 Q HA 0.223 4.565 4.340 0.004 0.000 0.203 94 Q C -0.420 175.644 176.000 0.106 0.000 0.933 94 Q CA 0.805 56.631 55.803 0.039 0.000 0.901 94 Q CB 0.144 28.882 28.738 -0.001 0.000 1.007 94 Q HN 0.775 nan 8.270 nan 0.000 0.495 95 S N -2.903 112.890 115.700 0.154 0.000 2.627 95 S HA 0.040 4.513 4.470 0.004 0.000 0.268 95 S C -0.440 174.296 174.600 0.226 0.000 1.130 95 S CA -0.983 57.373 58.200 0.259 0.000 0.819 95 S CB -0.452 62.861 63.200 0.188 0.000 1.100 95 S HN 0.400 nan 8.310 nan 0.000 0.465 96 W N 1.368 122.713 121.300 0.075 0.000 2.338 96 W HA -0.060 4.602 4.660 0.004 0.000 0.304 96 W C 1.652 178.096 176.519 -0.125 0.000 1.212 96 W CA 2.147 59.389 57.345 -0.171 0.000 1.264 96 W CB -0.853 28.593 29.460 -0.024 0.000 1.142 96 W HN 0.978 nan 8.180 nan 0.000 0.512 97 G N 0.613 109.335 108.800 -0.130 0.000 2.443 97 G HA2 -0.172 3.791 3.960 0.004 0.000 0.219 97 G HA3 -0.172 3.791 3.960 0.004 0.000 0.219 97 G C 0.661 175.421 174.900 -0.235 0.000 1.131 97 G CA 0.169 45.128 45.100 -0.234 0.000 0.775 97 G HN 0.132 nan 8.290 nan 0.000 0.547 98 E N 0.905 121.009 120.200 -0.159 0.000 2.392 98 E HA 0.212 4.565 4.350 0.004 0.000 0.256 98 E C -2.186 174.323 176.600 -0.152 0.000 1.145 98 E CA -1.733 54.599 56.400 -0.114 0.000 0.929 98 E CB 0.298 29.967 29.700 -0.051 0.000 0.998 98 E HN 0.020 nan 8.360 nan 0.000 0.442 99 P HA 0.028 nan 4.420 nan 0.000 0.268 99 P C -0.641 176.596 177.300 -0.104 0.000 1.205 99 P CA 0.214 63.245 63.100 -0.115 0.000 0.771 99 P CB 0.275 31.924 31.700 -0.085 0.000 0.858 100 T N 3.906 118.394 114.554 -0.110 0.000 2.769 100 T HA 0.171 4.523 4.350 0.004 0.000 0.293 100 T C 0.682 175.349 174.700 -0.055 0.000 0.931 100 T CA 0.039 62.094 62.100 -0.075 0.000 1.139 100 T CB -0.314 68.509 68.868 -0.075 0.000 0.881 100 T HN 0.160 nan 8.240 nan 0.000 0.532 104 L N 1.456 122.723 121.223 0.074 0.000 2.455 104 L HA 0.496 4.838 4.340 0.004 0.000 0.264 104 L C -0.693 176.200 176.870 0.037 0.000 0.968 104 L CA 0.036 54.896 54.840 0.034 0.000 0.827 104 L CB 2.018 44.095 42.059 0.030 0.000 1.317 104 L HN 0.577 nan 8.230 nan 0.000 0.407 105 D N 3.457 123.858 120.400 0.000 0.000 2.458 105 D HA -0.011 4.631 4.640 0.004 0.000 0.243 105 D C 1.140 177.371 176.300 -0.115 0.000 1.146 105 D CA 0.164 54.143 54.000 -0.036 0.000 0.877 105 D CB 1.181 41.972 40.800 -0.015 0.000 1.176 105 D HN 0.693 nan 8.370 nan 0.000 0.461 106 R N 3.380 123.696 120.500 -0.307 0.000 2.133 106 R HA -0.239 4.103 4.340 0.004 0.000 0.247 106 R C 1.767 177.917 176.300 -0.249 0.000 1.151 106 R CA 1.925 57.654 56.100 -0.619 0.000 0.971 106 R CB -0.233 29.562 30.300 -0.841 0.000 0.866 106 R HN 0.518 nan 8.270 nan 0.000 0.447 107 A N 0.331 123.078 122.820 -0.121 0.000 2.070 107 A HA -0.070 4.253 4.320 0.004 0.000 0.220 107 A C 1.887 179.483 177.584 0.021 0.000 1.159 107 A CA 1.452 53.468 52.037 -0.035 0.000 0.656 107 A CB -0.107 18.885 19.000 -0.013 0.000 0.800 107 A HN 0.371 nan 8.150 nan 0.000 0.453 108 V N -4.354 115.593 119.914 0.056 0.000 3.427 108 V HA 0.193 4.315 4.120 0.004 0.000 0.305 108 V C 1.643 177.884 176.094 0.244 0.000 1.412 108 V CA 0.441 62.838 62.300 0.162 0.000 1.086 108 V CB -0.390 31.586 31.823 0.255 0.000 0.964 108 V HN 0.051 nan 8.190 nan 0.000 0.439 109 V N 1.565 121.568 119.914 0.147 0.000 2.255 109 V HA -0.097 4.025 4.120 0.004 0.000 0.247 109 V C 0.356 176.584 176.094 0.223 0.000 1.051 109 V CA 3.155 65.576 62.300 0.202 0.000 1.018 109 V CB -1.275 30.655 31.823 0.178 0.000 0.641 109 V HN 0.526 nan 8.190 nan 0.000 0.445 110 P HA -0.088 nan 4.420 nan 0.000 0.220 110 P C 1.707 179.085 177.300 0.130 0.000 1.148 110 P CA 1.403 64.589 63.100 0.143 0.000 0.803 110 P CB -0.203 31.564 31.700 0.111 0.000 0.782 111 T N -1.332 113.280 114.554 0.096 0.000 2.833 111 T HA -0.103 4.249 4.350 0.004 0.000 0.269 111 T C 0.956 175.519 174.700 -0.228 0.000 1.054 111 T CA 1.278 63.343 62.100 -0.059 0.000 1.135 111 T CB -0.784 68.019 68.868 -0.109 0.000 0.869 111 T HN 0.099 nan 8.240 nan 0.000 0.466 112 F N 0.377 120.362 119.950 0.058 0.000 2.727 112 F HA 0.387 4.916 4.527 0.003 0.000 0.302 112 F C 1.776 177.690 175.800 0.189 0.000 1.097 112 F CA -0.321 57.707 58.000 0.048 0.000 1.330 112 F CB -0.086 38.913 39.000 -0.002 0.000 1.084 112 F HN 0.221 nan 8.300 nan 0.000 0.578 113 G N 1.383 110.364 108.800 0.301 0.000 2.283 113 G HA2 -0.281 3.681 3.960 0.004 0.000 0.280 113 G HA3 -0.281 3.681 3.960 0.004 0.000 0.280 113 G C 0.128 175.190 174.900 0.269 0.000 1.029 113 G CA 0.188 45.462 45.100 0.291 0.000 0.840 113 G HN 0.168 nan 8.290 nan 0.000 0.505 114 V N 0.261 120.335 119.914 0.267 0.000 2.649 114 V HA 0.279 4.402 4.120 0.004 0.000 0.292 114 V C 1.444 177.605 176.094 0.112 0.000 1.055 114 V CA -0.508 61.919 62.300 0.210 0.000 1.023 114 V CB 1.065 33.047 31.823 0.266 0.000 0.992 114 V HN 0.503 nan 8.190 nan 0.000 0.480 115 R N 2.931 123.452 120.500 0.034 0.000 2.538 115 R HA 0.418 4.760 4.340 0.004 0.000 0.282 115 R C 0.040 176.175 176.300 -0.275 0.000 1.009 115 R CA 0.232 56.248 56.100 -0.140 0.000 1.063 115 R CB 0.259 30.467 30.300 -0.152 0.000 0.945 115 R HN 0.845 nan 8.270 nan 0.000 0.414 116 A N 3.396 125.990 122.820 -0.376 0.000 2.337 116 A HA 0.662 4.984 4.320 0.004 0.000 0.331 116 A C -1.343 175.845 177.584 -0.660 0.000 1.137 116 A CA -0.601 51.245 52.037 -0.319 0.000 0.807 116 A CB 0.836 19.877 19.000 0.069 0.000 1.250 116 A HN 0.621 nan 8.150 nan 0.000 0.468 117 Y N -0.405 119.854 120.300 -0.067 0.000 2.570 117 Y HA 0.725 5.277 4.550 0.004 0.000 0.345 117 Y C 0.742 176.621 175.900 -0.034 0.000 1.014 117 Y CA -0.211 57.876 58.100 -0.023 0.000 1.063 117 Y CB 2.692 41.221 38.460 0.116 0.000 1.272 117 Y HN 1.033 nan 8.280 nan 0.000 0.477 118 G N -0.121 108.810 108.800 0.217 0.000 2.623 118 G HA2 0.557 4.520 3.960 0.004 0.000 0.290 118 G HA3 0.557 4.520 3.960 0.004 0.000 0.290 118 G C -1.973 173.100 174.900 0.288 0.000 1.437 118 G CA -0.802 44.418 45.100 0.200 0.000 0.798 118 G HN 0.849 nan 8.290 nan 0.000 0.488 119 V N -1.785 118.245 119.914 0.193 0.000 2.604 119 V HA 