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 1t6m_1_A DATA FIRST_RESID 5 DATA SEQUENCE ASSVNELENW SKWMQPIPDN IPLARISIPG THDSGTFKLQ NPIKQVWGMT DATA SEQUENCE QEYDFRYQMD HGARIFDIDG RLTDDNTIVL HHGPLYLYVT LHEFINEAKQ DATA SEQUENCE FLKDNPSETI IMSLKKEYED MKGAEGSFSS TFEKNYFVDP IFLKTEGNIK DATA SEQUENCE LGDARGKIVL LKRYSGSNES GGYNNFYWPD NETFTTTVNQ NVNVTVQDKY DATA SEQUENCE KVNYDEKVKS IKDTMDETMN NSEDLNHLYI NFTSLSSGGT AWNSPYYYAS DATA SEQUENCE YINPEIANDI KQKNPTRVGW VIQDYINEKW SPLLYQEVIR ANKSLI 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.589 177.584 0.008 0.000 1.274 5 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 5 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 6 S N 0.546 116.253 115.700 0.011 0.000 2.937 6 S HA 0.482 4.950 4.470 -0.003 0.000 0.252 6 S C 0.342 174.957 174.600 0.025 0.000 1.022 6 S CA 0.641 58.852 58.200 0.019 0.000 1.079 6 S CB -0.161 63.049 63.200 0.015 0.000 1.035 6 S HN 1.391 nan 8.310 nan 0.000 0.594 7 S N 0.816 116.530 115.700 0.024 0.000 2.704 7 S HA 0.613 5.081 4.470 -0.003 0.000 0.305 7 S C 1.242 175.864 174.600 0.037 0.000 1.107 7 S CA -0.234 57.981 58.200 0.025 0.000 0.993 7 S CB 1.193 64.401 63.200 0.013 0.000 1.110 7 S HN 0.648 nan 8.310 nan 0.000 0.534 8 V N -0.195 119.742 119.914 0.037 0.000 2.809 8 V HA -0.104 4.014 4.120 -0.003 0.000 0.256 8 V C 2.052 178.171 176.094 0.041 0.000 1.080 8 V CA 1.595 63.925 62.300 0.051 0.000 1.102 8 V CB -1.445 30.406 31.823 0.046 0.000 0.705 8 V HN 0.951 nan 8.190 nan 0.000 0.475 9 N N 1.496 120.205 118.700 0.015 0.000 2.289 9 N HA -0.262 4.476 4.740 -0.003 0.000 0.184 9 N C 1.530 177.025 175.510 -0.025 0.000 1.016 9 N CA 1.992 55.033 53.050 -0.014 0.000 0.872 9 N CB -0.508 37.963 38.487 -0.026 0.000 0.973 9 N HN 0.720 nan 8.380 nan 0.000 0.433 10 E N 0.313 120.519 120.200 0.011 0.000 2.409 10 E HA 0.048 4.396 4.350 -0.003 0.000 0.198 10 E C 1.681 178.331 176.600 0.083 0.000 1.024 10 E CA 0.179 56.594 56.400 0.024 0.000 0.861 10 E CB -0.059 29.666 29.700 0.042 0.000 0.788 10 E HN 0.414 nan 8.360 nan 0.000 0.521 11 L N 1.027 122.323 121.223 0.121 0.000 2.549 11 L HA -0.102 4.236 4.340 -0.003 0.000 0.229 11 L C 1.777 178.704 176.870 0.094 0.000 1.158 11 L CA 0.517 55.504 54.840 0.246 0.000 0.842 11 L CB -0.078 42.130 42.059 0.247 0.000 0.952 11 L HN 0.049 nan 8.230 nan 0.000 0.452 12 E N -0.396 119.657 120.200 -0.244 0.000 2.478 12 E HA -0.100 4.248 4.350 -0.003 0.000 0.194 12 E C 1.421 177.372 176.600 -1.081 0.000 1.045 12 E CA 0.130 56.005 56.400 -0.875 0.000 0.868 12 E CB -0.085 29.307 29.700 -0.513 0.000 0.885 12 E HN 0.545 nan 8.360 nan 0.000 0.505 13 N N 0.237 118.663 118.700 -0.456 0.000 2.037 13 N HA -0.211 4.527 4.740 -0.003 0.000 0.196 13 N C 0.761 176.081 175.510 -0.316 0.000 1.034 13 N CA 1.726 54.602 53.050 -0.289 0.000 0.861 13 N CB -0.019 38.432 38.487 -0.060 0.000 1.039 13 N HN 0.158 nan 8.380 nan 0.000 0.427 14 W N -0.279 121.073 121.300 0.088 0.000 3.194 14 W HA 0.417 5.075 4.660 -0.004 0.000 0.408 14 W C 1.534 178.241 176.519 0.313 0.000 1.072 14 W CA -0.729 56.759 57.345 0.238 0.000 1.953 14 W CB 0.213 29.785 29.460 0.187 0.000 1.091 14 W HN -0.060 nan 8.180 nan 0.000 0.699 15 S N 0.725 116.629 115.700 0.340 0.000 2.515 15 S HA -0.037 4.431 4.470 -0.003 0.000 0.231 15 S C 1.357 176.086 