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 3fnm_1_A DATA FIRST_RESID 31 DATA SEQUENCE PIKNTKVGLA LSSHPLASEI GQKVLEEGGN AIDAAVAIGF ALAVVHPAAG DATA SEQUENCE NIGGGGFAVI HLANGENVAL DFREKAPLKA TKNMFLDKQG NVVPKLSEDG DATA SEQUENCE YLAAGVPGTV AGMEAMLKKY GTKKLSQLID PAIKLAENGY AISQRQAETL DATA SEQUENCE KEARERFLKY SSSKKYFFKK GHLDYQEGDL FVQKDLAKTL NQIKTLGAKG DATA SEQUENCE FYQGQVAELI EKDMKKNGGI ITKEDLASYN VKWRKPVVGS YRGYKIISMS DATA SEQUENCE PPSSGGTHLI QILNVMENAD LSALGYGASK NIHIAAEAMR QAYADRSVYM DATA SEQUENCE GDADFVSVPV DKLINKAYAK KIFDTIQPDT VTPSSQIKPG MG 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 31 P HA 0.000 nan 4.420 nan 0.000 0.216 31 P C 0.000 177.296 177.300 -0.006 0.000 1.155 31 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 31 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 32 I N 0.741 121.307 120.570 -0.005 0.000 2.932 32 I HA 0.079 4.249 4.170 0.000 0.000 0.295 32 I C 0.765 176.882 176.117 -0.000 0.000 1.227 32 I CA 0.634 61.932 61.300 -0.002 0.000 1.429 32 I CB 0.228 38.227 38.000 -0.001 0.000 1.339 32 I HN 0.216 nan 8.210 nan 0.000 0.589 33 K N 5.743 126.144 120.400 0.002 0.000 2.464 33 K HA 0.400 4.720 4.320 0.000 0.000 0.253 33 K C -1.375 175.228 176.600 0.006 0.000 0.933 33 K CA -0.729 55.560 56.287 0.003 0.000 0.801 33 K CB 1.691 34.192 32.500 0.002 0.000 1.271 33 K HN 0.648 nan 8.250 nan 0.000 0.430 34 N N 1.355 120.059 118.700 0.007 0.000 2.324 34 N HA 0.157 4.897 4.740 0.000 0.000 0.285 34 N C -0.754 174.762 175.510 0.009 0.000 1.076 34 N CA -0.215 52.840 53.050 0.009 0.000 0.864 34 N CB 2.177 40.671 38.487 0.011 0.000 1.632 34 N HN 0.730 nan 8.380 nan 0.000 0.478 35 T N -0.861 113.698 114.554 0.009 0.000 3.170 35 T HA 0.275 4.625 4.350 0.000 0.000 0.288 35 T C 0.897 175.603 174.700 0.010 0.000 0.992 35 T CA -0.044 62.062 62.100 0.009 0.000 0.909 35 T CB 0.536 69.409 68.868 0.008 0.000 1.133 35 T HN 0.532 nan 8.240 nan 0.000 0.530 36 K N 1.114 121.520 120.400 0.011 0.000 2.448 36 K HA 0.283 4.603 4.320 0.000 0.000 0.220 36 K C 1.655 178.263 176.600 0.014 0.000 1.259 36 K CA 0.927 57.221 56.287 0.012 0.000 0.810 36 K CB 0.525 33.031 32.500 0.011 0.000 1.540 36 K HN 0.136 nan 8.250 nan 0.000 0.434 37 V N -1.365 118.558 119.914 0.015 0.000 3.660 37 V HA 0.469 4.589 4.120 0.000 0.000 0.276 37 V C 0.577 176.683 176.094 0.019 0.000 1.317 37 V CA 0.418 62.729 62.300 0.017 0.000 1.097 37 V CB -0.312 31.521 31.823 0.017 0.000 0.863 37 V HN 0.607 nan 8.190 nan 0.000 0.438 38 G N 0.491 109.302 108.800 0.018 0.000 2.548 38 G HA2 -0.079 3.881 3.960 0.000 0.000 0.208 38 G HA3 -0.079 3.881 3.960 0.000 0.000 0.208 38 G C -1.054 173.857 174.900 0.019 0.000 1.308 38 G CA -0.244 44.868 45.100 0.020 0.000 0.924 38 G HN 0.564 nan 8.290 nan 0.000 0.540 39 L N -0.119 121.116 121.223 0.020 0.000 2.388 39 L HA 0.784 5.124 4.340 0.000 0.000 0.264 39 L C 0.264 177.148 176.870 0.023 0.000 0.998 39 L CA -0.611 54.240 54.840 0.019 0.000 0.817 39 L CB 2.360 44.429 42.059 0.016 0.000 1.338 39 L HN 1.519 nan 8.230 nan 0.000 0.414 40 A N 4.181 127.015 122.820 0.023 0.000 2.363 40 A HA 0.772 5.092 4.320 0.000 0.000 0.296 40 A C -1.133 176.465 177.584 0.024 0.000 1.237 40 A CA -0.319 51.734 52.037 0.026 0.000 0.773 40 A CB 0.680 19.697 19.000 0.028 0.000 1.153 40 A HN 0.590 nan 8.150 nan 0.000 0.473 41 L N 2.809 124.047 121.223 0.025 0.000 2.356 41 L HA 0.698 5.038 4.340 0.000 0.000 0.277 41 L C 0.372 177.258 176.870 0.027 0.000 0.996 41 L CA -0.409 54.444 54.840 0.021 0.000 0.822 41 L CB 2.087 44.156 42.059 0.016 0.000 1.256 41 L HN 0.855 nan 8.230 nan 0.000 0.413 42 S N 0.410 116.127 115.700 0.027 0.000 2.732 42 S HA 0.394 4.864 4.470 0.000 0.000 0.293 42 S C 0.314 174.927 174.600 0.022 0.000 1.159 42 S CA -0.614 57.608 58.200 0.037 0.000 0.847 42 S CB 1.837 65.069 63.200 0.052 0.000 1.169 42 S HN 0.377 nan 8.310 nan 0.000 0.501 43 S N 0.530 116.245 115.700 0.024 0.000 2.603 43 S HA 0.176 4.646 4.470 0.000 0.000 0.220 43 S C -0.051 174.492 174.600 -0.095 0.000 0.967 43 S CA 0.042 58.218 58.200 -0.039 0.000 0.920 43 S CB -0.606 62.570 63.200 -0.040 0.000 0.773 43 S HN 0.684 nan 8.310 nan 0.000 0.529 44 H N 1.000 120.001 119.070 -0.116 0.000 2.744 44 H HA 0.265 4.821 4.556 0.000 0.000 0.339 44 H C -2.507 172.779 175.328 -0.070 0.000 1.004 44 H CA -1.950 54.024 56.048 -0.123 0.000 1.257 44 H CB 2.181 31.853 29.762 -0.150 0.000 1.552 44 H HN -0.106 nan 8.280 nan 0.000 0.522 45 P HA -0.127 nan 4.420 nan 0.000 0.218 45 P C 1.716 179.097 177.300 0.135 0.000 1.148 45 P CA 0.793 63.909 63.100 0.027 0.000 0.822 45 P CB 0.623 32.293 31.700 -0.049 0.000 0.784 46 L N -0.903 120.516 121.223 0.326 0.000 2.056 46 L HA -0.113 4.227 4.340 0.000 0.000 0.207 46 L C 2.640 179.539 176.870 0.047 0.000 1.078 46 L CA 1.543 56.466 54.840 0.139 0.000 0.749 46 L CB -1.111 40.975 42.059 0.045 0.000 0.901 46 L HN -0.054 nan 8.230 nan 0.000 0.433 47 A N -0.647 122.199 122.820 0.043 0.000 1.898 47 A HA -0.158 4.162 4.320 0.000 0.000 0.216 47 A C 2.492 180.095 177.584 0.030 0.000 1.181 47 A CA 1.863 53.902 52.037 0.003 0.000 0.620 47 A CB -0.529 18.467 19.000 -0.006 0.000 0.819 47 A HN 0.367 nan 8.150 nan 0.000 0.442 48 S N -0.442 115.287 115.700 0.048 0.000 2.368 48 S HA -0.201 4.269 4.470 0.000 0.000 0.225 48 S C 1.950 176.568 174.600 0.029 0.000 1.030 48 S CA 1.454 59.675 58.200 0.035 0.000 0.999 48 S CB -0.327 62.890 63.200 0.029 0.000 0.844 48 S HN 0.776 nan 8.310 nan 0.000 0.459 49 E N 0.994 121.213 120.200 0.032 0.000 2.110 49 E HA -0.150 4.200 4.350 0.000 0.000 0.193 49 E C 1.947 178.560 176.600 0.022 0.000 0.988 49 E CA 1.037 57.452 56.400 0.026 0.000 0.804 49 E CB -0.211 29.507 29.700 0.029 0.000 0.745 49 E HN 0.501 nan 8.360 nan 0.000 0.458 50 I N 0.701 121.283 120.570 0.019 0.000 2.226 50 I HA -0.172 3.998 4.170 0.000 0.000 0.245 50 I C 2.535 178.666 176.117 0.022 0.000 1.100 50 I CA 1.219 62.528 61.300 0.016 0.000 1.374 50 I CB -0.458 37.548 38.000 0.009 0.000 1.057 50 I HN 0.267 nan 8.210 nan 0.000 0.413 51 G N -0.313 108.502 108.800 0.025 0.000 2.422 51 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 51 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 51 G C 1.558 176.473 174.900 0.026 0.000 1.146 51 G CA 0.621 45.738 45.100 0.028 0.000 0.769 51 G HN 0.273 nan 8.290 nan 0.000 0.547 52 Q N 0.505 120.319 119.800 0.023 0.000 2.079 52 Q HA 0.010 4.350 4.340 0.000 0.000 0.200 52 Q C 2.384 178.396 176.000 0.020 0.000 0.974 52 Q CA 1.786 57.602 55.803 0.021 0.000 0.840 52 Q CB -0.294 28.456 28.738 0.019 0.000 0.898 52 Q HN 0.514 nan 8.270 nan 0.000 0.430 53 K N -0.931 119.480 120.400 0.019 0.000 2.032 53 K HA -0.139 4.181 4.320 0.000 0.000 0.209 53 K C 1.821 178.432 176.600 0.018 0.000 1.048 53 K CA 1.562 57.859 56.287 0.017 0.000 0.927 53 K CB -0.186 32.323 32.500 0.016 0.000 0.712 53 K HN 0.132 nan 8.250 nan 0.000 0.441 54 V N 1.706 121.633 119.914 0.021 0.000 2.282 54 V HA -0.297 3.823 4.120 0.000 0.000 0.249 54 V C 2.309 178.418 176.094 0.024 0.000 1.057 54 V CA 1.898 64.212 62.300 0.024 0.000 1.032 54 V CB -0.459 31.382 31.823 0.030 0.000 0.645 54 V HN 0.337 nan 8.190 nan 0.000 0.447 55 L N -0.394 120.844 121.223 0.024 0.000 2.046 55 L HA -0.214 4.126 4.340 0.000 0.000 0.208 55 L C 2.580 179.461 176.870 0.020 0.000 1.077 55 L CA 1.822 56.676 54.840 0.023 0.000 0.747 55 L CB -0.730 41.343 42.059 0.024 0.000 0.896 55 L HN 0.381 nan 8.230 nan 0.000 0.432 56 E N 0.087 120.298 120.200 0.018 0.000 2.153 56 E HA -0.205 4.145 4.350 0.000 0.000 0.194 56 E C 1.522 178.130 176.600 0.014 0.000 0.988 56 E CA 1.007 57.416 56.400 0.015 0.000 0.811 56 E CB -0.003 29.706 29.700 0.014 0.000 0.746 56 E HN 0.554 nan 8.360 nan 0.000 0.466 57 E N -0.636 119.573 120.200 0.015 0.000 2.465 57 E HA 0.090 4.440 4.350 0.000 0.000 0.191 57 E C 0.758 177.367 176.600 0.015 0.000 1.053 57 E CA 0.289 56.697 56.400 0.014 0.000 0.869 57 E CB 0.793 30.501 29.700 0.013 0.000 0.977 57 E HN 0.355 nan 8.360 nan 0.000 0.483 58 G N 1.266 110.076 108.800 0.017 0.000 2.159 58 G HA2 -0.223 3.737 3.960 0.000 0.000 0.227 58 G HA3 -0.223 3.737 3.960 0.000 0.000 0.227 58 G C 0.531 175.444 174.900 0.021 0.000 0.986 58 G CA -0.332 44.779 45.100 0.017 0.000 0.651 58 G HN 0.466 nan 8.290 nan 0.000 0.523 59 G N 0.185 108.999 108.800 0.024 0.000 2.606 59 G HA2 0.536 4.496 3.960 0.000 0.000 0.252 59 G HA3 0.536 4.496 3.960 0.000 0.000 0.252 59 G C 0.397 175.317 174.900 0.033 0.000 1.206 59 G CA 0.438 45.556 45.100 0.030 0.000 0.861 59 G HN 0.977 nan 8.290 nan 0.000 0.561 60 N N -0.737 117.986 118.700 0.039 0.000 2.476 60 N HA 0.444 5.184 4.740 0.000 0.000 0.287 60 N C 1.378 176.916 175.510 0.047 0.000 1.262 60 N CA 0.022 53.097 53.050 0.041 0.000 0.980 60 N CB 0.694 39.208 38.487 0.044 0.000 1.163 60 N HN 0.444 nan 8.380 nan 0.000 0.592 61 A N -0.300 122.547 122.820 0.046 0.000 1.978 61 A HA -0.096 4.224 4.320 0.000 0.000 0.220 61 A C 1.986 179.607 177.584 0.062 0.000 1.170 61 A CA 1.352 53.419 52.037 0.050 0.000 0.636 61 A CB -0.995 18.034 19.000 0.049 0.000 0.810 61 A HN 0.610 nan 8.150 nan 0.000 0.448 62 I N 0.282 120.898 120.570 0.076 0.000 2.286 62 I HA -0.159 4.011 4.170 0.000 0.000 0.245 62 I C 1.858 178.027 176.117 0.086 0.000 1.104 62 I CA 1.308 62.669 61.300 0.101 0.000 1.397 62 I CB -0.449 37.644 38.000 0.154 0.000 1.072 62 I HN 0.207 nan 8.210 nan 0.000 0.417 63 D N 1.065 121.511 120.400 0.076 0.000 2.106 63 D HA -0.238 4.402 4.640 0.000 0.000 0.191 63 D C 2.312 178.647 176.300 0.060 0.000 0.997 63 D CA 1.952 55.992 54.000 0.066 0.000 0.834 63 D CB -0.391 40.442 40.800 0.054 0.000 0.956 63 D HN 0.368 nan 8.370 nan 0.000 0.448 64 A N 1.120 123.971 122.820 0.052 0.000 1.902 64 A HA -0.071 4.249 4.320 0.000 0.000 0.217 64 A C 2.347 179.957 177.584 0.043 0.000 1.181 64 A CA 2.467 54.531 52.037 0.045 0.000 0.623 64 A CB -0.739 18.285 19.000 0.040 0.000 0.818 64 A HN 0.259 nan 8.150 nan 0.000 0.443 65 A N -0.654 122.192 122.820 0.045 0.000 1.933 65 A HA 0.022 4.342 4.320 0.000 0.000 0.218 65 A C 2.216 179.801 177.584 0.002 0.000 1.175 65 A CA 1.746 53.801 52.037 0.031 0.000 0.628 65 A CB -0.813 18.215 19.000 0.046 0.000 0.814 65 A HN 0.378 nan 8.150 nan 0.000 0.444 66 V N -0.219 119.708 119.914 0.021 0.000 2.307 66 V HA -0.226 3.894 4.120 0.000 0.000 0.245 66 V C 3.062 179.216 176.094 0.099 0.000 1.045 66 V CA 1.856 64.168 62.300 0.020 0.000 1.024 66 V CB -1.241 30.634 31.823 0.088 0.000 0.651 66 V HN 0.610 nan 8.190 nan 0.000 0.449 67 A N 0.010 122.896 122.820 0.111 0.000 1.883 67 A HA -0.210 4.110 4.320 0.000 0.000 0.217 67 A C 2.191 179.826 177.584 0.084 0.000 1.186 67 A CA 2.086 54.197 52.037 0.122 0.000 0.624 67 A CB -0.606 18.437 19.000 0.072 0.000 0.822 67 A HN 0.503 nan 8.150 nan 0.000 0.444 68 I N -0.364 120.228 120.570 0.037 0.000 2.208 68 I HA -0.229 3.941 4.170 0.000 0.000 0.245 68 I C 2.685 178.787 176.117 -0.025 0.000 1.097 68 I CA 1.159 62.467 61.300 0.013 0.000 1.363 68 I CB -0.600 37.409 38.000 0.016 0.000 1.051 68 I HN 0.418 nan 8.210 nan 0.000 0.413 69 G N 0.529 109.272 108.800 -0.095 0.000 2.418 69 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 69 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 69 G C 1.444 176.172 174.900 -0.287 0.000 1.158 69 G CA 0.553 45.514 45.100 -0.231 0.000 0.771 69 G HN 0.230 nan 8.290 nan 0.000 0.545 70 F N 1.619 121.527 119.950 -0.069 0.000 2.206 70 F HA 0.185 4.712 4.527 -0.000 0.000 0.298 70 F C 2.988 178.742 175.800 -0.077 0.000 1.090 70 F CA 0.599 58.553 58.000 -0.078 0.000 1.323 70 F CB -0.507 38.448 39.000 -0.076 0.000 1.028 70 F HN 0.231 nan 8.300 nan 0.000 0.492 71 A N 0.376 123.251 122.820 0.092 0.000 1.883 71 A HA -0.157 4.163 4.320 0.000 0.000 0.217 71 A C 2.222 179.764 177.584 -0.070 0.000 1.186 71 A CA 1.550 53.581 52.037 -0.011 0.000 0.624 71 A CB -1.170 17.813 19.000 -0.029 0.000 0.822 71 A HN 0.388 nan 8.150 nan 0.000 0.444 72 L N -0.778 120.421 121.223 -0.041 0.000 2.201 72 L HA -0.144 4.196 4.340 0.000 0.000 0.212 72 L C 2.908 179.771 176.870 -0.011 0.000 1.105 72 L CA 0.715 55.544 54.840 -0.019 0.000 