0.810 4.932 4.120 0.004 0.000 0.305 119 V C -0.876 175.269 176.094 0.085 0.000 1.043 119 V CA -0.901 61.544 62.300 0.241 0.000 0.888 119 V CB 1.624 33.507 31.823 0.099 0.000 0.995 119 V HN 0.848 nan 8.190 nan 0.000 0.429 120 H N 4.198 123.392 119.070 0.208 0.000 2.689 120 H HA 0.557 5.115 4.556 0.004 0.000 0.346 120 H C -1.409 174.044 175.328 0.209 0.000 1.037 120 H CA -0.544 55.596 56.048 0.153 0.000 1.234 120 H CB 2.547 32.371 29.762 0.104 0.000 1.572 120 H HN 0.719 nan 8.280 nan 0.000 0.524 121 L N 3.889 125.241 121.223 0.214 0.000 2.296 121 L HA 0.295 4.637 4.340 0.004 0.000 0.286 121 L C -0.367 176.617 176.870 0.190 0.000 1.023 121 L CA -0.547 54.414 54.840 0.203 0.000 0.812 121 L CB 0.982 43.093 42.059 0.086 0.000 1.223 121 L HN 0.499 nan 8.230 nan 0.000 0.421 122 N N 4.526 123.369 118.700 0.238 0.000 2.469 122 N HA 0.327 5.069 4.740 0.004 0.000 0.239 122 N C -0.206 175.470 175.510 0.276 0.000 1.053 122 N CA -0.138 53.040 53.050 0.213 0.000 0.937 122 N CB 1.467 40.133 38.487 0.298 0.000 1.163 122 N HN 0.828 nan 8.380 nan 0.000 0.509 123 G N 2.119 111.037 108.800 0.197 0.000 2.329 123 G HA2 0.436 4.398 3.960 0.004 0.000 0.309 123 G HA3 0.436 4.398 3.960 0.004 0.000 0.309 123 G C -0.763 174.322 174.900 0.308 0.000 1.110 123 G CA -0.258 44.950 45.100 0.179 0.000 0.923 123 G HN 0.512 nan 8.290 nan 0.000 0.430 124 Y N 0.518 120.934 120.300 0.193 0.000 2.609 124 Y HA 0.797 5.349 4.550 0.004 0.000 0.342 124 Y C -0.956 175.059 175.900 0.191 0.000 1.058 124 Y CA -1.738 56.461 58.100 0.165 0.000 1.055 124 Y CB 1.582 40.116 38.460 0.124 0.000 1.292 124 Y HN 0.387 nan 8.280 nan 0.000 0.476 125 V N 1.294 121.407 119.914 0.332 0.000 2.876 125 V HA 0.917 5.039 4.120 0.004 0.000 0.312 125 V C 0.383 176.652 176.094 0.292 0.000 1.085 125 V CA -0.339 62.102 62.300 0.235 0.000 0.945 125 V CB 0.830 32.747 31.823 0.157 0.000 1.017 125 V HN 1.647 nan 8.190 nan 0.000 0.428 126 G N 2.111 111.052 108.800 0.235 0.000 2.728 126 G HA2 0.446 4.408 3.960 0.004 0.000 0.294 126 G HA3 0.446 4.408 3.960 0.004 0.000 0.294 126 G C -0.401 174.646 174.900 0.244 0.000 1.342 126 G CA 0.149 45.378 45.100 0.215 0.000 0.866 126 G HN 2.176 nan 8.290 nan 0.000 0.534 127 A N -1.454 121.474 122.820 0.181 0.000 2.594 127 A HA 1.163 5.485 4.320 0.004 0.000 0.291 127 A C 1.401 179.050 177.584 0.108 0.000 1.105 127 A CA 1.303 53.431 52.037 0.151 0.000 0.694 127 A CB 0.925 20.005 19.000 0.134 0.000 1.291 127 A HN 3.046 nan 8.150 nan 0.000 0.410 128 G N 0.388 109.237 108.800 0.082 0.000 2.651 128 G HA2 0.037 3.999 3.960 0.004 0.000 0.315 128 G HA3 0.037 3.999 3.960 0.004 0.000 0.315 128 G C 1.444 176.376 174.900 0.054 0.000 1.258 128 G CA 1.989 47.124 45.100 0.058 0.000 1.002 128 G HN 2.349 nan 8.290 nan 0.000 0.551 129 A N -0.734 122.115 122.820 0.048 0.000 2.121 129 A HA 0.242 4.564 4.320 0.004 0.000 0.218 129 A C 1.797 179.411 177.584 0.051 0.000 1.154 129 A CA 2.404 54.464 52.037 0.038 0.000 0.679 129 A CB -0.217 18.803 19.000 0.034 0.000 0.795 129 A HN 0.672 nan 8.150 nan 0.000 0.458 130 D N -1.389 119.066 120.400 0.092 0.000 2.462 130 D HA 0.225 4.867 4.640 0.004 0.000 0.221 130 D C -0.163 176.293 176.300 0.260 0.000 1.173 130 D CA -0.378 53.726 54.000 0.172 0.000 0.831 130 D CB -0.069 40.829 40.800 0.164 0.000 1.001 130 D HN 0.223 nan 8.370 nan 0.000 0.499 131 L N 1.779 123.082 121.223 0.132 0.000 2.477 131 L HA 0.194 4.536 4.340 0.004 0.000 0.272 131 L C -0.681 176.211 176.870 0.036 0.000 1.157 131 L CA 0.598 55.523 54.840 0.141 0.000 0.889 131 L CB 0.121 42.227 42.059 0.080 0.000 1.158 131 L HN 0.131 nan 8.230 nan 0.000 0.473 132 H N 5.322 124.436 119.070 0.073 0.000 2.572 132 H HA 0.439 4.997 4.556 0.004 0.000 0.359 132 H C -1.103 174.221 175.328 -0.007 0.000 1.134 132 H CA -0.948 55.104 56.048 0.007 0.000 1.187 132 H CB 2.084 31.805 29.762 -0.068 0.000 1.597 132 H HN 0.371 nan 8.280 nan 0.000 0.524 133 L N 2.311 123.550 121.223 0.026 0.000 2.329 133 L HA 0.229 4.571 4.340 0.004 0.000 0.279 133 L C -0.716 176.121 176.870 -0.055 0.000 1.014 133 L CA -0.394 54.436 54.840 -0.016 0.000 0.814 133 L CB 0.960 42.943 42.059 -0.127 0.000 1.257 133 L HN 0.523 nan 8.230 nan 0.000 0.424 134 W N 4.868 126.210 121.300 0.070 0.000 2.311 134 W HA 0.436 5.098 4.660 0.004 0.000 0.310 134 W C -0.262 176.276 176.519 0.032 0.000 1.274 134 W CA -0.272 57.107 57.345 0.057 0.000 1.215 134 W CB 0.667 30.161 29.460 0.056 0.000 1.227 134 W HN 0.113 nan 8.180 nan 0.000 0.523 135 I N 3.549 124.250 120.570 0.218 0.000 2.474 135 I HA 0.437 4.610 4.170 0.004 0.000 0.294 135 I C 0.700 176.887 176.117 0.115 0.000 1.005 135 I CA -0.890 60.434 61.300 0.040 0.000 1.113 135 I CB 0.929 38.701 38.000 -0.380 0.000 1.289 135 I HN 0.476 nan 8.210 nan 0.000 0.436 136 G N 4.680 113.512 108.800 0.054 0.000 2.412 136 G HA2 0.581 4.543 3.960 0.004 0.000 0.318 136 G HA3 0.581 4.543 3.960 0.004 0.000 0.318 136 G C -0.489 174.227 174.900 -0.306 0.000 1.146 136 G CA -0.638 44.334 45.100 -0.214 0.000 0.882 136 G HN 0.588 nan 8.290 nan 0.000 0.501 137 R N 1.169 121.440 120.500 -0.382 0.000 2.343 137 R HA 0.347 4.689 4.340 0.004 0.000 0.320 137 R C 0.141 176.289 176.300 -0.254 0.000 0.956 137 R CA -0.688 55.241 56.100 -0.286 0.000 0.836 137 R CB 0.899 31.063 30.300 -0.228 0.000 1.151 137 R HN 0.551 nan 8.270 nan 0.000 0.450 138 R N 1.573 121.964 120.500 -0.181 0.000 2.643 138 R HA 0.034 4.377 4.340 0.004 0.000 0.270 138 R C 0.212 176.449 176.300 -0.105 0.000 1.061 138 R CA 0.065 56.088 56.100 -0.129 0.000 1.107 138 R CB 0.869 31.124 30.300 -0.076 0.000 0.999 138 R HN 0.572 nan 8.270 nan 0.000 0.460 139 S N 2.255 117.904 115.700 -0.085 0.000 2.568 139 S HA 0.074 4.546 4.470 0.004 0.000 0.282 139 S C -1.559 173.018 174.600 -0.039 0.000 1.338 139 S CA -1.318 56.846 58.200 -0.061 0.000 1.045 139 S CB 0.663 63.836 63.200 -0.045 0.000 0.873 139 S HN 0.374 nan 8.310 nan 0.000 0.516 140 P HA 0.023 nan 4.420 nan 0.000 0.226 140 P C 0.228 177.524 177.300 -0.008 0.000 1.153 140 P CA 0.747 63.836 63.100 -0.018 0.000 0.777 140 P CB 0.035 