174.600 0.215 0.000 0.987 15 S CA 0.962 59.359 58.200 0.329 0.000 0.936 15 S CB -0.092 63.198 63.200 0.150 0.000 0.766 15 S HN 0.317 nan 8.310 nan 0.000 0.528 16 K N 0.095 120.603 120.400 0.179 0.000 2.609 16 K HA 0.103 4.421 4.320 -0.003 0.000 0.195 16 K C 0.956 177.607 176.600 0.085 0.000 1.144 16 K CA -0.223 56.089 56.287 0.042 0.000 1.084 16 K CB 0.343 32.840 32.500 -0.005 0.000 0.877 16 K HN 0.484 nan 8.250 nan 0.000 0.540 17 W N 0.484 121.884 121.300 0.167 0.000 2.421 17 W HA -0.095 4.564 4.660 -0.003 0.000 0.270 17 W C 0.931 177.528 176.519 0.131 0.000 1.233 17 W CA 0.377 57.828 57.345 0.175 0.000 1.226 17 W CB -0.657 28.991 29.460 0.313 0.000 1.121 17 W HN -0.003 nan 8.180 nan 0.000 0.579 18 M N 1.137 120.489 119.600 -0.414 0.000 2.476 18 M HA -0.158 4.320 4.480 -0.003 0.000 0.262 18 M C 2.547 178.786 176.300 -0.102 0.000 1.079 18 M CA 1.488 56.566 55.300 -0.370 0.000 1.104 18 M CB -0.525 31.729 32.600 -0.576 0.000 1.409 18 M HN 0.096 nan 8.290 nan 0.000 0.467 19 Q N 1.691 121.454 119.800 -0.060 0.000 2.096 19 Q HA -0.178 4.160 4.340 -0.003 0.000 0.208 19 Q C -0.881 175.129 176.000 0.018 0.000 0.993 19 Q CA 1.821 57.611 55.803 -0.022 0.000 0.862 19 Q CB -0.790 27.936 28.738 -0.019 0.000 0.915 19 Q HN 0.311 nan 8.270 nan 0.000 0.416 20 P HA 0.052 nan 4.420 nan 0.000 0.245 20 P C -0.061 177.285 177.300 0.077 0.000 1.212 20 P CA 0.356 63.496 63.100 0.066 0.000 0.774 20 P CB 0.042 31.793 31.700 0.085 0.000 0.999 21 I N 2.256 122.878 120.570 0.087 0.000 2.441 21 I HA 0.210 4.378 4.170 -0.003 0.000 0.287 21 I C -2.140 174.018 176.117 0.068 0.000 1.049 21 I CA -2.862 58.498 61.300 0.099 0.000 1.381 21 I CB 0.271 38.351 38.000 0.134 0.000 1.409 21 I HN -0.212 nan 8.210 nan 0.000 0.523 22 P HA 0.068 nan 4.420 nan 0.000 0.265 22 P C 0.054 177.386 177.300 0.054 0.000 1.193 22 P CA 0.066 63.199 63.100 0.054 0.000 0.765 22 P CB 0.633 32.366 31.700 0.055 0.000 0.823 23 D N 0.756 121.181 120.400 0.042 0.000 2.218 23 D HA -0.135 4.503 4.640 -0.003 0.000 0.204 23 D C 1.096 177.426 176.300 0.051 0.000 0.976 23 D CA 1.182 55.206 54.000 0.040 0.000 0.853 23 D CB -0.300 40.516 40.800 0.027 0.000 0.939 23 D HN 0.385 nan 8.370 nan 0.000 0.481 24 N N 0.368 119.099 118.700 0.052 0.000 2.383 24 N HA -0.009 4.729 4.740 -0.003 0.000 0.192 24 N C -0.167 175.386 175.510 0.072 0.000 1.141 24 N CA 0.129 53.212 53.050 0.056 0.000 0.851 24 N CB 0.658 39.173 38.487 0.046 0.000 0.976 24 N HN 0.177 nan 8.380 nan 0.000 0.465 25 I N 2.772 123.392 120.570 0.083 0.000 2.471 25 I HA 0.166 4.334 4.170 -0.003 0.000 0.286 25 I C -2.068 174.127 176.117 0.130 0.000 1.079 25 I CA -2.443 58.921 61.300 0.105 0.000 1.398 25 I CB 0.110 38.180 38.000 0.117 0.000 1.403 25 I HN -0.311 nan 8.210 nan 0.000 0.530 26 P HA 0.109 nan 4.420 nan 0.000 0.268 26 P C 1.145 178.597 177.300 0.253 0.000 1.205 26 P CA -0.163 63.046 63.100 0.183 0.000 0.771 26 P CB 0.718 32.516 31.700 0.163 0.000 0.858 27 L N 2.402 123.821 121.223 0.327 0.000 2.081 27 L HA -0.290 4.048 4.340 -0.003 0.000 0.212 27 L C 2.342 179.614 176.870 0.669 0.000 1.080 27 L CA 1.963 57.081 54.840 0.465 0.000 0.754 27 L CB -0.956 41.430 42.059 0.546 0.000 0.893 27 L HN 0.455 nan 8.230 nan 0.000 0.433 28 A N 0.182 123.290 122.820 0.480 0.000 1.948 28 A HA -0.289 4.029 4.320 -0.003 0.000 0.220 28 A C 2.351 180.042 177.584 0.178 0.000 1.177 28 A CA 2.118 54.246 52.037 0.151 0.000 0.636 28 A CB -0.494 18.500 19.000 -0.009 0.000 0.815 28 A HN 0.313 nan 8.150 nan 0.000 0.449 29 R N 0.166 120.804 120.500 0.229 0.000 2.115 29 R HA 0.117 4.455 4.340 -0.003 0.000 0.226 29 R C 0.451 176.905 176.300 0.256 0.000 1.100 29 R CA 0.449 56.670 56.100 0.201 0.000 0.980 29 R CB -0.875 29.522 30.300 0.161 0.000 0.875 29 R HN 0.528 nan 8.270 nan 0.000 0.445 30 I N 1.485 122.264 120.570 0.348 0.000 2.692 30 I HA -0.010 4.158 4.170 -0.003 0.000 0.284 30 I C 0.052 176.412 176.117 0.406 0.000 1.159 30 I CA 0.047 61.561 61.300 0.357 0.000 1.423 30 I CB 1.006 39.227 38.000 0.370 0.000 1.380 30 I HN 0.035 nan 8.210 nan 0.000 0.580 31 S N 7.182 123.048 115.700 0.277 0.000 2.499 31 S HA 0.540 5.008 4.470 -0.003 0.000 0.275 31 S C -0.201 174.489 174.600 0.150 0.000 1.257 31 S CA -0.354 57.972 58.200 0.209 0.000 1.050 31 S CB 0.208 63.447 63.200 0.066 0.000 0.937 31 S HN 0.329 nan 8.310 nan 0.000 0.490 32 I N 4.308 124.958 120.570 0.133 0.000 2.512 32 I HA 0.344 4.512 4.170 -0.003 0.000 0.287 32 I C -2.804 173.286 176.117 -0.045 0.000 1.069 32 I CA -2.624 58.702 61.300 0.044 0.000 1.056 32 I CB 2.389 40.262 38.000 -0.212 0.000 1.229 32 I HN 0.310 nan 8.210 nan 0.000 0.429 33 P HA 0.272 nan 4.420 nan 0.000 0.276 33 P C -0.176 177.034 177.300 -0.149 0.000 1.230 33 P CA -0.082 62.962 63.100 -0.092 0.000 0.776 33 P CB 1.060 32.705 31.700 -0.092 0.000 0.888 34 G N 0.837 109.532 108.800 -0.174 0.000 2.569 34 G HA2 0.652 4.610 3.960 -0.003 0.000 0.300 34 G HA3 0.652 4.610 3.960 -0.003 0.000 0.300 34 G C -1.133 173.630 174.900 -0.229 0.000 1.269 34 G CA -0.690 44.243 45.100 -0.279 0.000 0.959 34 G HN 0.482 nan 8.290 nan 0.000 0.478 35 T N -1.837 112.539 114.554 -0.298 0.000 2.797 35 T HA 0.448 4.796 4.350 -0.003 0.000 0.279 35 T C -0.226 174.495 174.700 0.035 0.000 0.991 35 T CA -0.708 61.336 62.100 -0.092 0.000 0.979 35 T CB 1.407 70.242 68.868 -0.054 0.000 0.943 35 T HN 0.628 nan 8.240 nan 0.000 0.444 36 H N 2.759 121.852 119.070 0.039 0.000 2.610 36 H HA 0.096 4.650 4.556 -0.003 0.000 0.336 36 H C -0.320 175.036 175.328 0.047 0.000 1.087 36 H CA 0.245 56.366 56.048 0.120 0.000 1.405 36 H CB 0.404 30.299 29.762 0.223 0.000 1.460 36 H HN 0.800 nan 8.280 nan 0.000 0.538 37 D N 3.747 123.812 120.400 -0.559 0.000 2.740 37 D HA -0.161 4.477 4.640 -0.003 0.000 0.231 37 D C 1.047 177.236 176.300 -0.185 0.000 1.194 37 D CA 1.068 54.771 54.000 -0.496 0.000 0.673 37 D CB -0.843 39.464 40.800 -0.822 0.000 0.995 37 D HN 0.575 nan 8.370 nan 0.000 0.411 38 S N -0.584 115.129 115.700 0.022 0.000 2.402 38 S HA -0.147 4.321 4.470 -0.003 0.000 0.233 38 S C 2.072 176.876 174.600 0.339 0.000 1.030 38 S CA 1.179 59.548 58.200 0.281 0.000 1.003 38 S CB 0.111 63.650 63.200 0.564 0.000 0.813 38 S HN 0.618 nan 8.310 nan 0.000 0.477 39 G N 1.291 110.209 108.800 0.197 0.000 2.920 39 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.208 39 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.208 39 G C 1.210 175.855 174.900 -0.424 0.000 1.159 39 G CA 0.884 45.975 45.100 -0.015 0.000 0.784 39 G HN 0.619 nan 8.290 nan 0.000 0.535 40 T N -0.850 113.559 114.554 -0.242 0.000 3.215 40 T HA 0.040 4.388 4.350 -0.003 0.000 