0.775 72 L CB -0.458 41.624 42.059 0.039 0.000 0.913 72 L HN 0.439 nan 8.230 nan 0.000 0.440 73 A N -0.636 122.173 122.820 -0.018 0.000 2.125 73 A HA -0.081 4.239 4.320 0.000 0.000 0.219 73 A C 2.163 179.766 177.584 0.031 0.000 1.156 73 A CA 1.513 53.552 52.037 0.003 0.000 0.671 73 A CB -0.323 18.686 19.000 0.015 0.000 0.794 73 A HN 0.255 nan 8.150 nan 0.000 0.459 74 V N -0.994 118.914 119.914 -0.010 0.000 2.806 74 V HA -0.063 4.057 4.120 0.000 0.000 0.239 74 V C 2.341 178.397 176.094 -0.062 0.000 1.113 74 V CA 1.336 63.628 62.300 -0.012 0.000 1.137 74 V CB 0.205 31.989 31.823 -0.065 0.000 0.865 74 V HN 0.481 nan 8.190 nan 0.000 0.482 75 V N -2.204 117.500 119.914 -0.351 0.000 3.506 75 V HA 0.184 4.305 4.120 0.000 0.000 0.263 75 V C 1.155 177.112 176.094 -0.228 0.000 1.203 75 V CA 1.193 62.991 62.300 -0.837 0.000 1.133 75 V CB -0.463 30.567 31.823 -1.321 0.000 0.802 75 V HN 0.627 nan 8.190 nan 0.000 0.459 76 H N 1.466 120.480 119.070 -0.094 0.000 2.616 76 H HA 0.452 5.008 4.556 0.000 0.000 0.229 76 H C -2.247 173.133 175.328 0.087 0.000 1.418 76 H CA -2.340 53.741 56.048 0.054 0.000 1.248 76 H CB 1.089 30.876 29.762 0.042 0.000 1.822 76 H HN 0.239 nan 8.280 nan 0.000 0.522 77 P HA -0.043 nan 4.420 nan 0.000 0.230 77 P C 1.264 178.553 177.300 -0.019 0.000 1.158 77 P CA 0.933 64.114 63.100 0.135 0.000 0.769 77 P CB 0.187 32.114 31.700 0.377 0.000 0.807 78 A N -0.107 122.683 122.820 -0.051 0.000 2.070 78 A HA 0.094 4.414 4.320 0.000 0.000 0.220 78 A C 2.061 179.499 177.584 -0.242 0.000 1.159 78 A CA 2.145 54.107 52.037 -0.124 0.000 0.656 78 A CB -0.716 18.266 19.000 -0.031 0.000 0.800 78 A HN 0.324 nan 8.150 nan 0.000 0.453 79 A N -2.050 120.507 122.820 -0.438 0.000 1.609 79 A HA 0.525 4.845 4.320 0.000 0.000 0.215 79 A C 1.422 178.836 177.584 -0.284 0.000 1.796 79 A CA 0.745 52.540 52.037 -0.403 0.000 1.303 79 A CB -0.843 17.823 19.000 -0.556 0.000 1.240 79 A HN 1.043 nan 8.150 nan 0.000 0.429 80 G N 0.856 109.466 108.800 -0.317 0.000 2.554 80 G HA2 0.416 4.376 3.960 0.000 0.000 0.238 80 G HA3 0.416 4.376 3.960 0.000 0.000 0.238 80 G C -0.356 174.492 174.900 -0.085 0.000 1.259 80 G CA 0.643 45.675 45.100 -0.113 0.000 0.843 80 G HN 1.252 nan 8.290 nan 0.000 0.582 81 N N -1.353 117.300 118.700 -0.078 0.000 3.265 81 N HA 0.259 4.999 4.740 0.000 0.000 0.235 81 N C 0.012 175.459 175.510 -0.106 0.000 1.343 81 N CA -0.608 52.400 53.050 -0.070 0.000 0.904 81 N CB 0.972 39.410 38.487 -0.081 0.000 1.492 81 N HN 0.541 nan 8.380 nan 0.000 0.504 82 I N -4.099 116.422 120.570 -0.083 0.000 4.227 82 I HA 0.523 4.693 4.170 0.000 0.000 0.334 82 I C 0.952 176.956 176.117 -0.188 0.000 1.341 82 I CA -0.265 60.925 61.300 -0.183 0.000 1.123 82 I CB 0.632 38.553 38.000 -0.131 0.000 1.097 82 I HN 0.634 nan 8.210 nan 0.000 0.399 83 G N 1.326 110.095 108.800 -0.052 0.000 3.141 83 G HA2 0.525 4.485 3.960 0.000 0.000 0.218 83 G HA3 0.525 4.485 3.960 0.000 0.000 0.218 83 G C 0.480 175.355 174.900 -0.042 0.000 1.170 83 G CA 0.448 45.554 45.100 0.009 0.000 0.769 83 G HN 0.531 nan 8.290 nan 0.000 0.546 84 G N -1.085 107.661 108.800 -0.090 0.000 3.302 84 G HA2 0.709 4.669 3.960 0.000 0.000 0.170 84 G HA3 0.709 4.669 3.960 0.000 0.000 0.170 84 G C -0.134 174.697 174.900 -0.115 0.000 1.119 84 G CA -0.066 44.977 45.100 -0.096 0.000 0.826 84 G HN 0.752 nan 8.290 nan 0.000 0.646 85 G N -2.972 105.749 108.800 -0.130 0.000 2.554 85 G HA2 0.731 4.691 3.960 0.000 0.000 0.306 85 G HA3 0.731 4.691 3.960 0.000 0.000 0.306 85 G C -0.480 174.159 174.900 -0.435 0.000 1.320 85 G CA 0.416 45.418 45.100 -0.164 0.000 0.800 85 G HN 1.903 nan 8.290 nan 0.000 0.481 86 G N -1.990 106.124 108.800 -1.143 0.000 2.356 86 G HA2 0.597 4.557 3.960 0.000 0.000 0.281 86 G HA3 0.597 4.557 3.960 0.000 0.000 0.281 86 G C -2.104 171.340 174.900 -2.426 0.000 1.246 86 G CA -0.564 43.622 45.100 -1.524 0.000 0.889 86 G HN 0.895 nan 8.290 nan 0.000 0.486 87 F N 0.160 119.535 119.950 -0.959 0.000 2.588 87 F HA 0.833 5.360 4.527 -0.000 0.000 0.310 87 F C 0.389 176.128 175.800 -0.103 0.000 1.082 87 F CA -0.503 57.182 58.000 -0.525 0.000 0.929 87 F CB 2.626 41.472 39.000 -0.256 0.000 1.254 87 F HN 0.811 nan 8.300 nan 0.000 0.455 88 A N 1.584 124.586 122.820 0.304 0.000 2.356 88 A HA 0.818 5.138 4.320 0.000 0.000 0.310 88 A C -1.649 176.066 177.584 0.218 0.000 1.075 88 A CA -0.736 51.471 52.037 0.283 0.000 0.746 88 A CB 1.322 20.518 19.000 0.327 0.000 1.221 88 A HN 0.539 nan 8.150 nan 0.000 0.443 89 V N 3.693 123.704 119.914 0.163 0.000 2.417 89 V HA 0.484 4.604 4.120 0.000 0.000 0.291 89 V C -0.452 175.718 176.094 0.128 0.000 1.024 89 V CA -0.139 62.239 62.300 0.131 0.000 0.861 89 V CB 1.210 33.081 31.823 0.080 0.000 0.985 89 V HN 0.733 nan 8.190 nan 0.000 0.436 90 I N 4.181 124.826 120.570 0.125 0.000 2.466 90 I HA 0.412 4.582 4.170 0.000 0.000 0.289 90 I C -0.762 175.385 176.117 0.050 0.000 1.026 90 I CA -0.629 60.715 61.300 0.075 0.000 1.078 90 I CB 1.882 39.904 38.000 0.036 0.000 1.249 90 I HN 0.681 nan 8.210 nan 0.000 0.429 91 H N 6.487 125.535 119.070 -0.036 0.000 2.476 91 H HA 0.623 5.179 4.556 0.000 0.000 0.328 91 H C -1.339 173.938 175.328 -0.086 0.000 1.073 91 H CA -0.305 55.713 56.048 -0.051 0.000 1.229 91 H CB 1.061 30.812 29.762 -0.018 0.000 1.432 91 H HN 0.454 nan 8.280 nan 0.000 0.477 92 L N 4.486 125.374 121.223 -0.560 0.000 2.360 92 L HA 0.378 4.718 4.340 0.000 0.000 0.271 92 L C 1.510 178.123 176.870 -0.429 0.000 1.057 92 L CA -0.328 54.263 54.840 -0.415 0.000 0.803 92 L CB 1.403 43.227 42.059 -0.390 0.000 1.207 92 L HN 0.886 nan 8.230 nan 0.000 0.445 93 A N 2.009 124.716 122.820 -0.189 0.000 1.958 93 A HA -0.240 4.080 4.320 0.000 0.000 0.221 93 A C 1.696 179.218 177.584 -0.104 0.000 1.178 93 A CA 2.287 54.269 52.037 -0.092 0.000 0.642 93 A CB -0.777 18.200 19.000 -0.038 0.000 0.816 93 A HN 0.953 nan 8.150 nan 0.000 0.453 94 N N -1.300 117.317 118.700 -0.138 0.000 2.461 94 N HA 0.221 4.961 4.740 0.000 0.000 0.188 94 N C 1.038 176.482 175.510 -0.111 0.000 1.134 94 N CA 1.502 54.494 53.050 -0.097 0.000 0.878 94 N CB -0.219 38.224 38.487 -0.073 0.000 0.972 94 N HN 0.904 nan 8.380 nan 0.000 0.456 95 G N -0.435 108.235 108.800 -0.216 0.000 2.238 95 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 95 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 95 G C -0.362 174.428 174.900 -0.183 0.000 0.996 95 G CA -0.087 44.922 45.100 -0.152 0.000 0.632 95 G HN 0.462 nan 8.290 nan 0.000 0.503 96 E N 1.188 121.256 120.200 -0.220 0.000 2.392 96 E HA 0.366 4.716 4.350 0.000 0.000 0.264 96 E C -0.330 176.167 176.600 -0.170 0.000 1.024 96 E CA -0.112 56.197 56.400 -0.150 0.000 0.903 96 E CB 0.399 30.022 29.700 -0.129 0.000 0.963 96 E HN 0.310 nan 8.360 nan 0.000 0.432 97 N N 1.805 120.479 118.700 -0.044 0.000 2.399 97 N HA 0.313 5.053 4.740 0.000 0.000 0.280 97 N C -0.983 174.547 175.510 0.033 0.000 1.008 97 N CA -0.348 52.714 53.050 0.019 0.000 0.894 97 N CB 1.972 40.517 38.487 0.096 0.000 1.273 97 N HN 0.267 nan 8.380 nan 0.000 0.486 98 V N -1.180 118.766 119.914 0.053 0.000 3.040 98 V HA 1.014 5.134 4.120 0.000 0.000 0.312 98 V C -0.787 175.446 176.094 0.232 0.000 1.115 98 V CA -0.982 61.412 62.300 0.156 0.000 0.998 98 V CB 1.689 33.624 31.823 0.187 0.000 1.042 98 V HN 0.657 nan 8.190 nan 0.000 0.433 99 A N 3.045 126.043 122.820 0.297 0.000 2.371 99 A HA 0.894 5.214 4.320 0.000 0.000 0.311 99 A C -1.272 176.481 177.584 0.283 0.000 1.068 99 A CA -0.646 51.539 52.037 0.247 0.000 0.744 99 A CB 1.622 20.699 19.000 0.129 0.000 1.239 99 A HN 1.599 nan 8.150 nan 0.000 0.435 100 L N 2.032 123.349 121.223 0.157 0.000 2.298 100 L HA 0.527 4.867 4.340 0.000 0.000 0.284 100 L C -0.813 176.110 176.870 0.088 0.000 1.013 100 L CA -0.263 54.497 54.840 -0.134 0.000 0.824 100 L CB 1.481 43.324 42.059 -0.360 0.000 1.221 100 L HN 0.677 nan 8.230 nan 0.000 0.418 101 D N 4.727 125.157 120.400 0.050 0.000 2.380 101 D HA 0.168 4.808 4.640 0.000 0.000 0.230 101 D C -0.392 175.931 176.300 0.039 0.000 1.154 101 D CA -0.262 53.821 54.000 0.138 0.000 0.859 101 D CB 0.240 41.145 40.800 0.175 0.000 1.045 101 D HN 0.372 nan 8.370 nan 0.000 0.495 102 F N 2.130 121.977 119.950 -0.171 0.000 2.879 102 F HA 0.471 4.998 4.527 -0.000 0.000 0.354 102 F C 0.265 175.956 175.800 -0.181 0.000 1.291 102 F CA -1.374 56.565 58.000 -0.101 0.000 1.238 102 F CB -0.277 38.641 39.000 -0.137 0.000 1.005 102 F HN 0.018 nan 8.300 nan 0.000 0.508 103 R N 1.923 122.206 120.500 -0.363 0.000 2.643 103 R HA 0.204 4.544 4.340 0.000 0.000 0.270 103 R C -0.104 176.211 176.300 0.026 0.000 1.061 103 R CA 0.017 55.910 56.100 -0.345 0.000 1.107 103 R CB 0.349 30.491 30.300 -0.263 0.000 0.999 103 R HN 0.435 nan 8.270 nan 0.000 0.460 104 E N 2.175 122.362 120.200 -0.022 0.000 2.418 104 E HA 0.074 4.424 4.350 0.000 0.000 0.261 104 E C -0.479 176.221 176.600 0.167 0.000 1.070 104 E CA 0.525 56.978 56.400 0.087 0.000 0.931 104 E CB 0.497 30.205 29.700 0.013 0.000 0.954 104 E HN 0.382 nan 8.360 nan 0.000 0.439 105 K N 0.829 121.375 120.400 0.243 0.000 2.156 105 K HA 0.582 4.902 4.320 0.000 0.000 0.254 105 K C -0.691 175.974 176.600 0.108 0.000 0.950 105 K CA -0.964 55.422 56.287 0.165 0.000 0.849 105 K CB 1.821 34.437 32.500 0.193 0.000 1.100 105 K HN 0.566 nan 8.250 nan 0.000 0.434 106 A N 3.713 126.559 122.820 0.044 0.000 2.511 106 A HA 0.194 4.514 4.320 0.000 0.000 0.242 106 A C -2.142 175.473 177.584 0.052 0.000 1.069 106 A CA -0.811 51.245 52.037 0.032 0.000 0.763 106 A CB -0.610 18.372 19.000 -0.030 0.000 1.001 106 A HN 0.404 nan 8.150 nan 0.000 0.498 107 P HA 0.081 nan 4.420 nan 0.000 0.270 107 P C 0.884 178.210 177.300 0.044 0.000 1.227 107 P CA -0.317 62.821 63.100 0.065 0.000 0.788 107 P CB 0.351 32.085 31.700 0.057 0.000 0.926 108 L N 0.402 121.656 121.223 0.052 0.000 2.187 108 L HA -0.181 4.159 4.340 0.000 0.000 0.213 108 L C 1.876 178.760 176.870 0.024 0.000 1.100 108 L CA 1.729 56.595 54.840 0.043 0.000 0.765 108 L CB -0.592 41.495 42.059 0.047 0.000 0.904 108 L HN 0.402 nan 8.230 nan 0.000 0.437 109 K N -0.035 120.374 120.400 0.016 0.000 2.404 109 K HA 0.203 4.523 4.320 0.000 0.000 0.194 109 K C 0.816 177.400 176.600 -0.027 0.000 1.023 109 K CA -0.032 56.253 56.287 -0.003 0.000 1.094 109 K CB 0.219 32.718 32.500 -0.002 0.000 0.841 109 K HN 0.195 nan 8.250 nan 0.000 0.523 110 A N 2.104 124.907 122.820 -0.028 0.000 2.520 110 A HA 0.129 4.449 4.320 0.000 0.000 0.235 110 A C 0.457 178.001 177.584 -0.066 0.000 1.065 110 A CA 0.353 52.353 52.037 -0.061 0.000 0.764 110 A CB 0.047 19.023 19.000 -0.040 0.000 1.002 110 A HN 0.289 nan 8.150 nan 0.000 0.502 111 T N -0.878 113.616 114.554 -0.100 0.000 2.900 111 T HA 0.453 4.803 4.350 0.000 0.000 0.303 111 T C 0.673 175.325 174.700 -0.079 0.000 1.142 111 T CA -0.390 61.665 62.100 -0.075 0.000 1.007 111 T CB 1.565 70.392 68.868 -0.068 0.000 1.156 111 T HN 0.675 nan 8.240 nan 0.000 0.490 112 K N 1.033 121.407 120.400 -0.043 0.000 2.052 112 K HA -0.197 4.123 4.320 0.000 0.000 0.215 112 K C 0.888 177.479 176.600 -0.014 0.000 1.053 112 K CA 2.191 58.466 56.287 -0.020 0.000 0.934 112 K CB -0.197 32.299 32.500 -0.007 0.000 0.717 112 K HN 0.571 nan 8.250 nan 0.000 0.450 113 N N 0.551 119.232 118.700 -0.031 0.000 2.320 113 N HA 0.053 4.793 4.740 0.000 0.000 0.237 113 N C 0.861 176.327 175.510 -0.074 0.000 1.129 113 N CA 0.226 53.264 53.050 -0.020 0.000 0.854 113 N CB 0.347 38.829 38.487 -0.008 0.000 1.083 113 N HN 0.475 nan 8.380 nan 0.000 0.504 114 M N -2.166 117.320 119.600 -0.191 0.000 2.358 114 M HA 0.041 4.521 4.480 0.000 0.000 0.264 114 M C 0.101 176.130 176.300 -0.452 0.000 1.064 114 M CA 1.532 56.611 55.300 -0.368 0.000 1.093 114 M CB -0.436 31.835 32.600 -0.548 0.000 1.401 114 M HN -0.138 nan 8.290 nan 0.000 0.440 115 F N 1.515 121.471 119.950 0.009 0.000 2.641 115 F HA 0.497 5.024 4.527 0.000 0.000 0.302 115 F C 0.205 176.012 175.800 0.011 0.000 1.098 115 F CA -0.425 57.582 58.000 0.012 0.000 1.318 115 F CB -0.118 38.888 39.000 0.010 0.000 1.035 115 F HN 0.020 nan 8.300 nan 0.000 0.551 116 L N -0.122 121.166 121.223 