31.726 31.700 -0.015 0.000 0.794 141 D N -1.096 119.299 120.400 -0.008 0.000 2.355 141 D HA -0.014 4.628 4.640 0.004 0.000 0.218 141 D C 0.551 176.854 176.300 0.006 0.000 1.004 141 D CA 0.572 54.572 54.000 -0.001 0.000 0.880 141 D CB -0.086 40.713 40.800 -0.001 0.000 0.911 141 D HN 0.116 nan 8.370 nan 0.000 0.528 142 K N 1.090 121.493 120.400 0.005 0.000 2.489 142 K HA 0.004 4.326 4.320 0.004 0.000 0.278 142 K C 1.271 177.887 176.600 0.027 0.000 1.000 142 K CA 0.030 56.327 56.287 0.017 0.000 1.012 142 K CB 1.398 33.909 32.500 0.018 0.000 0.903 142 K HN -0.110 nan 8.250 nan 0.000 0.485 143 S N 2.026 117.747 115.700 0.035 0.000 2.368 143 S HA -0.069 4.404 4.470 0.004 0.000 0.225 143 S C 0.752 175.384 174.600 0.054 0.000 1.030 143 S CA 0.649 58.873 58.200 0.039 0.000 0.999 143 S CB 0.319 63.543 63.200 0.040 0.000 0.844 143 S HN 0.342 nan 8.310 nan 0.000 0.459 144 V N 1.215 121.175 119.914 0.076 0.000 2.459 144 V HA 0.712 4.834 4.120 0.004 0.000 0.295 144 V C 0.566 176.728 176.094 0.115 0.000 1.029 144 V CA -0.329 62.041 62.300 0.116 0.000 0.874 144 V CB 0.572 32.502 31.823 0.179 0.000 0.985 144 V HN 0.615 nan 8.190 nan 0.000 0.438 145 A N 5.467 128.361 122.820 0.123 0.000 2.687 145 A HA -0.092 4.230 4.320 0.004 0.000 0.299 145 A C -1.749 175.863 177.584 0.047 0.000 1.497 145 A CA 0.252 52.352 52.037 0.106 0.000 0.751 145 A CB -1.766 17.323 19.000 0.148 0.000 1.048 145 A HN 0.612 nan 8.150 nan 0.000 0.464 146 P HA 0.356 nan 4.420 nan 0.000 0.271 146 P C 1.238 178.532 177.300 -0.010 0.000 1.216 146 P CA 1.517 64.620 63.100 0.006 0.000 0.776 146 P CB 0.801 32.506 31.700 0.008 0.000 0.881 147 G N 1.469 110.248 108.800 -0.035 0.000 2.189 147 G HA2 -0.224 3.739 3.960 0.004 0.000 0.267 147 G HA3 -0.224 3.739 3.960 0.004 0.000 0.267 147 G C 0.276 175.131 174.900 -0.076 0.000 0.975 147 G CA 0.150 45.218 45.100 -0.053 0.000 0.644 147 G HN 0.543 nan 8.290 nan 0.000 0.537 148 K N 0.153 120.511 120.400 -0.070 0.000 2.107 148 K HA 0.577 4.899 4.320 0.004 0.000 0.251 148 K C 1.132 177.610 176.600 -0.203 0.000 1.012 148 K CA -0.552 55.671 56.287 -0.106 0.000 0.920 148 K CB 0.783 33.261 32.500 -0.035 0.000 1.033 148 K HN 0.299 nan 8.250 nan 0.000 0.478 149 L N 0.925 121.923 121.223 -0.376 0.000 2.418 149 L HA 0.246 4.588 4.340 0.004 0.000 0.265 149 L C 0.412 177.090 176.870 -0.320 0.000 1.143 149 L CA -0.125 54.345 54.840 -0.616 0.000 0.809 149 L CB 0.501 41.680 42.059 -1.466 0.000 1.124 149 L HN 0.558 nan 8.230 nan 0.000 0.456 150 D N -0.165 120.149 120.400 -0.143 0.000 2.615 150 D HA 0.268 4.911 4.640 0.004 0.000 0.267 150 D C -0.735 175.660 176.300 0.158 0.000 1.236 150 D CA -0.624 53.420 54.000 0.074 0.000 0.839 150 D CB 1.438 42.233 40.800 -0.008 0.000 1.380 150 D HN 0.470 nan 8.370 nan 0.000 0.433 154 A N 2.685 125.447 122.820 -0.097 0.000 2.589 154 A HA 1.056 5.378 4.320 0.004 0.000 0.296 154 A C -0.388 177.063 177.584 -0.221 0.000 1.062 154 A CA 0.028 51.873 52.037 -0.320 0.000 0.686 154 A CB 2.167 20.850 19.000 -0.528 0.000 1.282 154 A HN 2.171 nan 8.150 nan 0.000 0.404 155 G N -0.346 108.319 108.800 -0.224 0.000 2.632 155 G HA2 0.668 4.630 3.960 0.004 0.000 0.292 155 G HA3 0.668 4.630 3.960 0.004 0.000 0.292 155 G C -0.022 174.886 174.900 0.013 0.000 1.465 155 G CA 0.221 45.283 45.100 -0.062 0.000 0.824 155 G HN 1.530 nan 8.290 nan 0.000 0.509 156 G N -0.911 107.959 108.800 0.117 0.000 2.614 156 G HA2 0.431 4.393 3.960 0.004 0.000 0.239 156 G HA3 0.431 4.393 3.960 0.004 0.000 0.239 156 G C -0.055 174.911 174.900 0.110 0.000 1.240 156 G CA 0.023 45.238 45.100 0.191 0.000 0.842 156 G HN 0.642 nan 8.290 nan 0.000 0.584 157 Q N 1.379 121.150 119.800 -0.047 0.000 2.360 157 Q HA 0.392 4.734 4.340 0.004 0.000 0.254 157 Q C -2.193 173.758 176.000 -0.080 0.000 0.975 157 Q CA -2.046 53.739 55.803 -0.030 0.000 0.912 157 Q CB 1.696 30.458 28.738 0.040 0.000 1.212 157 Q HN 0.288 nan 8.270 nan 0.000 0.452 158 P HA 0.083 nan 4.420 nan 0.000 0.274 158 P C -0.330 177.053 177.300 0.138 0.000 1.231 158 P CA -0.010 63.204 63.100 0.190 0.000 0.790 158 P CB 1.134 32.935 31.700 0.168 0.000 0.951 159 A N 2.522 125.444 122.820 0.170 0.000 1.986 159 A HA -0.201 4.121 4.320 0.004 0.000 0.220 159 A C 1.431 179.054 177.584 0.064 0.000 1.171 159 A CA 2.131 54.237 52.037 0.115 0.000 0.640 159 A CB -1.173 17.900 19.000 0.121 0.000 0.811 159 A HN 0.669 nan 8.150 nan 0.000 0.451 160 D N -1.349 119.092 120.400 0.068 0.000 2.349 160 D HA 0.202 4.844 4.640 0.004 0.000 0.214 160 D C 0.303 176.621 176.300 0.030 0.000 1.063 160 D CA 0.005 54.027 54.000 0.038 0.000 0.847 160 D CB -0.197 40.625 40.800 0.037 0.000 0.933 160 D HN 0.403 nan 8.370 nan 0.000 0.513 161 L N 0.809 122.060 121.223 0.045 0.000 2.341 161 L HA 0.349 4.691 4.340 0.004 0.000 0.267 161 L C 0.659 177.564 176.870 0.059 0.000 1.009 161 L CA -1.159 53.704 54.840 0.040 0.000 0.819 161 L CB 2.054 44.136 42.059 0.039 0.000 1.323 161 L HN -0.056 nan 8.230 nan 0.000 0.425 162 S N 0.966 116.692 115.700 0.044 0.000 2.608 162 S HA 0.250 4.722 4.470 0.004 0.000 0.261 162 S C 1.083 175.720 174.600 0.062 0.000 1.314 162 S CA -0.547 57.697 58.200 0.074 0.000 0.992 162 S CB 0.709 63.931 63.200 0.037 0.000 0.935 162 S HN 0.577 nan 8.310 nan 0.000 0.564 163 L N 0.125 121.381 121.223 0.054 0.000 2.046 163 L HA -0.057 4.286 4.340 0.004 0.000 0.208 163 L C 2.997 179.810 176.870 -0.095 0.000 1.077 163 L CA 1.625 56.432 54.840 -0.054 0.000 0.747 163 L CB -0.589 41.368 42.059 -0.171 0.000 0.896 163 L HN 0.736 nan 8.230 nan 0.000 0.432 164 R N 0.382 120.844 120.500 -0.064 0.000 2.081 164 R HA -0.167 4.175 4.340 0.004 0.000 0.235 164 R C 2.211 178.445 176.300 -0.110 0.000 1.131 164 R CA 1.582 57.613 56.100 -0.116 0.000 0.960 164 R CB -0.325 29.951 30.300 -0.040 0.000 0.856 164 R HN 0.347 nan 8.270 nan 0.000 0.436 165 Q N -0.408 119.358 119.800 -0.058 0.000 2.050 165 Q HA -0.126 4.216 4.340 0.004 0.000 0.202 165 Q C 1.851 177.820 176.000 -0.051 0.000 0.980 165 Q CA 1.815 57.591 55.803 -0.044 0.000 0.840 165 Q CB -0.269 28.459 28.738 -0.017 