0.254 40 T C 1.808 176.367 174.700 -0.234 0.000 1.149 40 T CA 0.291 62.249 62.100 -0.237 0.000 1.042 40 T CB -0.665 68.133 68.868 -0.117 0.000 0.966 40 T HN 0.386 nan 8.240 nan 0.000 0.534 41 F N 0.785 120.625 119.950 -0.182 0.000 2.604 41 F HA 0.426 4.951 4.527 -0.004 0.000 0.298 41 F C 1.830 177.538 175.800 -0.153 0.000 1.131 41 F CA -0.284 57.606 58.000 -0.184 0.000 1.457 41 F CB -0.440 38.420 39.000 -0.233 0.000 1.095 41 F HN 0.078 nan 8.300 nan 0.000 0.574 42 K N 0.279 120.455 120.400 -0.374 0.000 2.379 42 K HA 0.132 4.449 4.320 -0.003 0.000 0.194 42 K C 0.080 176.598 176.600 -0.136 0.000 1.031 42 K CA -0.274 55.887 56.287 -0.209 0.000 1.037 42 K CB 0.080 32.408 32.500 -0.287 0.000 0.824 42 K HN 0.121 nan 8.250 nan 0.000 0.516 43 L N 2.084 123.244 121.223 -0.104 0.000 2.513 43 L HA -0.087 4.251 4.340 -0.003 0.000 0.272 43 L C 1.271 178.110 176.870 -0.051 0.000 1.187 43 L CA 1.011 55.822 54.840 -0.047 0.000 0.895 43 L CB 0.633 42.687 42.059 -0.008 0.000 1.147 43 L HN 0.128 nan 8.230 nan 0.000 0.483 44 Q N 1.549 121.312 119.800 -0.061 0.000 2.511 44 Q HA 0.106 4.444 4.340 -0.003 0.000 0.236 44 Q C 0.385 176.362 176.000 -0.039 0.000 0.893 44 Q CA 0.063 55.827 55.803 -0.066 0.000 0.947 44 Q CB 0.004 28.684 28.738 -0.097 0.000 1.110 44 Q HN 0.643 nan 8.270 nan 0.000 0.591 45 N N 3.111 121.799 118.700 -0.019 0.000 2.447 45 N HA -0.013 4.725 4.740 -0.003 0.000 0.263 45 N C -1.953 173.568 175.510 0.018 0.000 1.226 45 N CA -0.896 52.155 53.050 0.002 0.000 0.906 45 N CB 1.184 39.683 38.487 0.021 0.000 1.060 45 N HN -0.169 nan 8.380 nan 0.000 0.468 46 P HA -0.103 nan 4.420 nan 0.000 0.217 46 P C 0.974 178.300 177.300 0.044 0.000 1.150 46 P CA 0.932 64.037 63.100 0.009 0.000 0.832 46 P CB 0.191 31.890 31.700 -0.003 0.000 0.787 47 I N -0.175 120.441 120.570 0.077 0.000 2.179 47 I HA -0.232 3.936 4.170 -0.003 0.000 0.242 47 I C 2.193 178.446 176.117 0.226 0.000 1.088 47 I CA 1.732 63.125 61.300 0.155 0.000 1.357 47 I CB -1.021 37.076 38.000 0.162 0.000 1.051 47 I HN -0.129 nan 8.210 nan 0.000 0.409 48 K N 0.086 120.578 120.400 0.154 0.000 2.097 48 K HA -0.197 4.121 4.320 -0.003 0.000 0.206 48 K C 2.175 178.867 176.600 0.154 0.000 1.049 48 K CA 1.348 57.725 56.287 0.151 0.000 0.933 48 K CB -0.247 32.304 32.500 0.085 0.000 0.717 48 K HN 0.448 nan 8.250 nan 0.000 0.442 49 Q N 0.360 120.223 119.800 0.106 0.000 2.084 49 Q HA -0.127 4.211 4.340 -0.003 0.000 0.202 49 Q C 2.226 178.298 176.000 0.120 0.000 0.978 49 Q CA 1.171 57.036 55.803 0.102 0.000 0.844 49 Q CB -0.123 28.642 28.738 0.045 0.000 0.898 49 Q HN 0.081 nan 8.270 nan 0.000 0.426 50 V N -0.334 119.618 119.914 0.064 0.000 2.287 50 V HA -0.260 3.858 4.120 -0.003 0.000 0.248 50 V C 1.521 177.572 176.094 -0.071 0.000 1.053 50 V CA 1.926 64.202 62.300 -0.040 0.000 1.027 50 V CB -0.406 31.334 31.823 -0.137 0.000 0.646 50 V HN 0.486 nan 8.190 nan 0.000 0.447 51 W N -0.661 120.678 121.300 0.064 0.000 2.523 51 W HA 0.190 4.848 4.660 -0.004 0.000 0.278 51 W C 2.138 178.670 176.519 0.022 0.000 1.236 51 W CA 0.896 58.266 57.345 0.041 0.000 1.306 51 W CB -0.125 29.331 29.460 -0.007 0.000 1.101 51 W HN 0.302 nan 8.180 nan 0.000 0.577 52 G N -1.864 107.092 108.800 0.260 0.000 3.215 52 G HA2 0.152 4.110 3.960 -0.003 0.000 0.236 52 G HA3 0.152 4.110 3.960 -0.003 0.000 0.236 52 G C -0.006 175.110 174.900 0.360 0.000 1.029 52 G CA -0.424 44.797 45.100 0.201 0.000 0.909 52 G HN -0.069 nan 8.290 nan 0.000 0.543 53 M N 2.596 122.351 119.600 0.258 0.000 2.180 53 M HA 0.369 4.847 4.480 -0.003 0.000 0.358 53 M C 1.275 177.683 176.300 0.180 0.000 1.233 53 M CA 0.249 55.666 55.300 0.196 0.000 1.114 53 M CB 1.447 34.163 32.600 0.193 0.000 1.594 53 M HN 0.085 nan 8.290 nan 0.000 0.467 54 T N 0.415 114.913 114.554 -0.093 0.000 3.016 54 T HA 0.347 4.695 4.350 -0.003 0.000 0.271 54 T C 0.144 174.279 174.700 -0.943 0.000 0.968 54 T CA -0.316 61.585 62.100 -0.331 0.000 0.891 54 T CB 0.508 69.332 68.868 -0.073 0.000 1.149 54 T HN 0.629 nan 8.240 nan 0.000 0.524 55 Q N 0.721 120.094 119.800 -0.711 0.000 2.462 55 Q HA 0.413 4.751 4.340 -0.003 0.000 0.285 55 Q C -0.347 175.576 176.000 -0.128 0.000 1.035 55 Q CA -0.417 55.136 55.803 -0.417 0.000 0.799 55 Q CB 2.380 31.084 28.738 -0.057 0.000 1.452 55 Q HN 0.625 nan 8.270 nan 0.000 0.404 56 E N -0.940 119.243 120.200 -0.028 0.000 2.639 56 E HA 0.191 4.539 4.350 -0.003 0.000 0.225 56 E C -0.629 175.651 176.600 -0.533 0.000 0.921 56 E CA 0.046 56.344 56.400 -0.171 0.000 1.184 56 E CB 0.635 30.232 29.700 -0.172 0.000 1.160 56 E HN 0.385 nan 8.360 nan 0.000 0.547 57 Y N 2.351 122.485 120.300 -0.276 0.000 2.562 57 Y HA 0.281 4.829 4.550 -0.004 0.000 0.343 57 Y C 0.233 175.654 175.900 -0.799 0.000 1.025 57 Y CA -1.418 56.349 58.100 -0.556 0.000 1.082 57 Y CB 1.061 38.872 38.460 -1.081 0.000 1.264 57 Y HN -0.009 nan 8.280 nan 0.000 0.478 58 D N -0.345 119.548 120.400 -0.844 0.000 2.393 58 D HA -0.018 4.620 4.640 -0.003 0.000 0.246 58 D C 0.539 176.399 176.300 -0.733 0.000 1.275 58 D CA -0.051 52.955 54.000 -1.657 0.000 0.979 58 D CB 0.383 40.646 40.800 -0.894 0.000 1.101 58 D HN 0.335 nan 8.370 nan 0.000 0.505 59 F N -1.216 118.495 119.950 -0.398 0.000 2.134 59 F HA -0.010 4.515 4.527 -0.003 0.000 0.299 59 F C 2.542 178.309 175.800 -0.055 0.000 1.097 59 F CA 1.018 58.987 58.000 -0.052 0.000 1.264 59 F CB -0.743 38.264 39.000 0.011 0.000 1.001 59 F HN 0.266 nan 8.300 nan 0.000 0.479 60 R N -0.342 120.234 120.500 0.127 0.000 2.092 60 R HA -0.202 4.136 4.340 -0.003 0.000 0.231 60 R C 2.142 178.517 176.300 0.125 0.000 1.119 60 R CA 1.310 57.463 56.100 0.087 0.000 0.970 60 R CB -1.420 28.939 30.300 0.098 0.000 0.864 60 R HN 0.354 nan 8.270 nan 0.000 0.440 61 Y N 1.171 121.474 120.300 0.005 0.000 2.128 61 Y HA -0.265 4.283 4.550 -0.004 0.000 0.284 61 Y C 1.915 177.868 175.900 0.090 0.000 1.154 61 Y CA 2.291 60.410 58.100 0.032 0.000 1.149 61 Y CB -0.247 38.139 38.460 -0.125 0.000 0.976 61 Y HN 0.227 nan 8.280 nan 0.000 0.505 62 Q N -0.413 119.556 119.800 0.282 0.000 2.061 62 Q HA -0.240 4.098 4.340 -0.003 0.000 0.204 62 Q C 2.342 178.426 176.000 0.140 0.000 0.984 62 Q CA 2.264 58.204 55.803 0.229 0.000 0.846 62 Q CB -0.289 28.704 28.738 0.425 0.000 0.902 62 Q HN 0.559 nan 8.270 nan 0.000 0.421 63 M N 0.495 120.161 119.600 0.109 0.000 2.159 63 M HA -0.170 4.308 4.480 -0.003 0.000 0.263 63 M C 1.192 177.425 176.300 -0.111 0.000 1.063 63 M CA 1.123 56.297 55.300 -0.209 0.000 1.110 63 M CB -0.094 31.966 32.600 -0.900 0.000 1.374 63 M HN 0.064 nan 8.290 nan 0.000 0.411 64 D N -0.904 119.504 120.400 0.013 0.000 2.347 64 D HA -0.060 4.578 4.640 -0.003 0.000 0.215 64 D C 1.220 177.454 176.300 -0.110 0.000 0.976 64 D CA 0.979 55.017 54.000 0.063 0.000 0.884 64 D CB -0.129 40.680 40.800 0.015 0.000 0.915 64 D HN 0.496 nan 8.370 nan 0.000 0.526 65 H N -0.920 118.043 119.070 -0.179 0.000 2.505 65 H HA 0.283 4.837 4.556 -0.004 0.000 0.289 65 H C 1.285 176.490 175.328 -0.205 0.000 1.052 65 H CA 0.472 56.379 56.048 -0.236 0.000 1.156 65 H CB 0.940 30.320 29.762 -0.636 0.000 1.507 65 H HN 0.158 nan 8.280 nan 0.000 0.548 66 G N 0.922 109.799 108.800 0.128 0.000 2.175 66 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.244 66 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.244 66 G C 0.581 175.630 174.900 0.249 0.000 0.982 66 G CA 0.003 45.267 45.100 0.274 0.000 0.641 66 G HN 0.605 nan 8.290 nan 0.000 0.527 67 A N 0.165 123.007 122.820 0.036 0.000 2.488 67 A HA 0.669 4.987 4.320 -0.003 0.000 0.249 67 A C 1.315 178.904 177.584 0.008 0.000 1.083 67 A CA 0.566 52.547 52.037 -0.093 0.000 0.768 67 A CB 0.264 19.079 19.000 -0.308 0.000 1.017 67 A HN 0.308 nan 8.150 nan 0.000 0.496 68 R N 1.437 121.915 120.500 -0.037 0.000 2.487 68 R HA 0.300 4.638 4.340 -0.003 0.000 0.272 68 R C -0.571 175.722 176.300 -0.012 0.000 0.928 68 R CA 0.349 56.504 56.100 0.092 0.000 1.077 68 R CB 0.126 30.478 30.300 0.086 0.000 1.265 68 R HN 0.735 nan 8.270 nan 0.000 0.537 69 I N 0.835 121.191 120.570 -0.355 0.000 2.465 69 I HA 0.397 4.565 4.170 -0.003 0.000 0.291 69 I C -0.988 174.780 176.117 -0.581 0.000 1.014 69 I CA -0.773 60.364 61.300 -0.272 0.000 1.093 69 I CB 1.642 39.487 38.000 -0.258 0.000 1.267 69 I HN -0.264 nan 8.210 nan 0.000 0.431 70 F N 3.173 123.139 119.950 0.028 0.000 2.539 70 F HA 0.277 4.802 4.527 -0.002 0.000 0.318 70 F C -0.091 175.654 175.800 -0.092 0.000 1.135 70 F CA -0.832 57.147 58.000 -0.036 0.000 0.915 70 F CB 1.575 40.498 39.000 -0.129 0.000 1.176 70 F HN 0.332 nan 8.300 nan 0.000 0.440 71 D N 4.127 124.566 120.400 0.064 0.000 2.441 71 D HA 0.359 4.997 4.640 -0.003 0.000 0.221 71 D C -0.826 175.439 176.300 -0.057 0.000 1.156 71 D CA -0.118 53.900 54.000 0.031 0.000 0.896 71 D CB 0.260 41.102 40.800 0.069 0.000 1.028 71 D HN 0.206 nan 8.370 nan 0.000 0.509 72 I N 3.463 123.964 120.570 -0.115 0.000 2.321 72 I HA 0.277 4.445 4.170 -0.003 0.000 0.291 72 I C -0.108 175.948 176.117 -0.102 0.000 0.998 72 I CA -0.589 60.614 61.300 -0.162 0.000 1.227 72 I CB 1.485 39.297 38.000 -0.314 0.000 1.368 72 I HN 0.113 nan 8.210 nan 0.000 0.466 73 D N 5.221 125.576 120.400 -0.075 0.000 2.502 73 D HA 0.661 5.299 4.640 -0.003 0.000 0.249 73 D C 0.058 176.378 176.300 0.034 0.000 1.092 73 D CA -0.221 53.750 54.000 -0.048 0.000 0.839 73 D CB 2.268 43.026 40.800 -0.070 0.000 1.264 73 D HN 0.689 nan 8.370 nan 0.000 0.511 74 G N 0.599 109.452 108.800 0.088 0.000 2.714 74 G HA2 0.689 4.647 3.960 -0.003 0.000 0.292 74 G HA3 0.689 4.647 3.960 -0.003 0.000 0.292 74 G C -0.991 174.047 174.900 0.230 0.000 1.308 74 G CA -0.772 44.455 45.100 0.212 0.000 0.964 74 G HN 0.298 nan 8.290 nan 0.000 0.484 75 R N 0.634 121.284 120.500 0.250 0.000 2.564 75 R HA 0.326 4.664 4.340 -0.003 0.000 0.284 75 R C -1.203 175.220 176.300 0.205 0.000 1.031 75 R CA -0.762 55.423 56.100 0.141 0.000 0.904 75 R CB 1.854 32.034 30.300 -0.200 0.000 1.199 75 R HN 0.475 