0.109 0.000 2.322 116 L HA 0.436 4.776 4.340 0.000 0.000 0.269 116 L C -0.085 176.813 176.870 0.046 0.000 1.012 116 L CA -1.290 53.596 54.840 0.077 0.000 0.815 116 L CB 1.209 43.301 42.059 0.054 0.000 1.295 116 L HN -0.020 nan 8.230 nan 0.000 0.438 117 D N -0.070 120.355 120.400 0.041 0.000 2.478 117 D HA 0.120 4.760 4.640 0.000 0.000 0.274 117 D C 0.770 177.082 176.300 0.019 0.000 1.234 117 D CA -0.588 53.430 54.000 0.029 0.000 1.069 117 D CB 0.726 41.544 40.800 0.030 0.000 1.113 117 D HN 0.330 nan 8.370 nan 0.000 0.571 118 K N -1.037 119.372 120.400 0.015 0.000 2.034 118 K HA -0.223 4.097 4.320 0.000 0.000 0.214 118 K C 1.939 178.545 176.600 0.011 0.000 1.051 118 K CA 1.775 58.069 56.287 0.011 0.000 0.931 118 K CB -0.189 32.317 32.500 0.010 0.000 0.715 118 K HN 0.424 nan 8.250 nan 0.000 0.446 119 Q N -1.366 118.442 119.800 0.013 0.000 2.415 119 Q HA 0.126 4.466 4.340 0.000 0.000 0.206 119 Q C 0.379 176.388 176.000 0.014 0.000 0.946 119 Q CA 0.498 56.309 55.803 0.012 0.000 0.951 119 Q CB 0.603 29.348 28.738 0.012 0.000 1.026 119 Q HN 0.590 nan 8.270 nan 0.000 0.510 120 G N 0.878 109.688 108.800 0.017 0.000 2.136 120 G HA2 -0.216 3.744 3.960 0.000 0.000 0.242 120 G HA3 -0.216 3.744 3.960 0.000 0.000 0.242 120 G C -0.346 174.569 174.900 0.025 0.000 0.989 120 G CA -0.213 44.899 45.100 0.020 0.000 0.682 120 G HN 0.263 nan 8.290 nan 0.000 0.522 121 N N -0.178 118.538 118.700 0.027 0.000 2.405 121 N HA 0.477 5.217 4.740 0.000 0.000 0.299 121 N C 0.545 176.080 175.510 0.042 0.000 1.075 121 N CA -0.486 52.582 53.050 0.029 0.000 0.884 121 N CB 2.022 40.522 38.487 0.022 0.000 1.194 121 N HN 0.042 nan 8.380 nan 0.000 0.491 122 V N 1.709 121.649 119.914 0.044 0.000 2.644 122 V HA -0.065 4.055 4.120 0.000 0.000 0.305 122 V C 0.412 176.540 176.094 0.057 0.000 1.053 122 V CA 0.065 62.399 62.300 0.058 0.000 1.186 122 V CB 0.343 32.187 31.823 0.036 0.000 0.895 122 V HN 0.285 nan 8.190 nan 0.000 0.490 123 V N 8.700 128.665 119.914 0.085 0.000 2.389 123 V HA 0.191 4.311 4.120 0.000 0.000 0.264 123 V C -1.950 174.181 176.094 0.061 0.000 1.049 123 V CA -1.626 60.721 62.300 0.078 0.000 0.932 123 V CB 0.838 32.726 31.823 0.108 0.000 1.011 123 V HN 0.811 nan 8.190 nan 0.000 0.475 124 P HA 0.074 nan 4.420 nan 0.000 0.261 124 P C 0.491 177.805 177.300 0.024 0.000 1.183 124 P CA 0.194 63.307 63.100 0.020 0.000 0.761 124 P CB 0.119 31.829 31.700 0.016 0.000 0.785 125 K N 0.139 120.539 120.400 0.000 0.000 3.529 125 K HA -0.233 4.087 4.320 0.000 0.000 0.313 125 K C 0.958 177.566 176.600 0.013 0.000 1.316 125 K CA 0.421 56.706 56.287 -0.003 0.000 0.988 125 K CB -1.776 30.736 32.500 0.020 0.000 1.252 125 K HN 0.254 nan 8.250 nan 0.000 0.438 126 L N 1.397 122.645 121.223 0.042 0.000 2.083 126 L HA -0.096 4.244 4.340 0.000 0.000 0.209 126 L C 2.187 179.055 176.870 -0.003 0.000 1.083 126 L CA 2.487 57.410 54.840 0.137 0.000 0.752 126 L CB -0.313 41.924 42.059 0.297 0.000 0.899 126 L HN 0.389 nan 8.230 nan 0.000 0.433 127 S N -2.647 112.814 115.700 -0.399 0.000 2.603 127 S HA 0.040 4.510 4.470 0.000 0.000 0.220 127 S C 1.368 175.749 174.600 -0.364 0.000 0.967 127 S CA 0.536 58.219 58.200 -0.862 0.000 0.920 127 S CB -0.132 62.417 63.200 -1.084 0.000 0.773 127 S HN 0.636 nan 8.310 nan 0.000 0.529 128 E N 0.387 120.478 120.200 -0.181 0.000 2.354 128 E HA 0.185 4.535 4.350 0.000 0.000 0.203 128 E C -0.746 175.821 176.600 -0.055 0.000 0.841 128 E CA -0.001 56.333 56.400 -0.111 0.000 1.046 128 E CB 0.247 29.893 29.700 -0.089 0.000 1.040 128 E HN 0.352 nan 8.360 nan 0.000 0.504 129 D N 0.478 120.881 120.400 0.006 0.000 2.344 129 D HA 0.488 5.128 4.640 0.000 0.000 0.239 129 D C 0.318 176.686 176.300 0.112 0.000 1.064 129 D CA 0.485 54.535 54.000 0.085 0.000 0.829 129 D CB 1.616 42.520 40.800 0.174 0.000 1.129 129 D HN 0.270 nan 8.370 nan 0.000 0.506 130 G N 0.981 109.720 108.800 -0.101 0.000 2.526 130 G HA2 -0.267 3.693 3.960 0.000 0.000 0.250 130 G HA3 -0.267 3.693 3.960 0.000 0.000 0.250 130 G C 0.074 174.885 174.900 -0.149 0.000 1.289 130 G CA -0.626 44.314 45.100 -0.266 0.000 0.947 130 G HN 0.375 nan 8.290 nan 0.000 0.517 131 Y N -0.453 119.790 120.300 -0.096 0.000 2.337 131 Y HA 0.206 4.756 4.550 0.000 0.000 0.293 131 Y C 2.860 178.777 175.900 0.028 0.000 1.123 131 Y CA 1.415 59.489 58.100 -0.043 0.000 1.201 131 Y CB -0.166 38.283 38.460 -0.018 0.000 1.011 131 Y HN 0.375 nan 8.280 nan 0.000 0.545 132 L N -0.260 121.102 121.223 0.231 0.000 2.465 132 L HA 0.040 4.380 4.340 0.000 0.000 0.224 132 L C 2.120 179.171 176.870 0.302 0.000 1.145 132 L CA 1.142 56.118 54.840 0.228 0.000 0.834 132 L CB -0.598 41.601 42.059 0.232 0.000 0.944 132 L HN 0.126 nan 8.230 nan 0.000 0.451 133 A N -0.820 122.116 122.820 0.193 0.000 2.206 133 A HA 0.439 4.759 4.320 0.000 0.000 0.211 133 A C 1.306 178.936 177.584 0.076 0.000 1.158 133 A CA 0.524 52.626 52.037 0.107 0.000 0.761 133 A CB -0.700 18.284 19.000 -0.027 0.000 0.801 133 A HN 0.358 nan 8.150 nan 0.000 0.473 134 A N 0.027 122.892 122.820 0.075 0.000 2.331 134 A HA 0.585 4.905 4.320 0.000 0.000 0.283 134 A C 0.698 178.326 177.584 0.073 0.000 1.142 134 A CA 0.149 52.210 52.037 0.040 0.000 0.812 134 A CB 0.183 19.189 19.000 0.010 0.000 1.074 134 A HN 0.656 nan 8.150 nan 0.000 0.497 135 G N -0.031 108.801 108.800 0.054 0.000 2.477 135 G HA2 0.483 4.443 3.960 0.000 0.000 0.304 135 G HA3 0.483 4.443 3.960 0.000 0.000 0.304 135 G C -0.277 174.670 174.900 0.079 0.000 1.175 135 G CA -0.581 44.562 45.100 0.072 0.000 0.907 135 G HN 0.837 nan 8.290 nan 0.000 0.509 136 V N 2.392 122.379 119.914 0.122 0.000 2.458 136 V HA 0.066 4.186 4.120 0.000 0.000 0.287 136 V C -1.735 174.389 176.094 0.050 0.000 1.009 136 V CA -0.701 61.693 62.300 0.156 0.000 1.091 136 V CB 0.542 32.529 31.823 0.275 0.000 0.960 136 V HN 0.478 nan 8.190 nan 0.000 0.476 137 P HA 0.134 nan 4.420 nan 0.000 0.265 137 P C 0.841 177.900 177.300 -0.401 0.000 1.193 137 P CA 0.432 63.474 63.100 -0.096 0.000 0.765 137 P CB 0.844 32.569 31.700 0.041 0.000 0.823 138 G N 1.514 110.034 108.800 -0.467 0.000 2.848 138 G HA2 -0.055 3.905 3.960 0.000 0.000 0.213 138 G HA3 -0.055 3.905 3.960 0.000 0.000 0.213 138 G C 1.212 176.019 174.900 -0.155 0.000 1.101 138 G CA 0.181 44.908 45.100 -0.620 0.000 0.778 138 G HN 0.340 nan 8.290 nan 0.000 0.536 139 T N 1.511 115.985 114.554 -0.134 0.000 2.635 139 T HA -0.183 4.167 4.350 0.000 0.000 0.267 139 T C 2.563 177.001 174.700 -0.436 0.000 1.040 139 T CA 1.741 63.709 62.100 -0.220 0.000 1.156 139 T CB -0.275 68.453 68.868 -0.234 0.000 0.863 139 T HN 0.045 nan 8.240 nan 0.000 0.430 140 V N 1.610 121.264 119.914 -0.434 0.000 2.343 140 V HA -0.175 3.945 4.120 0.000 0.000 0.247 140 V C 2.867 178.935 176.094 -0.043 0.000 1.051 140 V CA 1.693 63.827 62.300 -0.277 0.000 1.036 140 V CB -1.262 30.271 31.823 -0.483 0.000 0.654 140 V HN 0.551 nan 8.190 nan 0.000 0.451 141 A N 0.599 123.483 122.820 0.107 0.000 1.908 141 A HA -0.115 4.205 4.320 0.000 0.000 0.218 141 A C 2.431 179.961 177.584 -0.089 0.000 1.181 141 A CA 2.039 54.121 52.037 0.075 0.000 0.627 141 A CB -1.265 17.781 19.000 0.077 0.000 0.818 141 A HN 0.531 nan 8.150 nan 0.000 0.445 142 G N -0.846 107.779 108.800 -0.291 0.000 2.421 142 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 142 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 142 G C 1.522 176.045 174.900 -0.629 0.000 1.171 142 G CA 1.336 46.022 45.100 -0.690 0.000 0.775 142 G HN 0.336 nan 8.290 nan 0.000 0.543 143 M N 0.514 119.759 119.600 -0.591 0.000 2.086 143 M HA -0.022 4.458 4.480 0.000 0.000 0.261 143 M C 2.274 178.523 176.300 -0.085 0.000 1.067 143 M CA 1.326 56.407 55.300 -0.367 0.000 1.116 143 M CB -1.232 31.073 32.600 -0.491 0.000 1.348 143 M HN 0.461 nan 8.290 nan 0.000 0.407 144 E N 0.069 120.265 120.200 -0.006 0.000 2.110 144 E HA -0.137 4.213 4.350 0.000 0.000 0.193 144 E C 1.975 178.616 176.600 0.068 0.000 0.988 144 E CA 1.255 57.696 56.400 0.068 0.000 0.804 144 E CB 0.107 29.864 29.700 0.095 0.000 0.745 144 E HN 0.422 nan 8.360 nan 0.000 0.458 145 A N 1.814 124.661 122.820 0.046 0.000 1.858 145 A HA -0.226 4.094 4.320 0.000 0.000 0.216 145 A C 2.315 180.089 177.584 0.315 0.000 1.190 145 A CA 2.139 54.269 52.037 0.155 0.000 0.617 145 A CB -0.791 18.232 19.000 0.040 0.000 0.827 145 A HN 0.562 nan 8.150 nan 0.000 0.443 146 M N -1.435 118.310 119.600 0.242 0.000 2.229 146 M HA -0.004 4.476 4.480 0.000 0.000 0.264 146 M C 1.987 178.442 176.300 0.258 0.000 1.063 146 M CA 1.967 57.516 55.300 0.414 0.000 1.114 146 M CB -0.461 32.332 32.600 0.321 0.000 1.387 146 M HN 0.233 nan 8.290 nan 0.000 0.420 147 L N 1.101 122.412 121.223 0.147 0.000 2.027 147 L HA -0.091 4.249 4.340 0.000 0.000 0.206 147 L C 2.386 179.300 176.870 0.075 0.000 1.074 147 L CA 1.938 56.844 54.840 0.109 0.000 0.745 147 L CB -0.656 41.459 42.059 0.092 0.000 0.898 147 L HN 0.291 nan 8.230 nan 0.000 0.433 148 K N -0.575 119.862 120.400 0.062 0.000 2.057 148 K HA -0.232 4.088 4.320 0.000 0.000 0.207 148 K C 2.235 178.794 176.600 -0.068 0.000 1.049 148 K CA 1.720 58.015 56.287 0.014 0.000 0.931 148 K CB -0.109 32.408 32.500 0.029 0.000 0.714 148 K HN 0.283 nan 8.250 nan 0.000 0.440 149 K N -0.609 119.705 120.400 -0.143 0.000 2.137 149 K HA -0.083 4.237 4.320 0.000 0.000 0.202 149 K C 0.868 177.108 176.600 -0.600 0.000 1.052 149 K CA 1.152 57.130 56.287 -0.515 0.000 0.961 149 K CB 0.276 32.222 32.500 -0.924 0.000 0.741 149 K HN 0.083 nan 8.250 nan 0.000 0.452 150 Y N -1.455 118.843 120.300 -0.002 0.000 2.540 150 Y HA 0.331 4.881 4.550 0.000 0.000 0.257 150 Y C 0.875 176.785 175.900 0.016 0.000 1.090 150 Y CA -0.403 57.691 58.100 -0.010 0.000 1.242 150 Y CB 0.486 38.944 38.460 -0.002 0.000 1.325 150 Y HN -0.021 nan 8.280 nan 0.000 0.544 151 G N 0.090 108.976 108.800 0.143 0.000 2.563 151 G HA2 0.395 4.355 3.960 0.000 0.000 0.283 151 G HA3 0.395 4.355 3.960 0.000 0.000 0.283 151 G C 0.836 175.775 174.900 0.066 0.000 1.309 151 G CA 0.435 45.597 45.100 0.103 0.000 1.022 151 G HN 0.189 nan 8.290 nan 0.000 0.501 152 T N -3.850 110.736 114.554 0.053 0.000 3.046 152 T HA 0.318 4.668 4.350 0.000 0.000 0.270 152 T C 0.550 175.267 174.700 0.029 0.000 0.920 152 T CA -0.044 62.077 62.100 0.036 0.000 0.874 152 T CB 0.232 69.120 68.868 0.034 0.000 1.214 152 T HN 0.361 nan 8.240 nan 0.000 0.536 153 K N 1.288 121.708 120.400 0.033 0.000 2.166 153 K HA 0.612 4.932 4.320 0.000 0.000 0.245 153 K C -0.759 175.856 176.600 0.025 0.000 0.967 153 K CA -0.884 55.418 56.287 0.026 0.000 0.863 153 K CB 1.729 34.245 32.500 0.027 0.000 1.107 153 K HN 0.062 nan 8.250 nan 0.000 0.436 154 K N 1.524 121.933 120.400 0.015 0.000 2.270 154 K HA 0.028 4.348 4.320 0.000 0.000 0.276 154 K C 1.043 177.646 176.600 0.006 0.000 1.023 154 K CA -0.271 56.021 56.287 0.009 0.000 0.955 154 K CB 0.634 33.133 32.500 -0.001 0.000 0.975 154 K HN 0.366 nan 8.250 nan 0.000 0.471 155 L N 2.581 123.808 121.223 0.007 0.000 2.043 155 L HA -0.256 4.084 4.340 0.000 0.000 0.212 155 L C 2.199 179.032 176.870 -0.060 0.000 1.075 155 L CA 1.893 56.728 54.840 -0.009 0.000 0.752 155 L CB -0.682 41.372 42.059 -0.009 0.000 0.891 155 L HN 0.800 nan 8.230 nan 0.000 0.432 156 S N -1.356 114.312 115.700 -0.053 0.000 2.374 156 S HA -0.286 4.184 4.470 0.000 0.000 0.227 156 S C 1.946 176.509 174.600 -0.061 0.000 1.037 156 S CA 1.796 59.956 58.200 -0.066 0.000 1.024 156 S CB -0.166 63.008 63.200 -0.042 0.000 0.861 156 S HN 0.638 nan 8.310 nan 0.000 0.456 157 Q N 0.530 120.308 119.800 -0.036 0.000 2.123 157 Q HA 0.262 4.602 4.340 0.000 0.000 0.196 157 Q C 2.127 178.114 176.000 -0.022 0.000 0.958 157 Q CA 0.908 56.696 55.803 -0.025 0.000 0.841 157 Q CB -0.332 28.401 28.738 -0.010 0.000 0.915 157 Q HN 0.499 nan 8.270 nan 0.000 0.455 158 L N -0.324 120.892 121.223 -0.011 0.000 2.275 158 L HA -0.054 4.286 4.340 0.000 0.000 0.215 158 L C 2.012 178.882 176.870 0.001 0.000 1.119 158 L CA 0.788 55.638 54.840 0.018 0.000 0.790 158 L CB -0.154 41.941 42.059 0.061 0.000 0.919 158 L HN 0.232 nan 8.230 nan 0.000 0.443 159 I N -0.942 119.574 120.570 -0.091 