0.000 0.898 165 Q HN 0.347 nan 8.270 nan 0.000 0.424 166 N N 0.375 119.047 118.700 -0.045 0.000 2.120 166 N HA -0.170 4.572 4.740 0.004 0.000 0.188 166 N C 1.539 176.998 175.510 -0.086 0.000 1.024 166 N CA 0.738 53.764 53.050 -0.040 0.000 0.852 166 N CB -0.212 38.268 38.487 -0.012 0.000 1.003 166 N HN 0.149 nan 8.380 nan 0.000 0.424 167 L N 0.636 121.762 121.223 -0.161 0.000 2.013 167 L HA -0.076 4.266 4.340 0.004 0.000 0.212 167 L C 1.982 178.752 176.870 -0.167 0.000 1.073 167 L CA 1.528 56.228 54.840 -0.234 0.000 0.753 167 L CB -0.620 41.153 42.059 -0.477 0.000 0.890 167 L HN 0.287 nan 8.230 nan 0.000 0.432 168 I N -0.575 119.911 120.570 -0.139 0.000 2.179 168 I HA -0.330 3.842 4.170 0.004 0.000 0.242 168 I C 2.599 178.674 176.117 -0.070 0.000 1.088 168 I CA 1.761 63.000 61.300 -0.101 0.000 1.357 168 I CB -0.425 37.526 38.000 -0.081 0.000 1.051 168 I HN 0.326 nan 8.210 nan 0.000 0.409 169 K N 0.789 121.157 120.400 -0.054 0.000 2.026 169 K HA -0.210 4.112 4.320 0.004 0.000 0.208 169 K C 2.009 178.594 176.600 -0.026 0.000 1.048 169 K CA 1.443 57.712 56.287 -0.030 0.000 0.929 169 K CB 0.021 32.512 32.500 -0.016 0.000 0.713 169 K HN 0.183 nan 8.250 nan 0.000 0.439 170 E N 0.567 120.745 120.200 -0.037 0.000 2.106 170 E HA -0.166 4.186 4.350 0.004 0.000 0.192 170 E C 2.216 178.800 176.600 -0.028 0.000 0.984 170 E CA 0.937 57.320 56.400 -0.027 0.000 0.806 170 E CB -0.553 29.122 29.700 -0.041 0.000 0.750 170 E HN 0.400 nan 8.360 nan 0.000 0.458 171 C N 0.820 120.086 119.300 -0.056 0.000 2.429 171 C HA -0.089 4.373 4.460 0.004 0.000 0.277 171 C C 2.882 177.848 174.990 -0.039 0.000 1.262 171 C CA 0.981 59.959 59.018 -0.067 0.000 1.733 171 C CB -0.986 26.689 27.740 -0.110 0.000 2.010 171 C HN 0.504 nan 8.230 nan 0.000 0.483 172 A N 0.304 123.107 122.820 -0.029 0.000 1.872 172 A HA -0.162 4.160 4.320 0.004 0.000 0.214 172 A C 2.007 179.599 177.584 0.014 0.000 1.187 172 A CA 1.543 53.576 52.037 -0.006 0.000 0.614 172 A CB -0.552 18.442 19.000 -0.010 0.000 0.826 172 A HN 0.697 nan 8.150 nan 0.000 0.442 173 E N -0.432 119.776 120.200 0.014 0.000 2.107 173 E HA -0.150 4.202 4.350 0.004 0.000 0.191 173 E C 1.906 178.537 176.600 0.053 0.000 0.982 173 E CA 1.296 57.714 56.400 0.028 0.000 0.809 173 E CB -0.091 29.623 29.700 0.023 0.000 0.756 173 E HN 0.726 nan 8.360 nan 0.000 0.459 174 E N -0.511 119.727 120.200 0.062 0.000 2.276 174 E HA 0.075 4.427 4.350 0.004 0.000 0.193 174 E C 1.157 177.886 176.600 0.216 0.000 0.983 174 E CA 0.604 57.077 56.400 0.123 0.000 0.861 174 E CB 0.565 30.332 29.700 0.111 0.000 0.817 174 E HN 0.131 nan 8.360 nan 0.000 0.485 175 A N 0.671 123.542 122.820 0.086 0.000 2.653 175 A HA 0.126 4.448 4.320 0.004 0.000 0.248 175 A C 0.082 177.617 177.584 -0.081 0.000 1.211 175 A CA 0.064 52.050 52.037 -0.086 0.000 0.991 175 A CB 0.550 19.409 19.000 -0.235 0.000 1.252 175 A HN 0.118 nan 8.150 nan 0.000 0.593 176 D N -1.229 119.184 120.400 0.022 0.000 2.723 176 D HA -0.163 4.479 4.640 0.004 0.000 0.236 176 D C -0.444 175.934 176.300 0.130 0.000 1.138 176 D CA 0.780 54.817 54.000 0.063 0.000 0.676 176 D CB -1.533 39.327 40.800 0.101 0.000 1.069 176 D HN 0.458 nan 8.370 nan 0.000 0.430 177 L N 0.965 122.230 121.223 0.070 0.000 2.262 177 L HA 0.582 4.925 4.340 0.004 0.000 0.288 177 L C -2.106 174.727 176.870 -0.061 0.000 1.035 177 L CA -1.590 53.240 54.840 -0.015 0.000 0.820 177 L CB 1.040 42.961 42.059 -0.231 0.000 1.204 177 L HN -0.134 nan 8.230 nan 0.000 0.424 178 P HA 0.042 nan 4.420 nan 0.000 0.272 178 P C 0.188 177.445 177.300 -0.072 0.000 1.230 178 P CA -0.180 62.897 63.100 -0.038 0.000 0.788 178 P CB 0.818 32.510 31.700 -0.014 0.000 0.949 179 E N 1.421 121.589 120.200 -0.054 0.000 2.097 179 E HA -0.242 4.110 4.350 0.004 0.000 0.196 179 E C 1.890 178.451 176.600 -0.065 0.000 1.000 179 E CA 1.694 58.058 56.400 -0.059 0.000 0.804 179 E CB -0.480 29.195 29.700 -0.042 0.000 0.740 179 E HN 0.500 nan 8.360 nan 0.000 0.454 180 A N 0.671 123.457 122.820 -0.056 0.000 1.902 180 A HA -0.165 4.157 4.320 0.004 0.000 0.217 180 A C 2.170 179.709 177.584 -0.076 0.000 1.181 180 A CA 1.220 53.225 52.037 -0.054 0.000 0.623 180 A CB -0.563 18.413 19.000 -0.040 0.000 0.818 180 A HN 0.324 nan 8.150 nan 0.000 0.443 181 L N -1.070 120.088 121.223 -0.109 0.000 2.044 181 L HA -0.100 4.243 4.340 0.004 0.000 0.205 181 L C 3.104 179.877 176.870 -0.162 0.000 1.075 181 L CA 0.899 55.643 54.840 -0.160 0.000 0.747 181 L CB -0.487 41.417 42.059 -0.259 0.000 0.903 181 L HN 0.414 nan 8.230 nan 0.000 0.435 182 A N 0.037 122.760 122.820 -0.162 0.000 1.948 182 A HA -0.259 4.063 4.320 0.004 0.000 0.220 182 A C 2.315 179.831 177.584 -0.113 0.000 1.177 182 A CA 1.737 53.685 52.037 -0.148 0.000 0.636 182 A CB -0.578 18.339 19.000 -0.139 0.000 0.815 182 A HN 0.352 nan 8.150 nan 0.000 0.449 183 R N -0.850 119.598 120.500 -0.086 0.000 2.189 183 R HA -0.078 4.265 4.340 0.004 0.000 0.223 183 R C 2.064 178.343 176.300 -0.035 0.000 1.092 183 R CA 1.219 57.285 56.100 -0.057 0.000 0.989 183 R CB -0.174 30.099 30.300 -0.045 0.000 0.876 183 R HN 0.702 nan 8.270 nan 0.000 0.457 184 Q N 0.117 119.888 119.800 -0.047 0.000 2.435 184 Q HA 0.099 4.441 4.340 0.004 0.000 0.207 184 Q C 0.261 176.261 176.000 -0.001 0.000 0.956 184 Q CA 0.165 55.951 55.803 -0.028 0.000 0.917 184 Q CB 0.333 29.041 28.738 -0.050 0.000 0.997 184 Q HN 0.213 nan 8.270 nan 0.000 0.497 185 A N 1.770 124.589 122.820 -0.001 0.000 2.520 185 A HA 0.270 4.593 4.320 0.004 0.000 0.245 185 A C 0.182 177.871 177.584 0.176 0.000 1.072 185 A CA -0.095 51.988 52.037 0.076 0.000 0.761 185 A CB -0.334 18.696 19.000 0.050 0.000 1.004 185 A HN 0.430 nan 8.150 nan 0.000 0.499 186 I N 0.805 121.496 120.570 0.203 0.000 2.460 186 I HA 0.636 4.808 4.170 0.004 0.000 0.298 186 I C -2.534 173.668 176.117 0.142 0.000 0.989 186 I CA -2.863 58.539 61.300 0.171 0.000 1.173 186 I CB 2.124 40.182 38.000 0.096 0.000 1.338 186 I HN 0.317 nan 8.210 nan 0.000 0.456 187 P HA 0.059 nan 4.420 nan 0.000 0.275 187 P C 0.349 177.529 177.300 -0.200 0.000 