nan 8.270 nan 0.000 0.443 76 L N 5.088 126.468 121.223 0.261 0.000 2.410 76 L HA 0.168 4.506 4.340 -0.003 0.000 0.273 76 L C 0.285 177.204 176.870 0.083 0.000 1.144 76 L CA 0.600 55.532 54.840 0.153 0.000 0.863 76 L CB 1.074 43.240 42.059 0.177 0.000 1.140 76 L HN 0.882 nan 8.230 nan 0.000 0.463 77 T N 0.191 114.783 114.554 0.063 0.000 2.910 77 T HA 0.157 4.505 4.350 -0.003 0.000 0.279 77 T C 1.238 175.953 174.700 0.025 0.000 0.989 77 T CA -0.208 61.913 62.100 0.036 0.000 0.968 77 T CB 1.102 69.987 68.868 0.028 0.000 1.135 77 T HN 0.712 nan 8.240 nan 0.000 0.562 78 D N 0.212 120.618 120.400 0.011 0.000 2.172 78 D HA -0.202 4.436 4.640 -0.003 0.000 0.196 78 D C 0.615 176.921 176.300 0.010 0.000 0.999 78 D CA 1.443 55.447 54.000 0.006 0.000 0.856 78 D CB -0.388 40.410 40.800 -0.002 0.000 0.934 78 D HN 0.708 nan 8.370 nan 0.000 0.453 79 D N 0.228 120.637 120.400 0.015 0.000 2.358 79 D HA 0.005 4.643 4.640 -0.003 0.000 0.224 79 D C 0.030 176.341 176.300 0.019 0.000 1.123 79 D CA -0.329 53.679 54.000 0.014 0.000 0.833 79 D CB -0.365 40.445 40.800 0.018 0.000 0.946 79 D HN 0.096 nan 8.370 nan 0.000 0.505 80 N N 1.247 119.962 118.700 0.024 0.000 2.727 80 N HA -0.158 4.580 4.740 -0.003 0.000 0.249 80 N C -0.811 174.734 175.510 0.059 0.000 1.048 80 N CA 1.144 54.212 53.050 0.029 0.000 0.714 80 N CB -1.036 37.455 38.487 0.005 0.000 0.959 80 N HN 0.385 nan 8.380 nan 0.000 0.544 81 T N -2.581 112.027 114.554 0.090 0.000 2.930 81 T HA 0.742 5.090 4.350 -0.003 0.000 0.290 81 T C 0.200 174.986 174.700 0.143 0.000 1.052 81 T CA -0.938 61.266 62.100 0.174 0.000 1.017 81 T CB 1.769 70.734 68.868 0.162 0.000 1.137 81 T HN 0.145 nan 8.240 nan 0.000 0.511 82 I N 2.299 122.955 120.570 0.143 0.000 2.362 82 I HA 0.518 4.686 4.170 -0.003 0.000 0.289 82 I C -0.091 176.086 176.117 0.099 0.000 0.994 82 I CA -1.144 60.164 61.300 0.014 0.000 1.158 82 I CB 1.727 39.559 38.000 -0.280 0.000 1.315 82 I HN 0.685 nan 8.210 nan 0.000 0.451 83 V N 5.093 125.112 119.914 0.176 0.000 2.815 83 V HA 0.605 4.723 4.120 -0.003 0.000 0.314 83 V C -0.357 175.910 176.094 0.288 0.000 1.064 83 V CA -0.962 61.498 62.300 0.266 0.000 0.952 83 V CB 1.954 34.003 31.823 0.377 0.000 1.020 83 V HN 0.470 nan 8.190 nan 0.000 0.439 84 L N 3.280 124.636 121.223 0.222 0.000 2.334 84 L HA 0.628 4.966 4.340 -0.003 0.000 0.277 84 L C -0.023 176.925 176.870 0.130 0.000 1.075 84 L CA -0.315 54.609 54.840 0.141 0.000 0.804 84 L CB 0.657 42.748 42.059 0.053 0.000 1.174 84 L HN 0.746 nan 8.230 nan 0.000 0.438 85 H N 0.958 120.031 119.070 0.004 0.000 2.821 85 H HA 0.308 4.861 4.556 -0.004 0.000 0.373 85 H C -1.249 174.088 175.328 0.016 0.000 1.165 85 H CA -0.717 55.331 56.048 -0.000 0.000 1.154 85 H CB 2.810 32.582 29.762 0.016 0.000 1.765 85 H HN 0.468 nan 8.280 nan 0.000 0.549 86 H N 1.328 120.377 119.070 -0.036 0.000 2.725 86 H HA 0.249 4.803 4.556 -0.003 0.000 0.283 86 H C 0.876 176.200 175.328 -0.006 0.000 1.110 86 H CA 0.406 56.437 56.048 -0.029 0.000 1.289 86 H CB -0.012 29.719 29.762 -0.052 0.000 1.400 86 H HN 1.106 nan 8.280 nan 0.000 0.493 87 G N 6.277 115.190 108.800 0.188 0.000 2.651 87 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.315 87 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.315 87 G C -1.238 173.653 174.900 -0.014 