0.000 3.427 159 I HA -0.128 4.042 4.170 0.000 0.000 0.288 159 I C 1.694 177.730 176.117 -0.135 0.000 1.249 159 I CA 0.417 61.596 61.300 -0.203 0.000 1.421 159 I CB 0.062 37.773 38.000 -0.482 0.000 1.086 159 I HN 0.148 nan 8.210 nan 0.000 0.448 160 D N 1.761 122.107 120.400 -0.090 0.000 2.116 160 D HA -0.170 4.470 4.640 0.000 0.000 0.193 160 D C -0.596 175.675 176.300 -0.047 0.000 0.998 160 D CA 1.604 55.564 54.000 -0.065 0.000 0.836 160 D CB -1.622 39.151 40.800 -0.045 0.000 0.951 160 D HN 0.301 nan 8.370 nan 0.000 0.449 161 P HA -0.078 nan 4.420 nan 0.000 0.216 161 P C 1.181 178.463 177.300 -0.030 0.000 1.150 161 P CA 1.850 64.937 63.100 -0.022 0.000 0.837 161 P CB -0.046 31.649 31.700 -0.008 0.000 0.786 162 A N -0.575 122.228 122.820 -0.028 0.000 1.877 162 A HA -0.180 4.140 4.320 0.000 0.000 0.216 162 A C 2.214 179.768 177.584 -0.049 0.000 1.186 162 A CA 1.447 53.466 52.037 -0.029 0.000 0.620 162 A CB -1.608 17.402 19.000 0.016 0.000 0.822 162 A HN 0.100 nan 8.150 nan 0.000 0.443 163 I N -0.456 120.074 120.570 -0.067 0.000 2.163 163 I HA -0.300 3.870 4.170 0.000 0.000 0.243 163 I C 2.558 178.643 176.117 -0.053 0.000 1.085 163 I CA 1.994 63.252 61.300 -0.071 0.000 1.347 163 I CB -0.297 37.652 38.000 -0.085 0.000 1.044 163 I HN 0.418 nan 8.210 nan 0.000 0.408 164 K N 1.494 121.870 120.400 -0.041 0.000 2.032 164 K HA -0.202 4.118 4.320 0.000 0.000 0.209 164 K C 2.153 178.744 176.600 -0.015 0.000 1.048 164 K CA 1.600 57.872 56.287 -0.026 0.000 0.927 164 K CB -0.186 32.304 32.500 -0.018 0.000 0.712 164 K HN 0.226 nan 8.250 nan 0.000 0.441 165 L N 0.336 121.551 121.223 -0.013 0.000 2.083 165 L HA -0.163 4.177 4.340 0.000 0.000 0.209 165 L C 2.603 179.492 176.870 0.032 0.000 1.083 165 L CA 1.224 56.076 54.840 0.021 0.000 0.752 165 L CB -0.468 41.571 42.059 -0.034 0.000 0.899 165 L HN 0.337 nan 8.230 nan 0.000 0.433 166 A N -0.169 122.633 122.820 -0.029 0.000 1.872 166 A HA -0.172 4.148 4.320 0.000 0.000 0.214 166 A C 2.195 179.717 177.584 -0.105 0.000 1.187 166 A CA 1.366 53.353 52.037 -0.084 0.000 0.614 166 A CB -0.349 18.590 19.000 -0.102 0.000 0.826 166 A HN 0.416 nan 8.150 nan 0.000 0.442 167 E N -0.117 120.040 120.200 -0.073 0.000 2.072 167 E HA -0.147 4.203 4.350 0.000 0.000 0.191 167 E C 1.351 177.919 176.600 -0.052 0.000 0.985 167 E CA 1.259 57.620 56.400 -0.065 0.000 0.801 167 E CB -0.147 29.524 29.700 -0.049 0.000 0.750 167 E HN 0.535 nan 8.360 nan 0.000 0.452 168 N N -0.463 118.219 118.700 -0.031 0.000 2.388 168 N HA 0.086 4.826 4.740 0.000 0.000 0.176 168 N C 0.578 176.084 175.510 -0.008 0.000 1.062 168 N CA 0.977 54.019 53.050 -0.013 0.000 0.895 168 N CB 1.135 39.624 38.487 0.004 0.000 1.018 168 N HN 0.175 nan 8.380 nan 0.000 0.456 169 G N 0.487 109.285 108.800 -0.003 0.000 2.707 169 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 169 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 169 G C -1.284 173.693 174.900 0.128 0.000 1.315 169 G CA -0.350 44.744 45.100 -0.010 0.000 0.832 169 G HN 0.332 nan 8.290 nan 0.000 0.573 170 Y N -2.552 117.760 120.300 0.020 0.000 2.625 170 Y HA 0.856 5.406 4.550 0.000 0.000 0.338 170 Y C 0.066 176.028 175.900 0.104 0.000 1.123 170 Y CA -1.115 57.021 58.100 0.060 0.000 1.046 170 Y CB 0.926 39.417 38.460 0.051 0.000 1.299 170 Y HN 1.885 nan 8.280 nan 0.000 0.464 171 A N 3.114 126.049 122.820 0.193 0.000 2.362 171 A HA 0.513 4.833 4.320 0.000 0.000 0.276 171 A C -0.235 177.437 177.584 0.146 0.000 1.153 171 A CA -0.583 51.519 52.037 0.108 0.000 0.813 171 A CB -0.294 18.785 19.000 0.133 0.000 1.081 171 A HN 0.589 nan 8.150 nan 0.000 0.507 172 I N 3.114 123.695 120.570 0.018 0.000 2.741 172 I HA -0.020 4.150 4.170 0.000 0.000 0.288 172 I C 1.369 177.554 176.117 0.113 0.000 1.192 172 I CA 0.789 62.119 61.300 0.050 0.000 1.426 172 I CB -0.173 37.818 38.000 -0.014 0.000 1.367 172 I HN 0.825 nan 8.210 nan 0.000 0.563 173 S N 5.581 121.368 115.700 0.145 0.000 2.681 173 S HA 0.159 4.629 4.470 0.000 0.000 0.270 173 S C 0.906 175.546 174.600 0.066 0.000 1.209 173 S CA -0.457 57.798 58.200 0.092 0.000 0.988 173 S CB 1.564 64.799 63.200 0.059 0.000 1.006 173 S HN 0.687 nan 8.310 nan 0.000 0.558 174 Q N 0.354 120.179 119.800 0.042 0.000 2.020 174 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 174 Q C 2.279 178.303 176.000 0.039 0.000 0.982 174 Q CA 1.633 57.458 55.803 0.037 0.000 0.838 174 Q CB -0.235 28.517 28.738 0.022 0.000 0.899 174 Q HN 0.777 nan 8.270 nan 0.000 0.423 175 R N 0.287 120.805 120.500 0.030 0.000 2.081 175 R HA -0.139 4.201 4.340 0.000 0.000 0.235 175 R C 2.235 178.571 176.300 0.061 0.000 1.131 175 R CA 2.166 58.286 56.100 0.034 0.000 0.960 175 R CB -0.171 30.137 30.300 0.013 0.000 0.856 175 R HN 0.430 nan 8.270 nan 0.000 0.436 176 Q N -0.702 119.146 119.800 0.081 0.000 2.124 176 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 176 Q C 2.119 178.174 176.000 0.092 0.000 0.977 176 Q CA 1.504 57.373 55.803 0.110 0.000 0.850 176 Q CB -0.192 28.634 28.738 0.146 0.000 0.901 176 Q HN 0.472 nan 8.270 nan 0.000 0.429 177 A N 1.437 124.306 122.820 0.082 0.000 1.908 177 A HA -0.255 4.065 4.320 0.000 0.000 0.218 177 A C 1.829 179.464 177.584 0.085 0.000 1.181 177 A CA 1.666 53.757 52.037 0.089 0.000 0.627 177 A CB -0.401 18.646 19.000 0.080 0.000 0.818 177 A HN 0.355 nan 8.150 nan 0.000 0.445 178 E N -0.760 119.480 120.200 0.066 0.000 2.047 178 E HA -0.146 4.204 4.350 0.000 0.000 0.191 178 E C 2.318 178.949 176.600 0.051 0.000 0.987 178 E CA 1.754 58.185 56.400 0.053 0.000 0.799 178 E CB -0.340 29.384 29.700 0.039 0.000 0.752 178 E HN 0.850 nan 8.360 nan 0.000 0.449 179 T N -0.348 114.240 114.554 0.057 0.000 2.857 179 T HA -0.060 4.290 4.350 0.000 0.000 0.266 179 T C 2.023 176.747 174.700 0.040 0.000 1.048 179 T CA 0.570 62.694 62.100 0.041 0.000 1.139 179 T CB -0.330 68.572 68.868 0.057 0.000 0.874 179 T HN 0.021 nan 8.240 nan 0.000 0.455 180 L N 0.668 121.950 121.223 0.099 0.000 2.056 180 L HA 0.003 4.343 4.340 0.000 0.000 0.207 180 L C 3.034 180.009 176.870 0.176 0.000 1.078 180 L CA 1.624 56.575 54.840 0.185 0.000 0.749 180 L CB -0.521 41.671 42.059 0.222 0.000 0.901 180 L HN 0.276 nan 8.230 nan 0.000 0.433 181 K N 0.503 120.986 120.400 0.139 0.000 2.044 181 K HA -0.235 4.085 4.320 0.000 0.000 0.210 181 K C 1.916 178.556 176.600 0.066 0.000 1.049 181 K CA 1.780 58.140 56.287 0.122 0.000 0.927 181 K CB -0.006 32.547 32.500 0.089 0.000 0.713 181 K HN 0.344 nan 8.250 nan 0.000 0.443 182 E N -0.526 119.685 120.200 0.018 0.000 2.150 182 E HA -0.151 4.199 4.350 0.000 0.000 0.193 182 E C 1.645 178.189 176.600 -0.094 0.000 0.985 182 E CA 0.929 57.313 56.400 -0.027 0.000 0.814 182 E CB -0.008 29.673 29.700 -0.031 0.000 0.752 182 E HN 0.423 nan 8.360 nan 0.000 0.466 183 A N 1.261 123.971 122.820 -0.183 0.000 2.218 183 A HA -0.016 4.304 4.320 0.000 0.000 0.209 183 A C 1.899 179.211 177.584 -0.453 0.000 1.168 183 A CA 0.195 51.949 52.037 -0.472 0.000 0.804 183 A CB -0.288 18.178 19.000 -0.889 0.000 0.834 183 A HN 0.069 nan 8.150 nan 0.000 0.482 184 R N 0.405 120.875 120.500 -0.050 0.000 2.112 184 R HA -0.254 4.086 4.340 0.000 0.000 0.242 184 R C 1.484 177.917 176.300 0.221 0.000 1.137 184 R CA 2.324 58.589 56.100 0.275 0.000 0.944 184 R CB -0.241 30.232 30.300 0.289 0.000 0.857 184 R HN 0.426 nan 8.270 nan 0.000 0.435 185 E N -0.474 119.764 120.200 0.064 0.000 2.347 185 E HA -0.080 4.270 4.350 0.000 0.000 0.196 185 E C 2.022 178.630 176.600 0.014 0.000 1.008 185 E CA 0.903 57.330 56.400 0.043 0.000 0.852 185 E CB 0.127 29.830 29.700 0.005 0.000 0.783 185 E HN 0.377 nan 8.360 nan 0.000 0.505 186 R N -0.730 119.740 120.500 -0.050 0.000 2.066 186 R HA 0.012 4.352 4.340 0.000 0.000 0.224 186 R C 1.725 178.094 176.300 0.116 0.000 1.122 186 R CA 0.844 56.925 56.100 -0.032 0.000 0.974 186 R CB -0.283 29.933 30.300 -0.140 0.000 0.871 186 R HN 0.143 nan 8.270 nan 0.000 0.435 187 F N 1.582 121.604 119.950 0.121 0.000 2.120 187 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 187 F C 2.145 178.059 175.800 0.191 0.000 1.095 187 F CA 0.972 59.052 58.000 0.133 0.000 1.249 187 F CB -0.773 38.182 39.000 -0.075 0.000 0.995 187 F HN -0.042 nan 8.300 nan 0.000 0.480 188 L N -0.377 121.085 121.223 0.398 0.000 2.349 188 L HA -0.233 4.107 4.340 0.000 0.000 0.220 188 L C 2.072 178.918 176.870 -0.039 0.000 1.130 188 L CA 1.220 56.182 54.840 0.204 0.000 0.791 188 L CB -0.541 41.586 42.059 0.113 0.000 0.918 188 L HN 0.133 nan 8.230 nan 0.000 0.444 189 K N -0.974 119.285 120.400 -0.235 0.000 2.366 189 K HA -0.027 4.293 4.320 0.000 0.000 0.198 189 K C -0.638 175.527 176.600 -0.725 0.000 1.044 189 K CA 0.562 56.474 56.287 -0.624 0.000 0.973 189 K CB 0.190 32.072 32.500 -1.029 0.000 0.767 189 K HN 0.148 nan 8.250 nan 0.000 0.475 190 Y N -0.206 120.185 120.300 0.152 0.000 2.326 190 Y HA 0.088 4.638 4.550 0.000 0.000 0.329 190 Y C 1.278 177.261 175.900 0.139 0.000 0.973 190 Y CA -1.217 56.988 58.100 0.175 0.000 1.162 190 Y CB 1.598 40.189 38.460 0.219 0.000 1.147 190 Y HN -0.077 nan 8.280 nan 0.000 0.456 191 S N 0.637 116.467 115.700 0.217 0.000 2.372 191 S HA -0.285 4.185 4.470 0.000 0.000 0.227 191 S C 2.045 176.708 174.600 0.105 0.000 1.044 191 S CA 1.945 60.222 58.200 0.128 0.000 1.050 191 S CB -0.812 62.447 63.200 0.097 0.000 0.901 191 S HN 0.765 nan 8.310 nan 0.000 0.447 192 S N 2.133 117.923 115.700 0.151 0.000 2.359 192 S HA -0.116 4.354 4.470 0.000 0.000 0.224 192 S C 2.062 176.676 174.600 0.023 0.000 1.035 192 S CA 1.458 59.686 58.200 0.046 0.000 1.018 192 S CB -1.240 62.094 63.200 0.224 0.000 0.876 192 S HN 0.552 nan 8.310 nan 0.000 0.448 193 S N 2.100 117.942 115.700 0.237 0.000 2.402 193 S HA 0.025 4.495 4.470 0.000 0.000 0.229 193 S C 1.846 176.501 174.600 0.091 0.000 1.021 193 S CA 1.156 59.526 58.200 0.284 0.000 0.974 193 S CB -0.282 63.129 63.200 0.352 0.000 0.800 193 S HN 0.595 nan 8.310 nan 0.000 0.484 194 K N 1.510 122.002 120.400 0.153 0.000 2.097 194 K HA -0.098 4.222 4.320 0.000 0.000 0.206 194 K C 2.162 178.922 176.600 0.267 0.000 1.049 194 K CA 1.176 57.651 56.287 0.312 0.000 0.933 194 K CB -0.101 32.527 32.500 0.215 0.000 0.717 194 K HN 0.265 nan 8.250 nan 0.000 0.442 195 K N 0.075 120.495 120.400 0.032 0.000 2.097 195 K HA -0.157 4.163 4.320 0.000 0.000 0.205 195 K C 1.478 177.984 176.600 -0.157 0.000 1.050 195 K CA 1.394 57.609 56.287 -0.120 0.000 0.938 195 K CB 0.021 32.303 32.500 -0.364 0.000 0.718 195 K HN 0.094 nan 8.250 nan 0.000 0.442 196 Y N -1.145 119.116 120.300 -0.064 0.000 2.436 196 Y HA 0.102 4.652 4.550 0.000 0.000 0.288 196 Y C 1.211 176.819 175.900 -0.487 0.000 1.112 196 Y CA 0.411 58.312 58.100 -0.331 0.000 1.220 196 Y CB 0.154 38.282 38.460 -0.553 0.000 1.073 196 Y HN -0.019 nan 8.280 nan 0.000 0.552 197 F N -2.149 117.754 119.950 -0.078 0.000 2.678 197 F HA 0.282 4.809 4.527 -0.000 0.000 0.305 197 F C -0.430 175.168 175.800 -0.337 0.000 1.090 197 F CA -0.538 57.222 58.000 -0.401 0.000 1.272 197 F CB 0.113 38.353 39.000 -1.267 0.000 1.060 197 F HN -0.276 nan 8.300 nan 0.000 0.576 198 F N 0.269 120.363 119.950 0.239 0.000 2.579 198 F HA 0.481 5.008 4.527 0.000 0.000 0.324 198 F C 0.452 176.214 175.800 -0.064 0.000 1.058 198 F CA -1.916 56.145 58.000 0.102 0.000 0.944 198 F CB 1.032 40.114 39.000 0.138 0.000 1.245 198 F HN -0.367 nan 8.300 nan 0.000 0.477 199 K N 0.375 120.664 120.400 -0.186 0.000 2.120 199 K HA 0.195 4.515 4.320 0.000 0.000 0.245 199 K C -0.080 176.474 176.600 -0.077 0.000 1.024 199 K CA -0.933 55.223 56.287 -0.217 0.000 0.906 199 K CB 0.588 32.860 32.500 -0.381 0.000 1.051 199 K HN 0.484 nan 8.250 nan 0.000 0.491 200 K N 0.441 120.788 120.400 -0.088 0.000 2.530 200 K HA -0.145 4.175 4.320 0.000 0.000 0.280 200 K C 0.561 177.047 176.600 -0.189 0.000 1.004 200 K CA 1.350 57.564 56.287 -0.122 0.000 1.071 200 K CB -0.156 32.289 32.500 -0.092 0.000 0.876 200 K HN 0.833 nan 8.250 nan 0.000 0.487 201 G N 3.937 112.535 108.800 -0.335 0.000 2.141 201 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 201 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 