1.227 187 P CA -0.185 62.673 63.100 -0.404 0.000 0.781 187 P CB 1.601 33.084 31.700 -0.361 0.000 0.906 188 V N -1.083 118.703 119.914 -0.213 0.000 3.382 188 V HA 0.647 4.769 4.120 0.004 0.000 0.296 188 V C 0.516 176.558 176.094 -0.087 0.000 1.529 188 V CA 0.464 62.709 62.300 -0.092 0.000 1.048 188 V CB -0.136 31.678 31.823 -0.016 0.000 0.878 188 V HN 0.848 nan 8.190 nan 0.000 0.442 189 G N -0.294 108.440 108.800 -0.109 0.000 2.302 189 G HA2 0.609 4.572 3.960 0.004 0.000 0.276 189 G HA3 0.609 4.572 3.960 0.004 0.000 0.276 189 G C -0.870 173.985 174.900 -0.074 0.000 1.316 189 G CA 0.104 45.162 45.100 -0.070 0.000 0.988 189 G HN 1.637 nan 8.290 nan 0.000 0.479 190 A N -1.131 121.628 122.820 -0.101 0.000 2.606 190 A HA 0.849 5.172 4.320 0.004 0.000 0.293 190 A C -1.173 176.304 177.584 -0.178 0.000 1.082 190 A CA -0.468 51.447 52.037 -0.203 0.000 0.685 190 A CB 1.363 20.126 19.000 -0.395 0.000 1.284 190 A HN 1.285 nan 8.150 nan 0.000 0.408 191 I N 1.234 121.681 120.570 -0.205 0.000 2.530 191 I HA 0.594 4.766 4.170 0.004 0.000 0.297 191 I C 0.194 176.216 176.117 -0.159 0.000 1.011 191 I CA -0.321 60.900 61.300 -0.132 0.000 1.107 191 I CB 2.555 40.506 38.000 -0.080 0.000 1.285 191 I HN 0.792 nan 8.210 nan 0.000 0.436 192 T N 2.942 117.438 114.554 -0.097 0.000 2.861 192 T HA 0.727 5.079 4.350 0.004 0.000 0.287 192 T C -0.911 173.783 174.700 -0.009 0.000 1.003 192 T CA -0.592 61.421 62.100 -0.145 0.000 0.977 192 T CB 1.488 70.275 68.868 -0.134 0.000 0.996 192 T HN 0.510 nan 8.240 nan 0.000 0.448 193 Y N -0.444 119.833 120.300 -0.038 0.000 2.644 193 Y HA 0.876 5.428 4.550 0.004 0.000 0.338 193 Y C -0.602 175.303 175.900 0.008 0.000 1.119 193 Y CA -1.660 56.444 58.100 0.006 0.000 1.060 193 Y CB 0.811 39.289 38.460 0.031 0.000 1.294 193 Y HN 1.004 nan 8.280 nan 0.000 0.472 197 S N 2.681 118.383 115.700 0.003 0.000 2.726 197 S HA 0.623 5.095 4.470 0.004 0.000 0.308 197 S C -1.963 172.636 174.600 -0.002 0.000 1.115 197 S CA -1.102 57.079 58.200 -0.031 0.000 0.965 197 S CB 1.462 64.655 63.200 -0.011 0.000 1.145 197 S HN 0.393 nan 8.310 nan 0.000 0.532 198 P HA 0.006 nan 4.420 nan 0.000 0.216 198 P C 0.958 178.267 177.300 0.016 0.000 1.150 198 P CA 1.902 64.999 63.100 -0.005 0.000 0.843 198 P CB -0.110 31.582 31.700 -0.014 0.000 0.787 199 A N -2.554 120.282 122.820 0.027 0.000 2.390 199 A HA 0.594 4.916 4.320 0.004 0.000 0.232 199 A C 1.153 178.775 177.584 0.063 0.000 1.233 199 A CA 0.903 52.958 52.037 0.031 0.000 0.907 199 A CB 0.146 19.160 19.000 0.023 0.000 0.967 199 A HN 0.328 nan 8.150 nan 0.000 0.512 200 G N -0.824 108.036 108.800 0.101 0.000 2.609 200 G HA2 0.359 4.321 3.960 0.004 0.000 0.082 200 G HA3 0.359 4.321 3.960 0.004 0.000 0.082 200 G C -1.421 173.542 174.900 0.105 0.000 1.075 200 G CA -0.252 44.955 45.100 0.178 0.000 1.172 200 G HN 0.223 nan 8.290 nan 0.000 0.532 201 I N 0.818 121.415 120.570 0.044 0.000 2.582 201 I HA 0.458 4.631 4.170 0.004 0.000 0.292 201 I C -0.889 175.245 176.117 0.028 0.000 1.066 201 I CA -0.668 60.593 61.300 -0.064 0.000 1.053 201 I CB 2.556 40.385 38.000 -0.285 0.000 1.241 201 I HN 0.199 nan 8.210 nan 0.000 0.421 202 K N 6.504 126.925 120.400 0.037 0.000 2.530 202 K HA 0.356 4.679 4.320 0.004 0.000 0.230 202 K C -2.602 174.003 176.600 0.007 0.000 1.002 202 K CA -1.455 54.882 56.287 0.084 0.000 1.014 202 K CB 1.480 34.102 32.500 0.202 0.000 1.286 202 K HN 0.175 nan 8.250 nan 0.000 0.480 203 P HA 0.218 nan 4.420 nan 0.000 0.245 203 P C -1.234 175.886 177.300 -0.300 0.000 1.740 203 P CA -0.498 62.509 63.100 -0.155 0.000 1.125 203 P CB 0.628 32.297 31.700 -0.052 0.000 1.747 204 D N 1.156 121.208 120.400 -0.580 0.000 2.198 204 D HA 0.430 5.072 4.640 0.004 0.000 0.247 204 D C 0.050 175.958 176.300 -0.653 0.000 1.010 204 D CA 0.013 53.624 54.000 -0.649 0.000 0.880 204 D CB 1.267 41.641 40.800 -0.711 0.000 1.209 204 D HN 0.030 nan 8.370 nan 0.000 0.451 205 T N 1.531 115.797 114.554 -0.479 0.000 2.809 205 T HA 0.464 4.816 4.350 0.004 0.000 0.284 205 T C -0.149 174.318 174.700 -0.390 0.000 0.992 205 T CA -0.618 61.226 62.100 -0.427 0.000 0.957 205 T CB 0.555 69.216 68.868 -0.345 0.000 0.942 205 T HN 0.069 nan 8.240 nan 0.000 0.439 206 L N 3.844 124.843 121.223 -0.373 0.000 2.276 206 L HA 0.549 4.891 4.340 0.004 0.000 0.286 206 L C -0.672 176.018 176.870 -0.300 0.000 1.024 206 L CA -0.880 53.836 54.840 -0.206 0.000 0.826 206 L CB 0.434 42.357 42.059 -0.227 0.000 1.211 206 L HN 0.530 nan 8.230 nan 0.000 0.422 207 F N 3.864 123.819 119.950 0.009 0.000 2.438 207 F HA 0.404 4.933 4.527 0.004 0.000 0.356 207 F C 0.344 176.169 175.800 0.042 0.000 1.099 207 F CA -0.182 57.783 58.000 -0.058 0.000 1.185 207 F CB 0.755 39.681 39.000 -0.123 0.000 1.115 207 F HN 0.249 nan 8.300 nan 0.000 0.526 208 L N 4.329 125.567 121.223 0.025 0.000 2.325 208 L HA 0.551 4.893 4.340 0.004 0.000 0.278 208 L C -1.127 175.637 176.870 -0.178 0.000 1.023 208 L CA -0.980 53.895 54.840 0.057 0.000 0.811 208 L CB 1.417 43.491 42.059 0.025 0.000 1.249 208 L HN 0.513 nan 8.230 nan 0.000 0.431 209 Y N -0.201 120.187 120.300 0.147 0.000 2.512 209 Y HA 0.430 4.982 4.550 0.004 0.000 0.348 209 Y C -0.732 175.281 175.900 0.188 0.000 0.990 209 Y CA -0.947 57.233 58.100 0.133 0.000 1.033 209 Y CB 2.253 40.765 38.460 0.088 0.000 1.259 209 Y HN 0.449 nan 8.280 nan 0.000 0.461 210 D N 2.098 122.705 120.400 0.345 0.000 2.350 210 D HA 0.535 5.177 4.640 0.004 0.000 0.245 210 D C -1.621 174.843 176.300 0.274 0.000 1.036 210 D CA -0.353 53.901 54.000 0.423 0.000 0.848 210 D CB 2.296 43.414 40.800 0.530 0.000 1.307 210 D HN 0.300 nan 8.370 nan 0.000 0.469 211 L N 1.645 122.954 121.223 0.144 0.000 2.439 211 L HA 0.660 5.002 4.340 0.004 0.000 0.270 211 L C -1.106 175.444 176.870 -0.533 0.000 0.972 211 L CA -0.774 54.000 54.840 -0.111 0.000 0.836 211 L CB 1.632 43.630 42.059 -0.102 0.000 1.255 211 L HN 0.423 nan 8.230 nan 0.000 0.404 212 A N 6.299 128.777 122.820 -0.571 0.000 2.395 212 A HA 0.565 4.887 4.320 0.004 0.000 0.286 212 A C -0.411 176.994 177.584 -0.299 0.000 1.193 212 A CA -0.192 51.456 52.037 -0.649 0.000 0.852 212 A CB -0.422 18.417 19.000 -0.269 0.000 1.118 212 A HN 0.745 nan 8.150 nan 0.000 0.524 213 L N 3.831 124.918 121.223 -0.227 0.000 2.379 213 L HA 0.392 4.735 4.340 0.004 0.000 0.269 213 L C -1.981 174.891 176.870 0.005 0.000 1.084 213 L CA -2.108 52.665 54.840 -0.111 0.000 0.802 213 L CB 1.221 43.264 42.059 -0.027 0.000 1.175 213 L HN 0.427 nan 8.230 nan 0.000 0.448 214 P HA 0.031 nan 4.420 nan 0.000 0.269 214 P C 0.167 177.557 177.300 0.150 0.000 1.209 214 P CA -0.261 62.886 63.100 0.079 0.000 0.776 214 P CB 0.522 32.270 31.700 0.079 0.000 0.876 215 E N 1.911 122.181 120.200 0.117 0.000 2.171 215 E HA -0.219 4.133 4.350 0.004 0.000 0.197 215 E C 0.981 177.667 176.600 0.142 0.000 0.997 215 E CA 1.599 58.072 56.400 0.121 0.000 0.810 215 E CB -0.264 29.480 29.700 0.073 0.000 0.738 215 E HN 0.642 nan 8.360 nan 0.000 0.467 216 D N -0.501 119.975 120.400 0.126 0.000 2.339 216 D HA -0.090 4.552 4.640 0.004 0.000 0.217 216 D C 0.517 176.878 176.300 0.101 0.000 1.050 216 D CA -0.393 53.668 54.000 0.102 0.000 0.856 216 D CB -0.621 40.220 40.800 0.068 0.000 0.922 216 D HN -0.027 nan 8.370 nan 0.000 0.518 217 F N 2.464 122.418 119.950 0.007 0.000 2.529 217 F HA 0.305 4.834 4.527 0.004 0.000 0.365 217 F C 0.192 175.883 175.800 -0.181 0.000 1.102 217 F CA -0.240 57.703 58.000 -0.095 0.000 1.271 217 F CB 0.537 39.453 39.000 -0.139 0.000 1.120 217 F HN -0.291 nan 8.300 nan 0.000 0.579 218 R N 6.766 126.436 120.500 -1.384 0.000 2.502 218 R HA 0.340 4.682 4.340 0.004 0.000 0.300 218 R C -2.841 172.158 176.300 -2.169 0.000 0.984 218 R CA -2.191 53.056 56.100 -1.423 0.000 0.882 218 R CB 1.431 31.293 30.300 -0.731 0.000 1.180 218 R HN 0.402 nan 8.270 nan 0.000 0.444 219 P HA 0.173 nan 4.420 nan 0.000 0.271 219 P C -0.920 175.580 177.300 -1.333 0.000 1.216 219 P CA -0.127 61.998 63.100 -1.625 0.000 0.776 219 P CB 0.618 31.163 31.700 -1.925 0.000 0.881 220 H N 0.393 119.193 119.070 -0.450 0.000 2.637 220 H HA 0.264 4.822 4.556 0.004 0.000 0.363 220 H C 0.784 176.182 175.328 0.118 0.000 1.131 220 H CA -0.820 55.172 56.048 -0.092 0.000 1.183 220 H CB 0.892 30.588 29.762 -0.109 0.000 1.637 220 H HN 0.335 nan 8.280 nan 0.000 0.531 221 N N 2.299 121.224 118.700 0.376 0.000 3.243 221 N HA -0.046 4.697 4.740 0.004 0.000 0.310 221 N C 0.132 175.729 175.510 0.145 0.000 1.313 221 N CA -0.013 53.213 53.050 0.293 0.000 1.204 221 N CB -0.254 38.320 38.487 0.144 0.000 1.483 221 N HN 0.599 nan 8.380 nan 0.000 0.553 222 T N 0.585 115.215 114.554 0.127 0.000 2.620 222 T HA -0.271 4.081 4.350 0.004 0.000 0.267 222 T C 0.961 175.690 174.700 0.049 0.000 1.044 222 T CA 2.289 64.431 62.100 0.070 0.000 1.161 222 T CB -0.276 68.625 68.868 0.056 0.000 0.862 222 T HN 0.679 nan 8.240 nan 0.000 0.438 223 D N 0.404 120.835 120.400 0.051 0.000 2.339 223 D HA 0.209 4.851 4.640 0.004 0.000 0.217 223 D C 1.481 177.796 176.300 0.025 0.000 1.050 223 D CA 0.745 54.765 54.000 0.033 0.000 0.856 223 D CB -0.734 40.085 40.800 0.031 0.000 0.922 223 D HN 0.537 nan 8.370 nan 0.000 0.518 224 G N 0.334 109.150 108.800 0.027 0.000 2.168 224 G HA2 -0.352 3.610 3.960 0.004 0.000 0.263 224 G HA3 -0.352 3.610 3.960 0.004 0.000 0.263 224 G C 0.195 175.087 174.900 -0.013 0.000 0.977 224 G CA 0.488 45.591 45.100 0.005 0.000 0.659 224 G HN 0.488 nan 8.290 nan 0.000 0.533 228 D N -2.573 117.644 120.400 -0.305 0.000 2.738 228 D HA 0.669 5.311 4.640 0.004 0.000 0.308 228 D C -1.612 174.391 176.300 -0.496 0.000 1.311 228 D CA -0.140 53.717 54.000 -0.239 0.000 0.799 228 D CB 0.954 41.713 40.800 -0.069 0.000 1.332 228 D HN 0.025 nan 8.370 nan 0.000 0.441 232 W N 5.243 126.480 121.300 -0.106 0.000 2.689 232 W HA 0.696 5.358 4.660 0.004 0.000 0.340 232 W C -2.309 174.138 176.519 -0.120 0.000 1.060 232 W CA -2.550 54.777 57.345 -0.030 0.000 1.218 232 W CB 1.470 30.926 29.460 -0.006 0.000 1.410 232 W HN 0.277 nan 8.180 nan 0.000 0.528 233 P HA 0.050 nan 4.420 nan 0.000 0.266 233 P C 0.485 177.701 177.300 -0.140 0.000 1.195 233 P CA 0.613 63.427 63.100 -0.476 0.000 0.768 233 P CB 0.685 32.169 31.700 -0.359 0.000 0.838 234 A N 4.298 127.031 122.820 -0.146 0.000 1.917 234 A HA -0.241 4.081 4.320 0.004 0.000 0.219 234 A C 2.148 179.741 177.584 0.014 0.000 1.182 234 A CA 2.386 54.401 52.037 -0.036 0.000 0.633 234 A CB -1.699 17.308 19.000 0.012 0.000 0.819 234 A HN 0.555 nan 8.150 nan 0.000 0.448 235 A N -0.434 122.383 122.820 -0.006 0.000 1.940 235 A HA -0.197 4.125 4.320 0.004 0.000 0.219 235 A C 2.132 179.738 177.584 0.037 0.000 1.176 235 A CA 2.054 54.105 52.037 0.023 0.000 0.631 235 A CB -0.457 18.543 19.000 0.001 0.000 0.814 235 A HN 0.593 nan 8.150 nan 0.000 0.446 236 K N -0.245 120.161 120.400 0.010 0.000 2.097 236 K HA -0.081 4.241 4.320 0.004 0.000 0.206 236 K C 1.773 178.491 176.600 0.196 0.000 1.049 236 K CA 1.515 57.802 56.287 -0.001 0.000 0.933 236 K CB -0.218 32.175 32.500 -0.179 0.000 0.717 236 K HN 0.264 nan 8.250 nan 0.000 0.442 237 V N 0.713 120.811 119.914 0.307 0.000 2.307 237 V HA -0.216 3.906 4.120 0.004 0.000 0.245 237 V C 2.340 178.510 176.094 0.125 0.000 1.045 237 V CA 1.458 63.963 62.300 0.342 0.000 1.024 237 V CB -0.169 31.746 31.823 0.154 0.000 0.651 237 V HN 0.139 nan 8.190 nan 0.000 0.449 238 V N -0.064 119.909 119.914 0.097 0.000 2.295 238 V HA -0.207 3.915 4.120 0.004 0.000 0.246 238 V C 2.594 178.828 176.094 0.234 0.000 1.049 238 V CA 1.884 64.270 62.300 0.144 0.000 1.024 238 V CB -0.637 31.282 31.823 0.160 0.000 0.648 238 V HN 0.559 nan 8.190 nan 0.000 0.447 239 E N 0.281 120.580 120.200 0.164 0.000 2.150 239 E HA -0.117 4.235 4.350 0.004 0.000 0.193 239 E C 2.358 179.039 176.600 0.135 0.000 0.985 239 E CA 1.311 57.779 56.400 0.113 0.000 0.814 239 E CB -0.502 29.229 29.700 0.052 0.000 0.752 239 E HN 0.574 nan 8.360 nan 0.000 0.466 240 A N 1.163 124.109 122.820 0.210 0.000 1.908 240 A HA -0.151 4.172 4.320 0.004 0.000 0.218 240 A C 2.599 180.368 177.584 0.309 0.000 1.181 240 A CA 1.506 53.730 52.037 0.312 0.000 0.627 240 A CB -0.645 18.714 