201 G C -0.171 174.479 174.900 -0.417 0.000 0.982 201 G CA 0.200 45.070 45.100 -0.383 0.000 0.662 201 G HN 1.006 nan 8.290 nan 0.000 0.527 202 H N -1.809 117.171 119.070 -0.150 0.000 2.839 202 H HA -0.151 4.405 4.556 -0.000 0.000 0.298 202 H C 0.830 175.768 175.328 -0.651 0.000 1.224 202 H CA 1.377 57.155 56.048 -0.451 0.000 1.144 202 H CB -2.167 27.287 29.762 -0.515 0.000 1.372 202 H HN 0.722 nan 8.280 nan 0.000 0.408 203 L N 0.827 121.925 121.223 -0.207 0.000 2.326 203 L HA 0.272 4.612 4.340 0.000 0.000 0.278 203 L C 0.870 177.761 176.870 0.036 0.000 1.092 203 L CA -0.559 54.203 54.840 -0.131 0.000 0.810 203 L CB 0.798 42.788 42.059 -0.115 0.000 1.153 203 L HN -0.091 nan 8.230 nan 0.000 0.439 204 D N 1.306 121.773 120.400 0.111 0.000 2.488 204 D HA 0.025 4.665 4.640 0.000 0.000 0.238 204 D C -0.281 176.074 176.300 0.091 0.000 1.138 204 D CA 0.416 54.569 54.000 0.255 0.000 0.873 204 D CB 0.382 41.306 40.800 0.206 0.000 1.183 204 D HN 0.176 nan 8.370 nan 0.000 0.458 205 Y N 1.595 121.978 120.300 0.138 0.000 2.597 205 Y HA 0.003 4.553 4.550 0.000 0.000 0.336 205 Y C 1.329 177.253 175.900 0.040 0.000 1.216 205 Y CA 0.385 58.509 58.100 0.040 0.000 1.463 205 Y CB 0.517 38.925 38.460 -0.087 0.000 1.303 205 Y HN 0.106 nan 8.280 nan 0.000 0.576 206 Q N 1.644 121.552 119.800 0.181 0.000 2.241 206 Q HA 0.195 4.535 4.340 0.000 0.000 0.262 206 Q C -0.599 175.469 176.000 0.114 0.000 1.014 206 Q CA -1.072 54.802 55.803 0.118 0.000 0.885 206 Q CB 1.426 30.209 28.738 0.075 0.000 1.311 206 Q HN 0.672 nan 8.270 nan 0.000 0.461 207 E N -0.336 119.914 120.200 0.084 0.000 2.480 207 E HA 0.144 4.494 4.350 0.000 0.000 0.258 207 E C 0.426 177.069 176.600 0.072 0.000 0.984 207 E CA 1.078 57.522 56.400 0.073 0.000 0.930 207 E CB -0.070 29.664 29.700 0.058 0.000 0.936 207 E HN 0.799 nan 8.360 nan 0.000 0.466 208 G N 4.089 112.933 108.800 0.074 0.000 2.217 208 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 208 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 208 G C -0.116 174.830 174.900 0.077 0.000 0.990 208 G CA 0.115 45.257 45.100 0.070 0.000 0.627 208 G HN 0.655 nan 8.290 nan 0.000 0.522 209 D N 0.192 120.653 120.400 0.103 0.000 2.400 209 D HA 0.387 5.027 4.640 0.000 0.000 0.238 209 D C 0.558 176.919 176.300 0.101 0.000 1.157 209 D CA -0.160 53.927 54.000 0.145 0.000 0.889 209 D CB 1.178 42.153 40.800 0.292 0.000 1.199 209 D HN 0.273 nan 8.370 nan 0.000 0.436 210 L N 3.001 124.289 121.223 0.109 0.000 2.278 210 L HA 0.258 4.598 4.340 0.000 0.000 0.287 210 L C -1.028 175.873 176.870 0.052 0.000 1.072 210 L CA -0.344 54.521 54.840 0.042 0.000 0.819 210 L CB 0.176 42.262 42.059 0.045 0.000 1.176 210 L HN 0.141 nan 8.230 nan 0.000 0.435 211 F N 6.414 126.121 119.950 -0.404 0.000 2.361 211 F HA 0.546 5.073 4.527 -0.000 0.000 0.364 211 F C -0.688 174.872 175.800 -0.399 0.000 1.120 211 F CA -0.785 56.859 58.000 -0.593 0.000 1.102 211 F CB 0.931 39.342 39.000 -0.983 0.000 1.183 211 F HN 0.164 nan 8.300 nan 0.000 0.476 212 V N 6.356 125.993 119.914 -0.462 0.000 2.483 212 V HA 0.396 4.516 4.120 0.000 0.000 0.295 212 V C -0.548 175.194 176.094 -0.586 0.000 1.035 212 V CA -0.644 61.411 62.300 -0.408 0.000 0.896 212 V CB 1.793 33.518 31.823 -0.162 0.000 0.986 212 V HN 0.626 nan 8.190 nan 0.000 0.447 213 Q N 3.345 122.849 119.800 -0.492 0.000 3.122 213 Q HA 0.306 4.646 4.340 0.000 0.000 0.282 213 Q C 0.416 176.258 176.000 -0.263 0.000 0.947 213 Q CA -0.583 54.941 55.803 -0.466 0.000 0.812 213 Q CB 1.258 29.653 28.738 -0.571 0.000 1.333 213 Q HN 0.521 nan 8.270 nan 0.000 0.430 214 K N 0.558 120.855 120.400 -0.171 0.000 2.057 214 K HA -0.137 4.183 4.320 0.000 0.000 0.207 214 K C 0.871 177.414 176.600 -0.095 0.000 1.049 214 K CA 1.360 57.586 56.287 -0.103 0.000 0.931 214 K CB 0.223 32.692 32.500 -0.052 0.000 0.714 214 K HN 0.419 nan 8.250 nan 0.000 0.440 215 D N 0.842 121.186 120.400 -0.092 0.000 2.144 215 D HA -0.123 4.517 4.640 0.000 0.000 0.200 215 D C 1.863 178.060 176.300 -0.171 0.000 0.978 215 D CA 0.461 54.404 54.000 -0.095 0.000 0.833 215 D CB -0.170 40.612 40.800 -0.029 0.000 0.961 215 D HN -0.015 nan 8.370 nan 0.000 0.470 216 L N 0.704 121.772 121.223 -0.258 0.000 2.083 216 L HA -0.064 4.276 4.340 0.000 0.000 0.209 216 L C 2.019 178.813 176.870 -0.127 0.000 1.083 216 L CA 1.616 56.331 54.840 -0.207 0.000 0.752 216 L CB -0.679 41.240 42.059 -0.234 0.000 0.899 216 L HN -0.025 nan 8.230 nan 0.000 0.433 217 A N -0.891 121.854 122.820 -0.125 0.000 1.930 217 A HA -0.194 4.126 4.320 0.000 0.000 0.217 217 A C 2.315 179.853 177.584 -0.078 0.000 1.175 217 A CA 1.620 53.600 52.037 -0.095 0.000 0.627 217 A CB -0.449 18.497 19.000 -0.090 0.000 0.815 217 A HN 0.479 nan 8.150 nan 0.000 0.443 218 K N -0.791 119.566 120.400 -0.072 0.000 2.063 218 K HA -0.127 4.193 4.320 0.000 0.000 0.208 218 K C 2.093 178.662 176.600 -0.051 0.000 1.048 218 K CA 1.902 58.156 56.287 -0.054 0.000 0.928 218 K CB -0.385 32.089 32.500 -0.043 0.000 0.713 218 K HN 0.488 nan 8.250 nan 0.000 0.442 219 T N 1.838 116.360 114.554 -0.053 0.000 2.770 219 T HA -0.052 4.298 4.350 0.000 0.000 0.263 219 T C 1.883 176.569 174.700 -0.023 0.000 1.039 219 T CA 0.900 62.983 62.100 -0.027 0.000 1.142 219 T CB -0.168 68.694 68.868 -0.012 0.000 0.868 219 T HN 0.095 nan 8.240 nan 0.000 0.435 220 L N 1.300 122.492 121.223 -0.052 0.000 2.079 220 L HA -0.128 4.212 4.340 0.000 0.000 0.210 220 L C 2.601 179.394 176.870 -0.128 0.000 1.081 220 L CA 0.948 55.723 54.840 -0.108 0.000 0.752 220 L CB -0.572 41.413 42.059 -0.123 0.000 0.896 220 L HN 0.243 nan 8.230 nan 0.000 0.433 221 N N -0.580 118.066 118.700 -0.090 0.000 2.270 221 N HA -0.145 4.595 4.740 0.000 0.000 0.181 221 N C 1.889 177.361 175.510 -0.063 0.000 1.016 221 N CA 0.858 53.861 53.050 -0.080 0.000 0.870 221 N CB -0.020 38.430 38.487 -0.062 0.000 0.979 221 N HN 0.411 nan 8.380 nan 0.000 0.431 222 Q N 0.640 120.412 119.800 -0.047 0.000 2.096 222 Q HA -0.073 4.267 4.340 0.000 0.000 0.204 222 Q C 2.200 178.186 176.000 -0.024 0.000 0.982 222 Q CA 0.923 56.709 55.803 -0.027 0.000 0.850 222 Q CB -0.177 28.552 28.738 -0.015 0.000 0.901 222 Q HN 0.473 nan 8.270 nan 0.000 0.422 223 I N 0.715 121.259 120.570 -0.043 0.000 2.353 223 I HA -0.240 3.930 4.170 0.000 0.000 0.248 223 I C 2.591 178.642 176.117 -0.109 0.000 1.119 223 I CA 0.906 62.170 61.300 -0.059 0.000 1.417 223 I CB -0.247 37.688 38.000 -0.108 0.000 1.078 223 I HN 0.146 nan 8.210 nan 0.000 0.421 224 K N 0.758 121.070 120.400 -0.146 0.000 2.032 224 K HA -0.196 4.124 4.320 0.000 0.000 0.209 224 K C 1.982 178.537 176.600 -0.074 0.000 1.048 224 K CA 2.125 58.332 56.287 -0.134 0.000 0.927 224 K CB -0.083 32.340 32.500 -0.129 0.000 0.712 224 K HN 0.226 nan 8.250 nan 0.000 0.441 225 T N 0.764 115.287 114.554 -0.053 0.000 2.851 225 T HA 0.030 4.380 4.350 0.000 0.000 0.262 225 T C 1.527 176.219 174.700 -0.014 0.000 1.043 225 T CA 0.973 63.055 62.100 -0.030 0.000 1.140 225 T CB 0.118 68.971 68.868 -0.025 0.000 0.872 225 T HN 0.167 nan 8.240 nan 0.000 0.446 226 L N -0.042 121.177 121.223 -0.006 0.000 2.766 226 L HA 0.398 4.738 4.340 0.000 0.000 0.242 226 L C 1.426 178.317 176.870 0.035 0.000 1.136 226 L CA -0.222 54.628 54.840 0.017 0.000 0.933 226 L CB -0.173 41.901 42.059 0.025 0.000 1.241 226 L HN 0.439 nan 8.230 nan 0.000 0.522 227 G N 0.701 109.515 108.800 0.024 0.000 2.598 227 G HA2 -0.325 3.635 3.960 0.000 0.000 0.244 227 G HA3 -0.325 3.635 3.960 0.000 0.000 0.244 227 G C 0.793 175.756 174.900 0.104 0.000 1.302 227 G CA 0.063 45.193 45.100 0.050 0.000 0.903 227 G HN 0.197 nan 8.290 nan 0.000 0.575 228 A N 0.020 122.936 122.820 0.159 0.000 2.019 228 A HA 0.002 4.322 4.320 0.000 0.000 0.219 228 A C 2.248 180.053 177.584 0.368 0.000 1.164 228 A CA 2.792 55.000 52.037 0.286 0.000 0.644 228 A CB -0.622 18.574 19.000 0.327 0.000 0.805 228 A HN 1.601 nan 8.150 nan 0.000 0.449 229 K N -0.578 119.969 120.400 0.245 0.000 2.280 229 K HA -0.021 4.299 4.320 0.000 0.000 0.202 229 K C 1.686 178.382 176.600 0.160 0.000 1.047 229 K CA 1.375 57.790 56.287 0.214 0.000 0.942 229 K CB -0.801 31.779 32.500 0.133 0.000 0.739 229 K HN 0.227 nan 8.250 nan 0.000 0.457 230 G N 0.231 109.109 108.800 0.129 0.000 2.470 230 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 230 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 230 G C 1.089 176.040 174.900 0.084 0.000 1.121 230 G CA 0.471 45.619 45.100 0.080 0.000 0.766 230 G HN 0.435 nan 8.290 nan 0.000 0.553 231 F N -0.893 119.018 119.950 -0.065 0.000 2.453 231 F HA 0.321 4.848 4.527 0.000 0.000 0.284 231 F C 1.948 177.586 175.800 -0.270 0.000 1.065 231 F CA 0.151 58.012 58.000 -0.232 0.000 1.411 231 F CB 0.436 39.185 39.000 -0.418 0.000 1.131 231 F HN 0.093 nan 8.300 nan 0.000 0.582 232 Y N 0.477 120.908 120.300 0.219 0.000 2.500 232 Y HA 0.255 4.805 4.550 -0.000 0.000 0.270 232 Y C 0.605 176.534 175.900 0.049 0.000 1.134 232 Y CA 0.117 58.304 58.100 0.146 0.000 1.293 232 Y CB -0.108 38.491 38.460 0.232 0.000 1.063 232 Y HN 0.057 nan 8.280 nan 0.000 0.534 233 Q N -1.711 118.173 119.800 0.140 0.000 2.668 233 Q HA 0.540 4.880 4.340 0.000 0.000 0.298 233 Q C 0.530 176.543 176.000 0.021 0.000 1.071 233 Q CA -0.505 55.346 55.803 0.080 0.000 0.789 233 Q CB 2.258 31.053 28.738 0.095 0.000 1.497 233 Q HN 0.225 nan 8.270 nan 0.000 0.460 234 G N 0.875 109.684 108.800 0.016 0.000 2.566 234 G HA2 -0.420 3.540 3.960 0.000 0.000 0.280 234 G HA3 -0.420 3.540 3.960 0.000 0.000 0.280 234 G C 0.574 175.460 174.900 -0.023 0.000 1.225 234 G CA 0.947 46.047 45.100 0.000 0.000 0.966 234 G HN 0.646 nan 8.290 nan 0.000 0.560 235 Q N -0.358 119.424 119.800 -0.028 0.000 2.079 235 Q HA 0.069 4.409 4.340 0.000 0.000 0.200 235 Q C 2.766 178.726 176.000 -0.067 0.000 0.974 235 Q CA 3.100 58.881 55.803 -0.037 0.000 0.840 235 Q CB -0.420 28.301 28.738 -0.028 0.000 0.898 235 Q HN 0.839 nan 8.270 nan 0.000 0.430 236 V N 0.904 120.757 119.914 -0.103 0.000 2.358 236 V HA -0.215 3.905 4.120 0.000 0.000 0.246 236 V C 2.346 178.298 176.094 -0.237 0.000 1.047 236 V CA 1.632 63.819 62.300 -0.187 0.000 1.035 236 V CB -1.381 30.285 31.823 -0.262 0.000 0.658 236 V HN 0.517 nan 8.190 nan 0.000 0.452 237 A N 0.409 123.111 122.820 -0.196 0.000 1.908 237 A HA -0.290 4.030 4.320 0.000 0.000 0.218 237 A C 2.215 179.748 177.584 -0.084 0.000 1.181 237 A CA 2.218 54.168 52.037 -0.146 0.000 0.627 237 A CB -0.518 18.449 19.000 -0.056 0.000 0.818 237 A HN 0.610 nan 8.150 nan 0.000 0.445 238 E N 0.332 120.496 120.200 -0.059 0.000 2.051 238 E HA -0.154 4.196 4.350 0.000 0.000 0.192 238 E C 1.812 178.392 176.600 -0.033 0.000 0.991 238 E CA 1.484 57.864 56.400 -0.033 0.000 0.799 238 E CB -0.486 29.200 29.700 -0.023 0.000 0.748 238 E HN 0.586 nan 8.360 nan 0.000 0.449 239 L N 0.117 121.312 121.223 -0.047 0.000 2.012 239 L HA -0.178 4.162 4.340 0.000 0.000 0.210 239 L C 2.633 179.490 176.870 -0.022 0.000 1.073 239 L CA 1.343 56.166 54.840 -0.029 0.000 0.748 239 L CB -0.486 41.554 42.059 -0.033 0.000 0.891 239 L HN 0.236 nan 8.230 nan 0.000 0.431 240 I N -0.357 120.172 120.570 -0.068 0.000 2.179 240 I HA -0.303 3.867 4.170 0.000 0.000 0.242 240 I C 2.674 178.794 176.117 0.003 0.000 1.088 240 I CA 1.468 62.741 61.300 -0.045 0.000 1.357 240 I CB -0.290 37.629 38.000 -0.135 0.000 1.051 240 I HN 0.332 nan 8.210 nan 0.000 0.409 241 E N 1.083 121.277 120.200 -0.011 0.000 2.077 241 E HA -0.266 4.084 4.350 0.000 0.000 0.193 241 E C 2.045 178.647 176.600 0.004 0.000 0.989 241 E CA 1.362 57.766 56.400 0.005 0.000 0.800 241 E CB 0.178 29.880 29.700 0.003 0.000 0.746 241 E HN 0.171 nan 8.360 nan 0.000 0.452 242 K N 0.713 121.112 120.400 -0.002 0.000 2.155 242 K HA -0.076 4.244 4.320 0.000 0.000 0.203 242 K C 1.615 178.204 176.600 -0.018 0.000 1.052 242 K CA 1.281 57.562 56.287 -0.008 0.000 0.948 242 K CB -0.208 32.288 32.500 -0.005 0.000 0.728 242 K HN 0.109 nan 8.250 nan 0.000 0.448 243 D N -0.516 119.887 120.400 0.005 0.000 2.149 243 D HA -0.069 4.571 4.640 0.000 0.000 0.201 243 D C 1.684 177.913 176.300 -0.117 0.000 0.972 243 D CA 0.837 54.834 