19.000 0.599 0.000 0.818 240 A HN 0.142 nan 8.150 nan 0.000 0.445 241 V N -0.120 119.927 119.914 0.222 0.000 2.453 241 V HA -0.203 3.919 4.120 0.004 0.000 0.247 241 V C 2.620 178.927 176.094 0.355 0.000 1.048 241 V CA 2.046 64.464 62.300 0.197 0.000 1.049 241 V CB -0.779 31.032 31.823 -0.020 0.000 0.672 241 V HN 0.652 nan 8.190 nan 0.000 0.457 242 R N 0.627 121.261 120.500 0.223 0.000 2.091 242 R HA -0.171 4.171 4.340 0.004 0.000 0.238 242 R C 2.045 178.298 176.300 -0.080 0.000 1.136 242 R CA 2.153 58.146 56.100 -0.179 0.000 0.959 242 R CB -0.170 29.806 30.300 -0.541 0.000 0.856 242 R HN 0.671 nan 8.270 nan 0.000 0.437 243 T N -3.479 111.089 114.554 0.024 0.000 3.040 243 T HA 0.130 4.482 4.350 0.004 0.000 0.266 243 T C 0.470 175.210 174.700 0.067 0.000 1.005 243 T CA 0.105 62.209 62.100 0.007 0.000 0.906 243 T CB 0.519 69.376 68.868 -0.017 0.000 1.082 243 T HN 0.300 nan 8.240 nan 0.000 0.531 244 T N -1.212 113.438 114.554 0.159 0.000 2.838 244 T HA 0.569 4.921 4.350 0.004 0.000 0.292 244 T C -0.724 174.131 174.700 0.257 0.000 1.113 244 T CA -0.771 61.432 62.100 0.172 0.000 1.008 244 T CB 2.147 71.119 68.868 0.174 0.000 1.259 244 T HN -0.084 nan 8.240 nan 0.000 0.520 245 E N 0.021 120.347 120.200 0.209 0.000 2.609 245 E HA 0.344 4.696 4.350 0.004 0.000 0.208 245 E C 1.369 178.077 176.600 0.180 0.000 1.013 245 E CA -0.197 56.344 56.400 0.234 0.000 1.093 245 E CB 0.559 30.365 29.700 0.177 0.000 1.129 245 E HN 0.735 nan 8.360 nan 0.000 0.450 246 A N 0.369 123.304 122.820 0.193 0.000 1.969 246 A HA -0.023 4.300 4.320 0.004 0.000 0.218 246 A C 0.800 178.351 177.584 -0.055 0.000 1.169 246 A CA 0.733 52.812 52.037 0.070 0.000 0.635 246 A CB -0.158 18.892 19.000 0.084 0.000 0.810 246 A HN 0.124 nan 8.150 nan 0.000 0.445 247 F N -0.012 119.950 119.950 0.021 0.000 2.375 247 F HA 0.358 4.887 4.527 0.004 0.000 0.333 247 F C 0.717 176.500 175.800 -0.028 0.000 1.104 247 F CA -0.668 57.312 58.000 -0.033 0.000 1.149 247 F CB 0.866 39.820 39.000 -0.077 0.000 1.190 247 F HN 0.042 nan 8.300 nan 0.000 0.533 248 K N 2.849 123.316 120.400 0.112 0.000 2.527 248 K HA -0.077 4.245 4.320 0.004 0.000 0.278 248 K C 1.114 177.707 176.600 -0.013 0.000 0.981 248 K CA -0.031 56.292 56.287 0.060 0.000 1.009 248 K CB 0.276 32.769 32.500 -0.013 0.000 0.895 248 K HN 0.619 nan 8.250 nan 0.000 0.493 249 F N 3.365 123.325 119.950 0.017 0.000 2.087 249 F HA -0.321 4.208 4.527 0.004 0.000 0.299 249 F C 1.496 177.222 175.800 -0.122 0.000 1.100 249 F CA 1.681 59.658 58.000 -0.038 0.000 1.226 249 F CB -0.722 38.257 39.000 -0.035 0.000 0.983 249 F HN 0.687 nan 8.300 nan 0.000 0.479 250 N N 0.821 118.963 118.700 -0.929 0.000 2.424 250 N HA -0.048 4.695 4.740 0.004 0.000 0.178 250 N C 1.341 176.613 175.510 -0.397 0.000 1.060 250 N CA 1.124 53.782 53.050 -0.652 0.000 0.901 250 N CB -0.993 37.050 38.487 -0.739 0.000 0.979 250 N HN 0.382 nan 8.380 nan 0.000 0.451 251 V N 1.398 121.132 119.914 -0.301 0.000 2.490 251 V HA -0.200 3.922 4.120 0.004 0.000 0.250 251 V C 1.985 177.948 176.094 -0.218 0.000 1.061 251 V CA 1.312 63.520 62.300 -0.154 0.000 1.064 251 V CB -0.744 31.110 31.823 0.051 0.000 0.670 251 V HN 0.319 nan 8.190 nan 0.000 0.461 252 N N 0.740 119.287 118.700 -0.256 0.000 2.060 252 N HA -0.200 4.542 4.740 0.004 0.000 0.195 252 N C 1.806 177.156 175.510 -0.266 0.000 1.028 252 N CA 1.765 54.597 53.050 -0.363 0.000 0.861 252 N CB -0.419 37.707 38.487 -0.602 0.000 1.029 252 N HN 0.437 nan 8.380 nan 0.000 0.428 253 L N 0.670 121.760 121.223 -0.221 0.000 2.046 253 L HA -0.156 4.186 4.340 0.004 0.000 0.208 253 L C 2.727 179.498 176.870 -0.166 0.000 1.077 253 L CA 1.757 56.496 54.840 -0.168 0.000 0.747 253 L CB -1.415 40.561 42.059 -0.138 0.000 0.896 253 L HN 0.318 nan 8.230 nan 0.000 0.432 254 T N -2.521 111.923 114.554 -0.183 0.000 2.833 254 T HA -0.111 4.241 4.350 0.004 0.000 0.269 254 T C 1.814 176.457 174.700 -0.096 0.000 1.054 254 T CA 1.281 63.305 62.100 -0.126 0.000 1.135 254 T CB -0.659 68.139 68.868 -0.117 0.000 0.869 254 T HN 0.100 nan 8.240 nan 0.000 0.466 255 V N 1.376 121.175 119.914 -0.192 0.000 2.358 255 V HA -0.028 4.094 4.120 0.004 0.000 0.246 255 V C 2.707 178.704 176.094 -0.161 0.000 1.047 255 V CA 1.496 63.668 62.300 -0.213 0.000 1.035 255 V CB -0.640 30.942 31.823 -0.401 0.000 0.658 255 V HN 0.489 nan 8.190 nan 0.000 0.452 256 I N 0.649 121.071 120.570 -0.247 0.000 2.208 256 I HA -0.294 3.878 4.170 0.004 0.000 0.245 256 I C 2.357 178.332 176.117 -0.238 0.000 1.097 256 I CA 2.295 63.372 61.300 -0.373 0.000 1.363 256 I CB -0.442 37.325 38.000 -0.388 0.000 1.051 256 I HN 0.428 nan 8.210 nan 0.000 0.413 257 D N 0.657 120.972 120.400 -0.142 0.000 2.104 257 D HA -0.290 4.352 4.640 0.004 0.000 0.194 257 D C 2.135 178.427 176.300 -0.014 0.000 0.994 257 D CA 1.348 55.295 54.000 -0.088 0.000 0.830 257 D CB -0.166 40.597 40.800 -0.061 0.000 0.959 257 D HN 0.269 nan 8.370 nan 0.000 0.452 258 F N 0.837 120.730 119.950 -0.095 0.000 2.095 258 F HA -0.149 4.380 4.527 0.004 0.000 0.298 258 F C 2.192 177.981 175.800 -0.018 0.000 1.104 258 F CA 1.775 59.758 58.000 -0.028 0.000 1.232 258 F CB -0.502 38.435 39.000 -0.105 0.000 0.987 258 F HN 0.058 nan 8.300 nan 0.000 0.475 259 A N 0.569 123.450 122.820 0.102 0.000 1.908 259 A HA -0.186 4.136 4.320 0.004 0.000 0.218 259 A C 2.232 179.781 177.584 -0.059 0.000 1.181 259 A CA 2.083 54.124 52.037 0.006 0.000 0.627 259 A CB -1.229 17.717 19.000 -0.091 0.000 0.818 259 A HN 0.517 nan 8.150 nan 0.000 0.445 260 I N -1.069 119.440 120.570 -0.102 0.000 2.179 260 I HA -0.252 3.920 4.170 0.004 0.000 0.242 260 I C 2.751 178.817 176.117 -0.085 0.000 1.088 260 I CA 1.451 62.704 61.300 -0.080 0.000 1.357 260 I CB -0.278 37.629 38.000 -0.155 0.000 1.051 260 I HN 0.250 nan 8.210 nan 0.000 0.409 261 R N -0.512 119.903 120.500 -0.143 0.000 2.148 261 R HA -0.061 4.281 4.340 0.004 0.000 0.223 261 R C 1.498 177.567 176.300 -0.385 0.000 1.088 261 R CA 0.829 56.791 56.100 -0.230 0.000 0.985 261 R CB -0.181 29.974 30.300 -0.241 0.000 0.880 261 R HN 0.503 nan 8.270 nan 0.000 0.451 262 H N -0.992 117.841 119.070 -0.394 0.000 2.520 262 H HA 0.144 4.703 4.556 0.004 0.000 0.284 262 H C 0.795 175.999 175.328 -0.207 0.000 1.037 262 H CA 0.538 56.346 56.048 -0.399 0.000 1.168 262 H CB 1.014 30.344 29.762 -0.719 0.000 1.497 262 H HN 0.420 nan 8.280 nan 0.000 0.547 263 G N 1.620 110.381 108.800 -0.065 0.000 2.176 263 G HA2 -0.275 3.687 3.960 0.004 0.000 0.252 263 G HA3 -0.275 3.687 3.960 0.004 0.000 0.252 263 G C 1.041 175.948 174.900 0.012 0.000 1.024 263 G CA 0.421 45.508 45.100 -0.022 0.000 0.755 263 G HN 0.409 nan 8.290 nan 0.000 0.507 264 L N -0.458 120.779 121.223 0.024 0.000 2.270 264 L HA 0.320 4.663 4.340 0.004 0.000 0.210 264 L C 1.787 178.703 176.870 0.076 0.000 1.104 264 L CA 0.923 55.794 54.840 0.051 0.000 0.804 264 L CB -0.243 41.857 42.059 0.069 0.000 0.937 264 L HN 0.615 nan 8.230 nan 0.000 0.450 265 I N -4.132 116.489 120.570 0.085 0.000 2.693 265 I HA 0.549 4.721 4.170 0.004 0.000 0.303 265 I C -1.227 174.984 176.117 0.157 0.000 1.025 265 I CA -0.757 60.629 61.300 0.143 0.000 1.086 265 I CB 2.328 40.435 38.000 0.179 0.000 1.268 265 I HN -0.243 nan 8.210 nan 0.000 0.440 266 D N 5.520 125.985 120.400 0.108 0.000 2.863 266 D HA 0.347 4.989 4.640 0.004 0.000 0.245 266 D C -2.167 174.000 176.300 -0.222 0.000 1.211 266 D CA -1.942 52.031 54.000 -0.045 0.000 0.888 266 D CB 3.176 43.957 40.800 -0.032 0.000 1.483 266 D HN 0.342 nan 8.370 nan 0.000 0.533 267 P HA -0.074 nan 4.420 nan 0.000 0.225 267 P C 0.633 177.730 177.300 -0.338 0.000 1.148 267 P CA 0.497 63.072 63.100 -0.875 0.000 0.779 267 P CB 0.673 31.703 31.700 -1.116 0.000 0.780 268 D N 0.055 120.327 120.400 -0.212 0.000 2.310 268 D HA -0.063 4.580 4.640 0.004 0.000 0.212 268 D C 1.513 177.775 176.300 -0.064 0.000 0.965 268 D CA 0.949 54.881 54.000 -0.113 0.000 0.879 268 D CB -0.061 40.690 40.800 -0.083 0.000 0.921 268 D HN 0.482 nan 8.370 nan 0.000 0.510 269 N N -0.931 117.740 118.700 -0.047 0.000 1.952 269 N HA -0.069 4.673 4.740 0.004 0.000 0.228 269 N C -0.012 175.523 175.510 0.041 0.000 1.398 269 N CA -0.204 52.844 53.050 -0.002 0.000 0.817 269 N CB 0.581 39.068 38.487 0.001 0.000 1.101 269 N HN -0.179 nan 8.380 nan 0.000 0.498 270 E N 3.538 123.784 120.200 0.076 0.000 2.217 270 E HA 0.310 4.663 4.350 0.004 0.000 0.279 270 E C -2.403 174.298 176.600 0.168 0.000 1.068 270 E CA -1.849 54.651 56.400 0.166 0.000 0.882 270 E CB 0.777 30.651 29.700 0.291 0.000 1.039 270 E HN 0.151 nan 8.360 nan 0.000 0.418 271 P HA 0.013 nan 4.420 nan 0.000 0.266 271 P C -0.775 176.607 177.300 0.137 0.000 1.195 271 P CA 0.311 63.471 63.100 0.101 0.000 0.768 271 P CB 0.422 32.157 31.700 0.059 0.000 0.838 272 D N -0.121 120.348 120.400 0.115 0.000 2.911 272 D HA -0.268 4.374 4.640 0.004 0.000 0.227 272 D C 0.694 177.078 176.300 0.139 0.000 1.164 272 D CA 0.698 54.763 54.000 0.108 0.000 0.782 272 D CB -1.532 39.315 40.800 0.077 0.000 1.094 272 D HN 0.522 nan 8.370 nan 0.000 0.425 273 Y N 0.699 121.025 120.300 0.043 0.000 2.081 273 Y HA -0.306 4.246 4.550 0.004 0.000 0.280 273 Y C 2.615 178.526 175.900 0.018 0.000 1.163 273 Y CA 2.683 60.803 58.100 0.033 0.000 1.135 273 Y CB -0.078 38.396 38.460 0.023 0.000 0.970 273 Y HN 0.152 nan 8.280 nan 0.000 0.498 274 Q N -0.420 119.497 119.800 0.195 0.000 2.084 274 Q HA -0.243 4.099 4.340 0.004 0.000 0.202 274 Q C 2.301 178.312 176.000 0.019 0.000 0.978 274 Q CA 1.749 57.612 55.803 0.099 0.000 0.844 274 Q CB -0.178 28.626 28.738 0.109 0.000 0.898 274 Q HN 0.612 nan 8.270 nan 0.000 0.426 275 E N 0.531 120.748 120.200 0.029 0.000 2.106 275 E HA -0.176 4.176 4.350 0.004 0.000 0.192 275 E C 1.887 178.481 176.600 -0.011 0.000 0.984 275 E CA 0.632 57.040 56.400 0.013 0.000 0.806 275 E CB 0.020 29.735 29.700 0.026 0.000 0.750 275 E HN 0.317 nan 8.360 nan 0.000 0.458 276 I N 0.505 121.057 120.570 -0.030 0.000 2.163 276 I HA -0.305 3.867 4.170 0.004 0.000 0.243 276 I C 2.210 178.256 176.117 -0.118 0.000 1.085 276 I CA 0.750 62.011 61.300 -0.066 0.000 1.347 276 I CB -0.188 37.759 38.000 -0.088 0.000 1.044 276 I HN 0.179 nan 8.210 nan 0.000 0.408 277 L N 0.669 121.783 121.223 -0.182 0.000 2.046 277 L HA -0.197 4.145 4.340 0.004 0.000 0.208 277 L C 2.683 179.504 176.870 -0.082 0.000 1.077 277 L CA 2.153 56.891 54.840 -0.171 0.000 0.747 277 L CB -1.054 40.885 42.059 -0.200 0.000 0.896 277 L HN 0.221 nan 8.230 nan 0.000 0.432 278 A N -0.548 122.244 122.820 -0.048 0.000 1.908 278 A HA -0.138 4.184 4.320 0.004 0.000 0.218 278 A C 2.373 179.953 177.584 -0.006 0.000 1.181 278 A CA 1.789 53.816 52.037 -0.016 0.000 0.627 278 A CB -1.379 17.621 19.000 -0.000 0.000 0.818 278 A HN 0.445 nan 8.150 nan 0.000 0.445 279 G N -0.725 108.071 108.800 -0.006 0.000 2.534 279 G HA2 0.022 3.984 3.960 0.004 0.000 0.217 279 G HA3 0.022 3.984 3.960 0.004 0.000 0.217 279 G C 1.363 176.274 174.900 0.019 0.000 1.128 279 G CA 0.696 45.805 45.100 0.016 0.000 0.784 279 G HN 0.441 nan 8.290 nan 0.000 0.542 280 L N -0.156 121.058 121.223 -0.015 0.000 2.478 280 L HA 0.148 4.490 4.340 0.004 0.000 0.223 280 L C 1.929 178.789 176.870 -0.015 0.000 1.140 280 L CA 0.313 55.141 54.840 -0.021 0.000 0.842 280 L CB 0.060 42.078 42.059 -0.068 0.000 0.953 280 L HN 0.035 nan 8.230 nan 0.000 0.452 281 R N 0.526 121.019 120.500 -0.011 0.000 2.609 281 R HA 0.251 4.594 4.340 0.004 0.000 0.326 281 R C 0.454 176.761 176.300 0.012 0.000 1.090 281 R CA -0.097 55.996 56.100 -0.011 0.000 1.072 281 R CB 0.252 30.543 30.300 -0.015 0.000 1.330 281 R HN 0.067 nan 8.270 nan 0.000 0.572 282 G N 1.215 110.038 108.800 0.039 0.000 2.365 282 G HA2 0.225 4.188 3.960 0.004 0.000 0.249 282 G HA3 0.225 4.188 3.960 0.004 0.000 0.249 282 G C 0.054 174.990 174.900 0.060 0.000 1.288 282 G CA -0.268 44.871 45.100 0.065 0.000 0.887 282 G HN 0.161 nan 8.290 nan 0.000 0.524 283 R N 0.000 120.540 120.500 0.067 0.000 2.786 283 R HA 0.000 4.342 4.340 0.004 0.000 0.208 283 R CA 0.000 56.132 56.100 0.053 0.000 0.921 283 R CB 0.000 30.328 30.300 0.046 0.000 0.687 283 R HN 0.000 nan 8.270 nan 0.000 0.535