54.000 -0.005 0.000 0.835 243 D CB 0.179 41.056 40.800 0.129 0.000 0.966 243 D HN -0.023 nan 8.370 nan 0.000 0.476 244 M N 0.386 119.986 119.600 0.001 0.000 2.073 244 M HA -0.192 4.288 4.480 0.000 0.000 0.258 244 M C 2.237 178.470 176.300 -0.111 0.000 1.070 244 M CA 1.423 56.717 55.300 -0.009 0.000 1.103 244 M CB -0.910 31.737 32.600 0.077 0.000 1.321 244 M HN 0.072 nan 8.290 nan 0.000 0.405 245 K N 0.347 120.708 120.400 -0.066 0.000 2.103 245 K HA -0.202 4.118 4.320 0.000 0.000 0.207 245 K C 2.080 178.626 176.600 -0.090 0.000 1.048 245 K CA 1.472 57.724 56.287 -0.058 0.000 0.930 245 K CB -0.109 32.371 32.500 -0.032 0.000 0.716 245 K HN 0.177 nan 8.250 nan 0.000 0.444 246 K N 0.051 120.378 120.400 -0.122 0.000 2.209 246 K HA -0.088 4.232 4.320 0.000 0.000 0.204 246 K C 0.737 177.235 176.600 -0.170 0.000 1.048 246 K CA 1.166 57.379 56.287 -0.123 0.000 0.940 246 K CB 0.143 32.573 32.500 -0.117 0.000 0.729 246 K HN 0.209 nan 8.250 nan 0.000 0.451 247 N N -0.870 117.644 118.700 -0.310 0.000 2.200 247 N HA 0.065 4.805 4.740 0.000 0.000 0.224 247 N C 0.060 175.439 175.510 -0.219 0.000 1.179 247 N CA 0.717 53.528 53.050 -0.399 0.000 0.877 247 N CB 1.646 39.467 38.487 -1.110 0.000 1.072 247 N HN 0.342 nan 8.380 nan 0.000 0.519 248 G N 0.440 109.170 108.800 -0.117 0.000 2.136 248 G HA2 -0.215 3.745 3.960 0.000 0.000 0.242 248 G HA3 -0.215 3.745 3.960 0.000 0.000 0.242 248 G C 0.449 175.365 174.900 0.027 0.000 0.989 248 G CA 0.111 45.199 45.100 -0.019 0.000 0.682 248 G HN 0.521 nan 8.290 nan 0.000 0.522 249 G N -0.637 108.174 108.800 0.018 0.000 2.522 249 G HA2 0.727 4.687 3.960 0.000 0.000 0.304 249 G HA3 0.727 4.687 3.960 0.000 0.000 0.304 249 G C 0.992 175.925 174.900 0.054 0.000 1.210 249 G CA -0.342 44.819 45.100 0.101 0.000 0.960 249 G HN 1.145 nan 8.290 nan 0.000 0.497 250 I N -2.485 118.123 120.570 0.065 0.000 4.338 250 I HA 0.444 4.614 4.170 0.000 0.000 0.329 250 I C 0.070 176.218 176.117 0.050 0.000 1.378 250 I CA -0.367 60.957 61.300 0.039 0.000 1.170 250 I CB 0.263 38.274 38.000 0.018 0.000 1.206 250 I HN 0.099 nan 8.210 nan 0.000 0.432 251 I N 3.870 124.483 120.570 0.071 0.000 2.533 251 I HA 0.128 4.298 4.170 0.000 0.000 0.284 251 I C 0.747 176.900 176.117 0.061 0.000 1.109 251 I CA 0.419 61.765 61.300 0.076 0.000 1.412 251 I CB 0.875 38.929 38.000 0.092 0.000 1.396 251 I HN 0.372 nan 8.210 nan 0.000 0.543 252 T N 1.770 116.360 114.554 0.061 0.000 2.927 252 T HA 0.374 4.724 4.350 0.000 0.000 0.286 252 T C 0.782 175.516 174.700 0.057 0.000 1.040 252 T CA -0.998 61.131 62.100 0.048 0.000 1.010 252 T CB 1.831 70.725 68.868 0.042 0.000 1.177 252 T HN 0.478 nan 8.240 nan 0.000 0.546 253 K N 0.090 120.516 120.400 0.044 0.000 2.152 253 K HA -0.157 4.163 4.320 0.000 0.000 0.206 253 K C 2.155 178.798 176.600 0.073 0.000 1.048 253 K CA 1.681 57.999 56.287 0.052 0.000 0.933 253 K CB -0.104 32.417 32.500 0.035 0.000 0.721 253 K HN 0.803 nan 8.250 nan 0.000 0.447 254 E N 1.146 121.384 120.200 0.063 0.000 2.047 254 E HA -0.212 4.138 4.350 0.000 0.000 0.191 254 E C 1.425 178.077 176.600 0.086 0.000 0.987 254 E CA 1.301 57.740 56.400 0.064 0.000 0.799 254 E CB 0.132 29.861 29.700 0.049 0.000 0.752 254 E HN 0.188 nan 8.360 nan 0.000 0.449 255 D N 0.619 121.077 120.400 0.097 0.000 2.106 255 D HA -0.199 4.441 4.640 0.000 0.000 0.191 255 D C 2.180 178.597 176.300 0.195 0.000 0.997 255 D CA 1.172 55.252 54.000 0.133 0.000 0.834 255 D CB -0.219 40.660 40.800 0.131 0.000 0.956 255 D HN 0.278 nan 8.370 nan 0.000 0.448 256 L N 0.673 122.024 121.223 0.213 0.000 2.056 256 L HA -0.118 4.222 4.340 0.000 0.000 0.207 256 L C 2.576 179.632 176.870 0.310 0.000 1.078 256 L CA 1.094 56.146 54.840 0.353 0.000 0.749 256 L CB -0.373 41.860 42.059 0.289 0.000 0.901 256 L HN -0.045 nan 8.230 nan 0.000 0.433 257 A N -0.258 122.674 122.820 0.188 0.000 2.067 257 A HA -0.145 4.175 4.320 0.000 0.000 0.219 257 A C 2.354 179.980 177.584 0.070 0.000 1.158 257 A CA 1.661 53.773 52.037 0.125 0.000 0.661 257 A CB -0.458 18.597 19.000 0.092 0.000 0.801 257 A HN 0.515 nan 8.150 nan 0.000 0.452 258 S N -2.360 113.387 115.700 0.079 0.000 2.575 258 S HA 0.126 4.596 4.470 0.000 0.000 0.215 258 S C 0.408 174.996 174.600 -0.020 0.000 0.966 258 S CA -0.463 57.754 58.200 0.028 0.000 0.911 258 S CB -0.613 62.610 63.200 0.039 0.000 0.780 258 S HN 0.432 nan 8.310 nan 0.000 0.514 259 Y N 5.149 125.414 120.300 -0.059 0.000 2.632 259 Y HA 0.252 4.802 4.550 -0.000 0.000 0.329 259 Y C -0.111 175.686 175.900 -0.171 0.000 1.174 259 Y CA -0.238 57.795 58.100 -0.112 0.000 1.469 259 Y CB 0.258 38.621 38.460 -0.162 0.000 1.242 259 Y HN 0.416 nan 8.280 nan 0.000 0.540 260 N N 5.724 123.758 118.700 -1.111 0.000 2.296 260 N HA 0.391 5.131 4.740 0.000 0.000 0.294 260 N C -0.991 174.099 175.510 -0.700 0.000 1.033 260 N CA -0.674 51.992 53.050 -0.639 0.000 0.839 260 N CB 1.431 39.719 38.487 -0.332 0.000 1.395 260 N HN 0.461 nan 8.380 nan 0.000 0.479 261 V N -0.487 119.265 119.914 -0.270 0.000 3.133 261 V HA 0.524 4.644 4.120 0.000 0.000 0.305 261 V C 0.077 176.069 176.094 -0.171 0.000 1.084 261 V CA -0.323 61.893 62.300 -0.140 0.000 1.089 261 V CB 0.252 31.994 31.823 -0.134 0.000 1.073 261 V HN 0.635 nan 8.190 nan 0.000 0.477 262 K N 2.198 122.501 120.400 -0.163 0.000 2.541 262 K HA 0.360 4.681 4.320 0.000 0.000 0.250 262 K C -1.722 174.807 176.600 -0.119 0.000 0.950 262 K CA -0.203 56.033 56.287 -0.085 0.000 0.805 262 K CB 1.896 34.389 32.500 -0.011 0.000 1.166 262 K HN 0.819 nan 8.250 nan 0.000 0.430 263 W N 3.602 124.952 121.300 0.082 0.000 2.345 263 W HA 0.242 4.902 4.660 -0.000 0.000 0.308 263 W C 0.537 177.103 176.519 0.079 0.000 1.273 263 W CA -0.335 57.070 57.345 0.100 0.000 1.243 263 W CB 0.676 30.188 29.460 0.088 0.000 1.260 263 W HN 0.249 nan 8.180 nan 0.000 0.509 264 R N 2.276 122.953 120.500 0.294 0.000 2.854 264 R HA 0.416 4.756 4.340 0.000 0.000 0.271 264 R C -0.413 175.987 176.300 0.167 0.000 0.994 264 R CA -1.405 54.801 56.100 0.176 0.000 0.945 264 R CB 1.907 32.269 30.300 0.104 0.000 1.194 264 R HN 0.277 nan 8.270 nan 0.000 0.476 265 K N 2.753 123.216 120.400 0.105 0.000 2.368 265 K HA 0.167 4.487 4.320 0.000 0.000 0.282 265 K C -2.078 174.553 176.600 0.051 0.000 1.035 265 K CA -1.354 54.979 56.287 0.077 0.000 0.973 265 K CB 0.443 32.972 32.500 0.048 0.000 0.957 265 K HN 0.283 nan 8.250 nan 0.000 0.474 266 P HA 0.007 nan 4.420 nan 0.000 0.274 266 P C -0.407 176.890 177.300 -0.005 0.000 1.246 266 P CA -0.514 62.597 63.100 0.018 0.000 0.795 266 P CB 0.660 32.381 31.700 0.035 0.000 1.006 267 V N 1.877 121.770 119.914 -0.034 0.000 2.583 267 V HA 0.264 4.384 4.120 0.000 0.000 0.287 267 V C -0.487 175.594 176.094 -0.021 0.000 1.051 267 V CA -0.205 62.072 62.300 -0.039 0.000 1.010 267 V CB 0.939 32.719 31.823 -0.073 0.000 0.988 267 V HN 0.217 nan 8.190 nan 0.000 0.478 268 V N 6.149 126.058 119.914 -0.009 0.000 2.656 268 V HA 0.950 5.070 4.120 0.000 0.000 0.307 268 V C 0.494 176.593 176.094 0.008 0.000 1.051 268 V CA 0.270 62.574 62.300 0.006 0.000 0.893 268 V CB 1.461 33.294 31.823 0.017 0.000 0.999 268 V HN 1.169 nan 8.190 nan 0.000 0.426 269 G N 1.979 110.791 108.800 0.020 0.000 2.727 269 G HA2 0.795 4.755 3.960 0.000 0.000 0.289 269 G HA3 0.795 4.755 3.960 0.000 0.000 0.289 269 G C -0.964 173.971 174.900 0.060 0.000 1.418 269 G CA -0.181 44.939 45.100 0.033 0.000 0.818 269 G HN 0.961 nan 8.290 nan 0.000 0.486 270 S N -1.581 114.169 115.700 0.082 0.000 2.570 270 S HA 0.743 5.213 4.470 0.000 0.000 0.286 270 S C -1.736 172.989 174.600 0.208 0.000 1.099 270 S CA -0.794 57.478 58.200 0.120 0.000 0.913 270 S CB 2.251 65.493 63.200 0.071 0.000 1.085 270 S HN 1.101 nan 8.310 nan 0.000 0.480 271 Y N 1.746 122.090 120.300 0.073 0.000 2.317 271 Y HA 0.431 4.981 4.550 0.000 0.000 0.325 271 Y C 0.143 176.130 175.900 0.145 0.000 1.066 271 Y CA -0.701 57.444 58.100 0.074 0.000 1.203 271 Y CB 0.993 39.484 38.460 0.052 0.000 1.127 271 Y HN 0.981 nan 8.280 nan 0.000 0.451 272 R N 3.940 124.313 120.500 -0.212 0.000 3.405 272 R HA -0.241 4.099 4.340 0.000 0.000 0.258 272 R C 0.971 177.257 176.300 -0.023 0.000 1.030 272 R CA 1.204 57.197 56.100 -0.178 0.000 0.691 272 R CB -1.847 28.256 30.300 -0.328 0.000 1.093 272 R HN 1.453 nan 8.270 nan 0.000 0.448 273 G N -1.957 106.813 108.800 -0.049 0.000 2.176 273 G HA2 -0.341 3.619 3.960 0.000 0.000 0.232 273 G HA3 -0.341 3.619 3.960 0.000 0.000 0.232 273 G C -0.178 174.545 174.900 -0.296 0.000 0.986 273 G CA 0.216 45.207 45.100 -0.182 0.000 0.643 273 G HN 0.375 nan 8.290 nan 0.000 0.522 274 Y N 0.481 120.784 120.300 0.004 0.000 2.387 274 Y HA 0.632 5.181 4.550 -0.000 0.000 0.336 274 Y C 0.625 176.547 175.900 0.037 0.000 1.067 274 Y CA -0.750 57.365 58.100 0.026 0.000 1.114 274 Y CB 1.437 39.931 38.460 0.056 0.000 1.208 274 Y HN 0.097 nan 8.280 nan 0.000 0.458 275 K N 3.580 124.073 120.400 0.154 0.000 2.201 275 K HA 0.438 4.758 4.320 0.000 0.000 0.278 275 K C -1.311 175.346 176.600 0.095 0.000 1.027 275 K CA -0.455 55.889 56.287 0.095 0.000 0.909 275 K CB 0.466 32.995 32.500 0.047 0.000 1.062 275 K HN 0.527 nan 8.250 nan 0.000 0.465 276 I N 6.160 126.775 120.570 0.075 0.000 2.339 276 I HA 0.289 4.459 4.170 0.000 0.000 0.290 276 I C -0.347 175.784 176.117 0.024 0.000 0.994 276 I CA -0.841 60.485 61.300 0.043 0.000 1.191 276 I CB 1.046 39.064 38.000 0.030 0.000 1.343 276 I HN 0.518 nan 8.210 nan 0.000 0.458 277 I N 4.920 125.501 120.570 0.017 0.000 2.382 277 I HA 0.469 4.639 4.170 0.000 0.000 0.286 277 I C 0.289 176.408 176.117 0.004 0.000 1.002 277 I CA -0.133 61.178 61.300 0.019 0.000 1.135 277 I CB 1.317 39.342 38.000 0.041 0.000 1.288 277 I HN 0.555 nan 8.210 nan 0.000 0.448 278 S N 5.552 121.243 115.700 -0.016 0.000 2.794 278 S HA 0.668 5.138 4.470 0.000 0.000 0.299 278 S C -0.909 173.646 174.600 -0.075 0.000 1.179 278 S CA -0.553 57.622 58.200 -0.042 0.000 0.838 278 S CB 1.730 64.896 63.200 -0.057 0.000 1.206 278 S HN 0.466 nan 8.310 nan 0.000 0.523 279 M N 2.984 122.502 119.600 -0.136 0.000 2.180 279 M HA 0.470 4.950 4.480 0.000 0.000 0.358 279 M C 0.012 176.150 176.300 -0.270 0.000 1.233 279 M CA -0.100 55.056 55.300 -0.239 0.000 1.114 279 M CB 0.666 33.002 32.600 -0.441 0.000 1.594 279 M HN 0.641 nan 8.290 nan 0.000 0.467 280 S N 4.973 120.537 115.700 -0.227 0.000 2.686 280 S HA 0.731 5.201 4.470 0.000 0.000 0.270 280 S C -2.640 171.826 174.600 -0.224 0.000 1.194 280 S CA -1.329 56.762 58.200 -0.181 0.000 0.990 280 S CB -0.141 63.001 63.200 -0.096 0.000 1.029 280 S HN 0.566 nan 8.310 nan 0.000 0.560 281 P HA 0.129 nan 4.420 nan 0.000 0.265 281 P C -1.931 175.334 177.300 -0.058 0.000 1.187 281 P CA -0.852 62.188 63.100 -0.100 0.000 0.766 281 P CB -0.027 31.650 31.700 -0.038 0.000 0.820 282 P HA 0.039 nan 4.420 nan 0.000 0.256 282 P C -0.063 177.217 177.300 -0.033 0.000 1.384 282 P CA 0.495 63.619 63.100 0.041 0.000 0.879 282 P CB 0.382 32.178 31.700 0.160 0.000 1.403 283 S N 0.354 115.871 115.700 -0.305 0.000 2.541 283 S HA 0.308 4.778 4.470 0.000 0.000 0.283 283 S C 1.393 175.859 174.600 -0.224 0.000 1.196 283 S CA -0.305 57.695 58.200 -0.333 0.000 1.062 283 S CB 0.827 63.599 63.200 -0.714 0.000 1.009 283 S HN 0.123 nan 8.310 nan 0.000 0.502 284 S N 3.433 119.052 115.700 -0.135 0.000 2.527 284 S HA 0.107 4.577 4.470 0.000 0.000 0.222 284 S C 1.840 176.328 174.600 -0.185 0.000 0.985 284 S CA 0.506 58.614 58.200 -0.153 0.000 0.921 284 S CB -0.545 62.667 63.200 0.020 0.000 0.772 284 S HN 0.835 nan 8.310 nan 0.000 0.529 285 G N 2.065 110.776 108.800 -0.147 0.000 2.480 285 G HA2 -0.001 3.959 3.960 0.000 0.000 0.216 285 G HA3 -0.001 3.959 3.960 0.000 0.000 0.216 285 G C 1.431 176.254 174.900 -0.129 0.000 1.200 285 G CA 0.657 45.693 45.100 -0.107 0.000 0.782 285 G HN 0.626 nan 8.290 nan 0.000 0.554 286 G N -0.119 108.580 108.800 -0.168 0.000 2.418 286 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 286 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 286 G C 1.860 176.671 174.900 -0.148 0.000 1.158 286 G CA 1.775 46.791 45.100 -0.139 0.000 0.771 286 G HN 0.398 nan 8.290 nan 0.000 0.545 287 T N 0.376 114.794 114.554 -0.228 0.000 2.674 287 T HA -0.101 4.249 4.350 0.000 0.000 0.265 287 T C 2.137 176.689 174.700 -0.247 0.000 1.039 287 T CA 1.382 63.317 62.100 -0.274 0.000 1.150 287 T CB -0.335 68.284 68.868 -0.415 0.000 0.864 287 T HN 0.351 nan 8.240 nan 0.000 0.427 288 H N 0.383 119.392 119.070 -0.102 0.000 2.428 288 H HA 0.142 4.698 4.556 -0.000 0.000 0.296 288 H C 2.250 177.515 175.328 -0.104 0.000 1.062 288 H CA 0.613 56.588 56.048 -0.122 0.000 1.350 288 H CB -0.645 28.975 29.762 -0.236 0.000 1.403 288 H HN 0.197 nan 8.280 nan 0.000 0.533 289 L N 0.925 122.143 121.223 -0.010 0.000 2.013 289 L HA -0.151 4.189 4.340 0.000 0.000 0.212 289 L C 2.197 179.032 176.870 -0.058 0.000 1.073 289 L CA 1.510 56.326 54.840 -0.040 0.000 0.753 289 L CB -0.653 41.372 42.059 -0.057 0.000 0.890 289 L HN 0.082 nan 8.230 nan 0.000 0.432 290 I N -0.979 119.560 120.570 -0.052 0.000 2.252 290 I HA -0.272 3.898 4.170 0.000 0.000 0.245 290 I C 2.622 178.731 176.117 -0.013 0.000 1.102 290 I CA 1.418 62.695 61.300 -0.039 0.000 1.385 290 I CB -0.365 37.617 38.000 -0.029 0.000 1.064 290 I HN 0.483 nan 8.210 nan 0.000 0.414 291 Q N 1.321 121.129 119.800 0.012 0.000 2.030 291 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 291 Q C 2.363 178.375 176.000 0.019 0.000 0.986 291 Q CA 2.008 57.840 55.803 0.048 0.000 0.843 291 Q CB -0.076 28.737 28.738 0.124 0.000 0.904 291 Q HN 0.497 nan 8.270 nan 0.000 0.420 292 I N 0.527 121.102 120.570 0.008 0.000 2.179 292 I HA -0.312 3.858 4.170 0.000 0.000 0.242 292 I C 2.290 178.381 176.117 -0.044 0.000 1.088 292 I CA 0.914 62.209 61.300 -0.009 0.000 1.357 292 I CB -0.223 37.777 38.000 -0.000 0.000 1.051 292 I HN 0.261 nan 8.210 nan 0.000 0.409 293 L N 0.426 121.581 121.223 -0.115 0.000 2.083 293 L HA -0.226 4.114 4.340 0.000 0.000 0.209 293 L C 2.309 179.180 176.870 0.002 0.000 1.083 293 L CA 1.148 55.843 54.840 -0.242 0.000 0.752 293 L CB -0.764 40.988 42.059 -0.513 0.000 0.899 293 L HN 0.315 nan 8.230 nan 0.000 0.433 294 N N -0.233 118.485 118.700 0.030 0.000 2.104 294 N HA -0.162 4.578 4.740 0.000 0.000 0.190 294 N C 1.855 177.388 175.510 0.040 0.000 1.024 294 N CA 1.332 54.422 53.050 0.067 0.000 0.853 294 N CB -0.508 38.005 38.487 0.043 0.000 1.008 294 N HN 0.110 nan 8.380 nan 0.000 0.424 295 V N 1.442 121.371 119.914 0.024 0.000 2.261 295 V HA -0.203 3.917 4.120 0.000 0.000 0.246 295 V C 2.308 178.431 176.094 0.049 0.000 1.047 295 V CA 1.464 63.789 62.300 0.041 0.000 1.015 295 V CB -0.485 31.368 31.823 0.049 0.000 0.642 295 V HN 0.251 nan 8.190 nan 0.000 0.446 296 M N -0.392 119.255 119.600 0.078 0.000 2.195 296 M HA -0.261 4.219 4.480 0.000 0.000 0.260 296 M C 2.185 178.547 176.300 0.103 0.000 1.066 296 M CA 1.917 57.285 55.300 0.113 0.000 1.089 296 M CB -0.567 32.110 32.600 0.127 0.000 1.377 296 M HN 0.368 nan 8.290 nan 0.000 0.411 297 E N 0.488 120.788 120.200 0.167 0.000 2.267 297 E HA -0.204 4.146 4.350 0.000 0.000 0.197 297 E C 1.340 177.824 176.600 -0.192 0.000 0.998 297 E CA 0.874 57.290 56.400 0.025 0.000 0.830 297 E CB -0.004 29.729 29.700 0.055 0.000 0.751 297 E HN 0.539 nan 8.360 nan 0.000 0.491 298 N N -0.077 118.390 118.700 -0.388 0.000 2.512 298 N HA -0.039 4.701 4.740 0.000 0.000 0.183 298 N C -0.041 175.031 175.510 -0.731 0.000 1.073 298 N CA 0.604 53.196 53.050 -0.762 0.000 0.911 298 N CB 0.357 37.937 38.487 -1.513 0.000 0.964 298 N HN 0.047 nan 8.380 nan 0.000 0.447 299 A N 0.522 123.107 122.820 -0.392 0.000 2.337 299 A HA 0.265 4.585 4.320 0.000 0.000 0.331 299 A C -0.609 176.942 177.584 -0.055 0.000 1.137 299 A CA -0.596 51.380 52.037 -0.101 0.000 0.807 299 A CB 1.187 20.250 19.000 0.106 0.000 1.250 299 A HN -0.051 nan 8.150 nan 0.000 0.468 300 D N 2.320 122.711 120.400 -0.015 0.000 2.483 300 D HA 0.265 4.905 4.640 0.000 0.000 0.220 300 D C 0.877 177.189 176.300 0.019 0.000 1.173 300 D CA -0.079 53.913 54.000 -0.012 0.000 0.964 300 D CB -0.247 40.548 40.800 -0.008 0.000 1.046 300 D HN 0.423 nan 8.370 nan 0.000 0.517 301 L N 1.960 123.200 121.223 0.030 0.000 2.131 301 L HA -0.158 4.182 4.340 0.000 0.000 0.210 301 L C 2.516 179.414 176.870 0.046 0.000 1.092 301 L CA 1.119 55.990 54.840 0.053 0.000 0.759 301 L CB -0.617 41.491 42.059 0.082 0.000 0.903 301 L HN 0.371 nan 8.230 nan 0.000 0.435 302 S N 0.529 116.250 115.700 0.035 0.000 2.419 302 S HA -0.229 4.241 4.470 0.000 0.000 0.235 302 S C 2.166 176.785 174.600 0.032 0.000 1.019 302 S CA 0.984 59.205 58.200 0.035 0.000 0.982 302 S CB -0.374 62.839 63.200 0.021 0.000 0.789 302 S HN 0.372 nan 8.310 nan 0.000 0.490 303 A N 1.852 124.687 122.820 0.026 0.000 1.883 303 A HA 0.129 4.449 4.320 0.000 0.000 0.217 303 A C 2.334 179.934 177.584 0.027 0.000 1.186 303 A CA 1.603 53.654 52.037 0.023 0.000 0.624 303 A CB -0.722 18.291 19.000 0.021 0.000 0.822 303 A HN 0.593 nan 8.150 nan 0.000 0.444 304 L N -1.837 119.404 121.223 0.030 0.000 2.416 304 L HA 0.315 4.655 4.340 0.000 0.000 0.216 304 L C 1.348 178.236 176.870 0.030 0.000 1.098 304 L CA 0.335 55.191 54.840 0.026 0.000 0.840 304 L CB -0.669 41.404 42.059 0.022 0.000 0.981 304 L HN 0.677 nan 8.230 nan 0.000 0.462 305 G N -0.421 108.404 108.800 0.042 0.000 2.728 305 G HA2 -0.342 3.618 3.960 0.000 0.000 0.294 305 G HA3 -0.342 3.618 3.960 0.000 0.000 0.294 305 G C -0.699 174.246 174.900 0.074 0.000 1.342 305 G CA -0.332 44.809 45.100 0.070 0.000 0.866 305 G HN 0.101 nan 8.290 nan 0.000 0.534 306 Y N 1.357 121.669 120.300 0.020 0.000 2.610 306 Y HA 0.350 4.900 4.550 -0.000 0.000 0.332 306 Y C 1.655 177.567 175.900 0.019 0.000 1.201 306 Y CA 1.740 59.852 58.100 0.020 0.000 1.465 306 Y CB 0.569 39.037 38.460 0.014 0.000 1.283 306 Y HN 2.530 nan 8.280 nan 0.000 0.563 307 G N 3.157 111.375 108.800 -0.969 0.000 2.179 307 G HA2 -0.239 3.722 3.960 0.000 0.000 0.260 307 G HA3 -0.239 3.722 3.960 0.000 0.000 0.260 307 G C 0.205 174.926 174.900 -0.298 0.000 0.977 307 G CA 0.028 44.655 45.100 -0.788 0.000 0.641 307 G HN 1.369 nan 8.290 nan 0.000 0.533 308 A N 0.642 123.352 122.820 -0.183 0.000 2.488 308 A HA 0.662 4.982 4.320 0.000 0.000 0.249 308 A C 1.790 179.336 177.584 -0.064 0.000 1.083 308 A CA 1.224 53.212 52.037 -0.083 0.000 0.768 308 A CB 0.331 19.309 19.000 -0.037 0.000 1.017 308 A HN 1.706 nan 8.150 nan 0.000 0.496 309 S N 2.657 118.332 115.700 -0.043 0.000 2.400 309 S HA -0.177 4.293 4.470 0.000 0.000 0.232 309 S C 1.529 176.143 174.600 0.023 0.000 1.025 309 S CA 1.389 59.575 58.200 -0.023 0.000 0.993 309 S CB -0.238 62.942 63.200 -0.034 0.000 0.808 309 S HN 0.727 nan 8.310 nan 0.000 0.478 310 K N 1.589 122.007 120.400 0.029 0.000 2.097 310 K HA 0.028 4.348 4.320 0.000 0.000 0.206 310 K C 1.678 178.333 176.600 0.092 0.000 1.049 310 K CA 1.153 57.487 56.287 0.079 0.000 0.933 310 K CB -0.526 32.010 32.500 0.059 0.000 0.717 310 K HN 0.404 nan 8.250 nan 0.000 0.442 311 N N 1.162 119.890 118.700 0.047 0.000 2.171 311 N HA -0.027 4.713 4.740 0.000 0.000 0.184 311 N C 1.997 177.527 175.510 0.033 0.000 1.021 311 N CA 0.744 53.819 53.050 0.041 0.000 0.854 311 N CB -0.232 38.263 38.487 0.014 0.000 0.994 311 N HN 0.144 nan 8.380 nan 0.000 0.426 312 I N 0.371 120.949 120.570 0.013 0.000 2.226 312 I HA -0.286 3.884 4.170 0.000 0.000 0.245 312 I C 2.341 178.496 176.117 0.064 0.000 1.100 312 I CA 1.139 62.445 61.300 0.011 0.000 1.374 312 I CB -0.267 37.720 38.000 -0.021 0.000 1.057 312 I HN 0.180 nan 8.210 nan 0.000 0.413 313 H N 1.364 120.424 119.070 -0.018 0.000 2.319 313 H HA -0.171 4.384 4.556 -0.000 0.000 0.299 313 H C 2.082 177.411 175.328 0.000 0.000 1.092 313 H CA 1.987 58.026 56.048 -0.015 0.000 1.302 313 H CB -0.274 29.475 29.762 -0.022 0.000 1.373 313 H HN 0.234 nan 8.280 nan 0.000 0.497 314 I N 0.254 120.747 120.570 -0.127 0.000 2.163 314 I HA -0.305 3.865 4.170 0.000 0.000 0.243 314 I C 2.788 178.874 176.117 -0.051 0.000 1.085 314 I CA 1.339 62.568 61.300 -0.118 0.000 1.347 314 I CB -0.568 37.469 38.000 0.063 0.000 1.044 314 I HN 0.442 nan 8.210 nan 0.000 0.408 315 A N 0.523 123.341 122.820 -0.004 0.000 1.902 315 A HA -0.160 4.160 4.320 0.000 0.000 0.217 315 A C 2.515 180.098 177.584 -0.001 0.000 1.181 315 A CA 1.921 53.963 52.037 0.009 0.000 0.623 315 A CB -0.927 18.083 19.000 0.017 0.000 0.818 315 A HN 0.442 nan 8.150 nan 0.000 0.443 316 A N -0.659 122.157 122.820 -0.008 0.000 1.930 316 A HA -0.098 4.222 4.320 0.000 0.000 0.217 316 A C 1.923 179.498 177.584 -0.015 0.000 1.175 316 A CA 1.603 53.641 52.037 0.001 0.000 0.627 316 A CB -0.351 18.664 19.000 0.024 0.000 0.815 316 A HN 0.432 nan 8.150 nan 0.000 0.443 317 E N 0.091 120.246 120.200 -0.074 0.000 2.106 317 E HA -0.082 4.268 4.350 0.000 0.000 0.192 317 E C 2.320 178.891 176.600 -0.047 0.000 0.984 317 E CA 1.151 57.498 56.400 -0.088 0.000 0.806 317 E CB -0.600 28.971 29.700 -0.215 0.000 0.750 317 E HN 0.567 nan 8.360 nan 0.000 0.458 318 A N 1.115 123.915 122.820 -0.033 0.000 1.877 318 A HA -0.172 4.148 4.320 0.000 0.000 0.216 318 A C 2.322 179.923 177.584 0.029 0.000 1.186 318 A CA 1.690 53.723 52.037 -0.006 0.000 0.620 318 A CB -0.553 18.453 19.000 0.010 0.000 0.822 318 A HN 0.169 nan 8.150 nan 0.000 0.443 319 M N -1.236 118.400 119.600 0.059 0.000 2.082 319 M HA -0.215 4.265 4.480 0.000 0.000 0.258 319 M C 2.413 178.825 176.300 0.188 0.000 1.069 319 M CA 2.129 57.523 55.300 0.157 0.000 1.102 319 M CB -0.397 32.281 32.600 0.130 0.000 1.336 319 M HN 0.476 nan 8.290 nan 0.000 0.404 320 R N 0.231 120.778 120.500 0.078 0.000 2.096 320 R HA -0.254 4.086 4.340 0.000 0.000 0.240 320 R C 2.262 178.605 176.300 0.073 0.000 1.139 320 R CA 2.237 58.371 56.100 0.057 0.000 0.952 320 R CB -0.246 30.064 30.300 0.017 0.000 0.854 320 R HN 0.290 nan 8.270 nan 0.000 0.436 321 Q N 0.118 119.945 119.800 0.045 0.000 2.046 321 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 321 Q C 1.837 177.868 176.000 0.052 0.000 0.975 321 Q CA 2.152 57.981 55.803 0.044 0.000 0.836 321 Q CB -0.330 28.407 28.738 -0.001 0.000 0.896 321 Q HN 0.427 nan 8.270 nan 0.000 0.428 322 A N -0.679 122.150 122.820 0.015 0.000 1.908 322 A HA -0.204 4.116 4.320 0.000 0.000 0.218 322 A C 1.906 179.256 177.584 -0.390 0.000 1.181 322 A CA 1.689 53.644 52.037 -0.138 0.000 0.627 322 A CB -1.056 17.849 19.000 -0.158 0.000 0.818 322 A HN 0.576 nan 8.150 nan 0.000 0.445 323 Y N -0.350 119.816 120.300 -0.223 0.000 2.314 323 Y HA 0.022 4.572 4.550 -0.000 0.000 0.293 323 Y C 2.851 178.680 175.900 -0.117 0.000 1.129 323 Y CA 0.744 58.721 58.100 -0.204 0.000 1.201 323 Y CB -0.329 38.058 38.460 -0.121 0.000 0.999 323 Y HN 0.343 nan 8.280 nan 0.000 0.541 324 A N 0.250 123.118 122.820 0.079 0.000 1.877 324 A HA -0.207 4.113 4.320 0.000 0.000 0.216 324 A C 1.876 179.490 177.584 0.051 0.000 1.186 324 A CA 2.088 54.159 52.037 0.056 0.000 0.620 324 A CB -0.746 18.293 19.000 0.065 0.000 0.822 324 A HN 0.331 nan 8.150 nan 0.000 0.443 325 D N -0.736 119.721 120.400 0.096 0.000 2.104 325 D HA -0.183 4.457 4.640 0.000 0.000 0.194 325 D C 2.039 178.459 176.300 0.200 0.000 0.994 325 D CA 1.401 55.555 54.000 0.255 0.000 0.830 325 D CB -0.406 40.602 40.800 0.347 0.000 0.959 325 D HN 0.505 nan 8.370 nan 0.000 0.452 326 R N 0.744 121.240 120.500 -0.006 0.000 2.103 326 R HA -0.163 4.177 4.340 0.000 0.000 0.242 326 R C 2.158 178.493 176.300 0.059 0.000 1.142 326 R CA 1.841 57.978 56.100 0.061 0.000 0.960 326 R CB -0.183 29.994 30.300 -0.207 0.000 0.858 326 R HN 0.251 nan 8.270 nan 0.000 0.439 327 S N -1.006 114.698 115.700 0.007 0.000 2.474 327 S HA -0.045 4.425 4.470 0.000 0.000 0.235 327 S C 1.699 176.256 174.600 -0.072 0.000 0.997 327 S CA 1.177 59.370 58.200 -0.013 0.000 0.949 327 S CB 0.307 63.502 63.200 -0.009 0.000 0.766 327 S HN 0.193 nan 8.310 nan 0.000 0.517 328 V N -0.853 118.959 119.914 -0.170 0.000 3.151 328 V HA 0.250 4.370 4.120 0.000 0.000 0.241 328 V C 1.450 177.321 176.094 -0.372 0.000 1.173 328 V CA 0.471 62.553 62.300 -0.364 0.000 1.154 328 V CB -0.427 30.998 31.823 -0.663 0.000 0.898 328 V HN 0.462 nan 8.190 nan 0.000 0.473 329 Y N -1.526 118.801 120.300 0.045 0.000 2.497 329 Y HA 0.375 4.925 4.550 0.000 0.000 0.265 329 Y C 1.127 177.047 175.900 0.034 0.000 1.111 329 Y CA -0.090 58.031 58.100 0.035 0.000 1.288 329 Y CB 0.249 38.728 38.460 0.032 0.000 1.082 329 Y HN 0.092 nan 8.280 nan 0.000 0.536 330 M N 0.305 120.002 119.600 0.161 0.000 2.300 330 M HA 0.557 5.037 4.480 0.000 0.000 0.348 330 M C 0.382 176.726 176.300 0.073 0.000 1.151 330 M CA 0.012 55.380 55.300 0.113 0.000 1.046 330 M CB 1.097 33.776 32.600 0.131 0.000 1.647 330 M HN 0.323 nan 8.290 nan 0.000 0.451 331 G N 1.653 110.489 108.800 0.061 0.000 2.428 331 G HA2 0.154 4.114 3.960 0.000 0.000 0.304 331 G HA3 0.154 4.114 3.960 0.000 0.000 0.304 331 G C -1.823 173.118 174.900 0.068 0.000 1.303 331 G CA -0.643 44.491 45.100 0.058 0.000 0.825 331 G HN 0.490 nan 8.290 nan 0.000 0.484 332 D N 0.642 121.095 120.400 0.089 0.000 2.382 332 D HA 0.434 5.074 4.640 0.000 0.000 0.259 332 D C 1.430 177.835 176.300 0.176 0.000 1.224 332 D CA 0.519 54.603 54.000 0.140 0.000 0.894 332 D CB 1.342 42.249 40.800 0.178 0.000 1.127 332 D HN 0.631 nan 8.370 nan 0.000 0.487 333 A N 4.107 126.995 122.820 0.114 0.000 2.172 333 A HA -0.131 4.189 4.320 0.000 0.000 0.216 333 A C 1.569 179.193 177.584 0.068 0.000 1.154 333 A CA 0.689 52.773 52.037 0.079 0.000 0.701 333 A CB -0.010 19.011 19.000 0.035 0.000 0.789 333 A HN 0.526 nan 8.150 nan 0.000 0.465 334 D N -1.348 119.112 120.400 0.099 0.000 2.312 334 D HA -0.022 4.618 4.640 0.000 0.000 0.211 334 D C 0.864 177.029 176.300 -0.226 0.000 0.964 334 D CA 1.047 55.021 54.000 -0.043 0.000 0.877 334 D CB -0.121 40.661 40.800 -0.031 0.000 0.924 334 D HN 0.568 nan 8.370 nan 0.000 0.515 335 F N -0.695 119.263 119.950 0.013 0.000 2.667 335 F HA 0.123 4.650 4.527 -0.000 0.000 0.288 335 F C 0.836 176.646 175.800 0.017 0.000 1.086 335 F CA -0.238 57.771 58.000 0.015 0.000 1.297 335 F CB 0.619 39.630 39.000 0.019 0.000 1.059 335 F HN -0.257 nan 8.300 nan 0.000 0.624 336 V N -2.756 117.274 119.914 0.194 0.000 3.074 336 V HA 0.643 4.763 4.120 0.000 0.000 0.314 336 V C -0.164 175.978 176.094 0.079 0.000 1.117 336 V CA -1.082 61.290 62.300 0.120 0.000 1.014 336 V CB 1.475 33.367 31.823 0.115 0.000 1.057 336 V HN -0.099 nan 8.190 nan 0.000 0.438 337 S N 1.402 117.141 115.700 0.064 0.000 2.474 337 S HA 0.616 5.086 4.470 0.000 0.000 0.276 337 S C -0.315 174.320 174.600 0.058 0.000 1.227 337 S CA -0.359 57.868 58.200 0.046 0.000 1.050 337 S CB 0.904 64.126 63.200 0.037 0.000 0.939 337 S HN 0.758 nan 8.310 nan 0.000 0.490 338 V N 6.585 126.520 119.914 0.035 0.000 2.378 338 V HA 0.335 4.455 4.120 0.000 0.000 0.288 338 V C -1.939 174.143 176.094 -0.020 0.000 1.016 338 V CA -1.692 60.627 62.300 0.032 0.000 0.840 338 V CB 1.572 33.409 31.823 0.023 0.000 0.994 338 V HN 0.690 nan 8.190 nan 0.000 0.431 339 P HA 0.147 nan 4.420 nan 0.000 0.226 339 P C 1.020 178.238 177.300 -0.137 0.000 1.783 339 P CA 0.033 63.053 63.100 -0.133 0.000 0.980 339 P CB 0.790 32.334 31.700 -0.260 0.000 1.967 340 V N 0.952 120.809 119.914 -0.095 0.000 2.287 340 V HA -0.245 3.875 4.120 0.000 0.000 0.248 340 V C 2.076 178.117 176.094 -0.087 0.000 1.053 340 V CA 2.137 64.379 62.300 -0.097 0.000 1.027 340 V CB -0.735 31.039 31.823 -0.081 0.000 0.646 340 V HN 0.276 nan 8.190 nan 0.000 0.447 341 D N -0.113 120.241 120.400 -0.075 0.000 2.144 341 D HA -0.154 4.486 4.640 0.000 0.000 0.199 341 D C 2.244 178.503 176.300 -0.069 0.000 0.984 341 D CA 1.220 55.184 54.000 -0.059 0.000 0.834 341 D CB -0.197 40.574 40.800 -0.049 0.000 0.955 341 D HN 0.456 nan 8.370 nan 0.000 0.465 342 K N 0.105 120.433 120.400 -0.120 0.000 2.097 342 K HA 0.007 4.327 4.320 0.000 0.000 0.205 342 K C 2.261 178.757 176.600 -0.173 0.000 1.050 342 K CA 0.464 56.644 56.287 -0.178 0.000 0.938 342 K CB -0.039 32.290 32.500 -0.286 0.000 0.718 342 K HN 0.110 nan 8.250 nan 0.000 0.442 343 L N 1.007 122.146 121.223 -0.140 0.000 2.217 343 L HA -0.068 4.272 4.340 0.000 0.000 0.211 343 L C 2.136 179.082 176.870 0.127 0.000 1.107 343 L CA 0.823 55.673 54.840 0.016 0.000 0.783 343 L CB -0.299 41.751 42.059 -0.015 0.000 0.919 343 L HN 0.273 nan 8.230 nan 0.000 0.442 344 I N -4.086 116.507 120.570 0.038 0.000 3.883 344 I HA 0.112 4.282 4.170 0.000 0.000 0.326 344 I C 0.811 176.962 176.117 0.058 0.000 1.283 344 I CA -0.253 61.072 61.300 0.041 0.000 1.161 344 I CB -0.281 37.717 38.000 -0.004 0.000 1.012 344 I HN 0.090 nan 8.210 nan 0.000 0.421 345 N N 3.174 121.919 118.700 0.075 0.000 2.468 345 N HA -0.007 4.733 4.740 0.000 0.000 0.265 345 N C 0.639 176.209 175.510 0.100 0.000 1.199 345 N CA 0.503 53.597 53.050 0.073 0.000 0.928 345 N CB 1.097 39.620 38.487 0.059 0.000 1.059 345 N HN 0.309 nan 8.380 nan 0.000 0.467 346 K N 2.684 123.122 120.400 0.062 0.000 2.209 346 K HA -0.094 4.226 4.320 0.000 0.000 0.204 346 K C 1.614 178.247 176.600 0.055 0.000 1.048 346 K CA 1.268 57.584 56.287 0.050 0.000 0.940 346 K CB 0.046 32.563 32.500 0.028 0.000 0.729 346 K HN 0.642 nan 8.250 nan 0.000 0.451 347 A N 0.599 123.461 122.820 0.071 0.000 1.898 347 A HA -0.201 4.119 4.320 0.000 0.000 0.216 347 A C 1.992 179.651 177.584 0.125 0.000 1.181 347 A CA 1.174 53.258 52.037 0.078 0.000 0.620 347 A CB -0.707 18.333 19.000 0.067 0.000 0.819 347 A HN 0.387 nan 8.150 nan 0.000 0.442 348 Y N 0.936 121.242 120.300 0.010 0.000 2.128 348 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 348 Y C 2.651 178.572 175.900 0.034 0.000 1.154 348 Y CA 1.125 59.233 58.100 0.014 0.000 1.149 348 Y CB -0.813 37.645 38.460 -0.004 0.000 0.976 348 Y HN 0.305 nan 8.280 nan 0.000 0.505 349 A N 0.053 122.839 122.820 -0.056 0.000 1.933 349 A HA -0.219 4.101 4.320 0.000 0.000 0.218 349 A C 2.204 179.763 177.584 -0.042 0.000 1.175 349 A CA 2.038 54.002 52.037 -0.121 0.000 0.628 349 A CB -0.684 18.301 19.000 -0.025 0.000 0.814 349 A HN 0.386 nan 8.150 nan 0.000 0.444 350 K N 0.533 120.939 120.400 0.010 0.000 2.057 350 K HA -0.108 4.212 4.320 0.000 0.000 0.206 350 K C 1.951 178.605 176.600 0.089 0.000 1.050 350 K CA 2.006 58.332 56.287 0.065 0.000 0.935 350 K CB -0.359 32.168 32.500 0.045 0.000 0.715 350 K HN 0.447 nan 8.250 nan 0.000 0.439 351 K N 0.224 120.644 120.400 0.034 0.000 2.032 351 K HA -0.131 4.189 4.320 0.000 0.000 0.209 351 K C 2.079 178.663 176.600 -0.027 0.000 1.048 351 K CA 1.882 58.182 56.287 0.022 0.000 0.927 351 K CB -0.253 32.280 32.500 0.055 0.000 0.712 351 K HN 0.183 nan 8.250 nan 0.000 0.441 352 I N 0.324 120.820 120.570 -0.124 0.000 2.127 352 I HA -0.293 3.877 4.170 0.000 0.000 0.241 352 I C 2.279 178.373 176.117 -0.040 0.000 1.075 352 I CA 1.299 62.520 61.300 -0.132 0.000 1.334 352 I CB -0.360 37.499 38.000 -0.235 0.000 1.040 352 I HN 0.169 nan 8.210 nan 0.000 0.405 353 F N 2.102 121.988 119.950 -0.106 0.000 2.161 353 F HA -0.290 4.237 4.527 0.000 0.000 0.300 353 F C 2.044 177.812 175.800 -0.054 0.000 1.089 353 F CA 1.842 59.797 58.000 -0.074 0.000 1.282 353 F CB -0.342 38.626 39.000 -0.053 0.000 1.010 353 F HN 0.117 nan 8.300 nan 0.000 0.485 354 D N -0.585 119.796 120.400 -0.031 0.000 2.310 354 D HA -0.112 4.528 4.640 0.000 0.000 0.212 354 D C 2.342 178.554 176.300 -0.147 0.000 0.965 354 D CA 1.604 55.546 54.000 -0.096 0.000 0.879 354 D CB -0.583 40.233 40.800 0.026 0.000 0.921 354 D HN 0.464 nan 8.370 nan 0.000 0.510 355 T N -1.798 112.675 114.554 -0.135 0.000 3.113 355 T HA 0.082 4.432 4.350 0.000 0.000 0.256 355 T C 1.079 175.691 174.700 -0.146 0.000 1.131 355 T CA -0.178 61.858 62.100 -0.108 0.000 1.074 355 T CB -0.166 68.662 68.868 -0.066 0.000 0.944 355 T HN 0.004 nan 8.240 nan 0.000 0.516 356 I N 3.030 123.445 120.570 -0.258 0.000 2.436 356 I HA 0.168 4.338 4.170 0.000 0.000 0.289 356 I C 0.107 176.110 176.117 -0.190 0.000 1.083 356 I CA -0.552 60.587 61.300 -0.270 0.000 1.372 356 I CB 0.624 38.360 38.000 -0.440 0.000 1.408 356 I HN 0.157 nan 8.210 nan 0.000 0.516 357 Q N 8.207 127.987 119.800 -0.034 0.000 2.261 357 Q HA 0.229 4.569 4.340 0.000 0.000 0.252 357 Q C -1.552 174.510 176.000 0.104 0.000 0.915 357 Q CA -1.967 53.846 55.803 0.017 0.000 0.915 357 Q CB 0.806 29.560 28.738 0.025 0.000 1.204 357 Q HN 0.338 nan 8.270 nan 0.000 0.421 358 P HA -0.202 nan 4.420 nan 0.000 0.218 358 P C -0.200 177.095 177.300 -0.009 0.000 1.154 358 P CA 1.777 64.900 63.100 0.039 0.000 0.872 358 P CB 0.301 32.003 31.700 0.003 0.000 0.790 359 D N -4.356 116.003 120.400 -0.069 0.000 2.865 359 D HA 0.231 4.871 4.640 0.000 0.000 0.347 359 D C -0.304 175.894 176.300 -0.170 0.000 1.498 359 D CA -0.350 53.549 54.000 -0.169 0.000 0.787 359 D CB -0.328 40.409 40.800 -0.106 0.000 1.190 359 D HN -0.092 nan 8.370 nan 0.000 0.445 360 T N -0.577 113.888 114.554 -0.148 0.000 2.853 360 T HA 0.534 4.884 4.350 0.000 0.000 0.311 360 T C -0.981 173.726 174.700 0.012 0.000 1.307 360 T CA -0.571 61.475 62.100 -0.091 0.000 1.019 360 T CB 1.558 70.401 68.868 -0.042 0.000 1.264 360 T HN 0.173 nan 8.240 nan 0.000 0.497 361 V N 1.306 121.238 119.914 0.030 0.000 2.973 361 V HA 0.787 4.907 4.120 0.000 0.000 0.314 361 V C 0.169 176.297 176.094 0.056 0.000 1.066 361 V CA -0.529 61.838 62.300 0.112 0.000 1.021 361 V CB 1.270 33.134 31.823 0.068 0.000 1.076 361 V HN 0.911 nan 8.190 nan 0.000 0.462 362 T N 3.968 118.549 114.554 0.045 0.000 2.762 362 T HA 0.425 4.775 4.350 0.000 0.000 0.303 362 T C -2.483 172.226 174.700 0.015 0.000 0.977 362 T CA -0.727 61.384 62.100 0.018 0.000 0.961 362 T CB 0.728 69.600 68.868 0.007 0.000 0.944 362 T HN 0.699 nan 8.240 nan 0.000 0.481 363 P HA 0.113 nan 4.420 nan 0.000 0.267 363 P C 0.732 178.035 177.300 0.005 0.000 1.201 363 P CA 0.020 63.122 63.100 0.005 0.000 0.775 363 P CB 0.520 32.221 31.700 0.001 0.000 0.854 364 S N 0.961 116.661 115.700 0.001 0.000 2.399 364 S HA -0.147 4.323 4.470 0.000 0.000 0.231 364 S C 1.863 176.466 174.600 0.005 0.000 1.022 364 S CA 1.707 59.909 58.200 0.003 0.000 0.983 364 S CB -0.819 62.378 63.200 -0.005 0.000 0.803 364 S HN 0.701 nan 8.310 nan 0.000 0.480 365 S N 1.100 116.802 115.700 0.002 0.000 2.442 365 S HA -0.078 4.392 4.470 0.000 0.000 0.236 365 S C 1.515 176.119 174.600 0.007 0.000 1.007 365 S CA 0.706 58.908 58.200 0.003 0.000 0.965 365 S CB -0.233 62.967 63.200 0.000 0.000 0.773 365 S HN 0.350 nan 8.310 nan 0.000 0.504 366 Q N 0.230 120.035 119.800 0.009 0.000 2.356 366 Q HA 0.379 4.719 4.340 0.000 0.000 0.205 366 Q C 0.267 176.278 176.000 0.018 0.000 0.901 366 Q CA -0.062 55.748 55.803 0.012 0.000 0.938 366 Q CB 0.102 28.845 28.738 0.009 0.000 1.081 366 Q HN 0.511 nan 8.270 nan 0.000 0.517 367 I N 1.940 122.522 120.570 0.020 0.000 2.588 367 I HA 0.027 4.197 4.170 0.000 0.000 0.283 367 I C 0.336 176.477 176.117 0.040 0.000 1.119 367 I CA 0.307 61.626 61.300 0.031 0.000 1.419 367 I CB 0.349 38.368 38.000 0.032 0.000 1.394 367 I HN -0.196 nan 8.210 nan 0.000 0.562 368 K N 7.305 127.739 120.400 0.057 0.000 2.394 368 K HA 0.388 4.708 4.320 0.000 0.000 0.260 368 K C -2.468 174.199 176.600 0.112 0.000 0.967 368 K CA -1.669 54.660 56.287 0.069 0.000 0.855 368 K CB 1.593 34.132 32.500 0.065 0.000 1.101 368 K HN 0.240 nan 8.250 nan 0.000 0.433 369 P HA -0.089 nan 4.420 nan 0.000 0.261 369 P C 0.759 178.250 177.300 0.319 0.000 1.183 369 P CA 1.051 64.259 63.100 0.181 0.000 0.761 369 P CB 0.571 32.284 31.700 0.021 0.000 0.785 370 G N 3.646 112.699 108.800 0.422 0.000 2.234 370 G HA2 -0.390 3.570 3.960 0.000 0.000 0.260 370 G HA3 -0.390 3.570 3.960 0.000 0.000 0.260 370 G C 0.749 175.807 174.900 0.263 0.000 0.987 370 G CA 0.309 45.578 45.100 0.280 0.000 0.625 370 G HN 0.545 nan 8.290 nan 0.000 0.532 371 M N -1.404 118.346 119.600 0.251 0.000 2.797 371 M HA -0.209 4.271 4.480 0.000 0.000 0.171 371 M C 1.510 177.891 176.300 0.134 0.000 0.647 371 M CA 1.583 56.995 55.300 0.186 0.000 0.598 371 M CB -1.977 30.754 32.600 0.219 0.000 2.180 371 M HN 2.500 nan 8.290 nan 0.000 0.429 372 G N 0.000 108.871 108.800 0.118 0.000 5.446 372 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 372 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 372 G CA 0.000 45.147 45.100 0.079 0.000 0.502 372 G HN 0.000 nan 8.290 nan 0.000 0.925