0.000 1.258 87 G CA 0.269 45.418 45.100 0.083 0.000 1.002 87 G HN 0.574 nan 8.290 nan 0.000 0.551 88 P HA 0.144 nan 4.420 nan 0.000 0.233 88 P C 0.853 178.019 177.300 -0.224 0.000 1.167 88 P CA 0.569 63.395 63.100 -0.458 0.000 0.770 88 P CB 0.011 31.534 31.700 -0.295 0.000 0.837 89 L N 0.690 121.821 121.223 -0.152 0.000 2.369 89 L HA 0.166 4.504 4.340 -0.003 0.000 0.279 89 L C 0.691 177.297 176.870 -0.439 0.000 1.108 89 L CA -0.965 53.760 54.840 -0.191 0.000 0.852 89 L CB -0.304 41.692 42.059 -0.105 0.000 1.169 89 L HN -0.053 nan 8.230 nan 0.000 0.452 90 Y N 4.856 124.731 120.300 -0.708 0.000 2.526 90 Y HA 0.254 4.801 4.550 -0.004 0.000 0.330 90 Y C -0.150 175.356 175.900 -0.657 0.000 1.156 90 Y CA -0.195 57.320 58.100 -0.974 0.000 1.419 90 Y CB 0.426 38.445 38.460 -0.735 0.000 1.250 90 Y HN 0.366 nan 8.280 nan 0.000 0.540 91 L N 5.520 126.108 121.223 -1.058 0.000 2.440 91 L HA 0.255 4.593 4.340 -0.003 0.000 0.262 91 L C -0.544 175.560 176.870 -1.278 0.000 1.072 91 L CA -1.055 53.317 54.840 -0.780 0.000 0.798 91 L CB 0.730 42.514 42.059 -0.458 0.000 1.307 91 L HN 0.591 nan 8.230 nan 0.000 0.475 92 Y N 0.397 120.265 120.300 -0.719 0.000 2.839 92 Y HA 0.393 4.941 4.550 -0.004 0.000 0.361 92 Y C -0.555 175.133 175.900 -0.354 0.000 1.008 92 Y CA -0.373 57.335 58.100 -0.653 0.000 1.534 92 Y CB 0.630 38.881 38.460 -0.349 0.000 1.395 92 Y HN 0.056 nan 8.280 nan 0.000 0.534 93 V N -0.494 119.247 119.914 -0.287 0.000 2.971 93 V HA 0.502 4.620 4.120 -0.003 0.000 0.309 93 V C -0.096 176.062 176.094 0.106 0.000 1.130 93 V CA -1.063 61.228 62.300 -0.015 0.000 0.964 93 V CB 2.214 34.024 31.823 -0.023 0.000 1.029 93 V HN 0.296 nan 8.190 nan 0.000 0.427 94 T N 0.243 114.925 114.554 0.213 0.000 2.950 94 T HA 0.563 4.911 4.350 -0.003 0.000 0.288 94 T C 0.978 175.824 174.700 0.243 0.000 1.035 94 T CA -0.615 61.628 62.100 0.238 0.000 1.028 94 T CB 1.675 70.707 68.868 0.274 0.000 1.109 94 T HN 0.488 nan 8.240 nan 0.000 0.514 95 L N 0.207 121.539 121.223 0.182 0.000 2.012 95 L HA -0.124 4.214 4.340 -0.003 0.000 0.210 95 L C 2.678 179.730 176.870 0.302 0.000 1.073 95 L CA 2.129 57.047 54.840 0.131 0.000 0.748 95 L CB -0.701 41.243 42.059 -0.192 0.000 0.891 95 L HN 0.933 nan 8.230 nan 0.000 0.431 96 H N 0.491 119.742 119.070 0.302 0.000 2.353 96 H HA -0.221 4.332 4.556 -0.004 0.000 0.298 96 H C 2.112 177.566 175.328 0.209 0.000 1.103 96 H CA 2.219 58.464 56.048 0.329 0.000 1.293 96 H CB 0.024 29.977 29.762 0.319 0.000 1.372 96 H HN 0.426 nan 8.280 nan 0.000 0.501 97 E N -1.096 119.210 120.200 0.177 0.000 2.077 97 E HA -0.179 4.169 4.350 -0.003 0.000 0.193 97 E C 2.018 178.667 176.600 0.082 0.000 0.989 97 E CA 1.084 57.553 56.400 0.115 0.000 0.800 97 E CB -0.325 29.522 29.700 0.245 0.000 0.746 97 E HN 0.456 nan 8.360 nan 0.000 0.452 98 F N 1.719 121.638 119.950 -0.051 0.000 2.102 98 F HA -0.214 4.312 4.527 -0.003 0.000 0.298 98 F C 2.025 177.651 175.800 -0.290 0.000 1.105 98 F CA 1.133 58.867 58.000 -0.443 0.000 1.239 98 F CB -0.067 38.537 39.000 -0.660 0.000 0.991 98 F HN -0.081 nan 8.300 nan 0.000 0.474 99 I N 0.964 121.448 120.570 -0.143 0.000 2.208 99 I HA -0.309 3.859 4.170 -0.003 0.000 0.245 99 I C 2.012 177.963 176.117 -0.277 0.000 1.097 99 I CA 1.319 62.520 61.300 -0.166 0.000 1.363 99 I CB -1.627 36.511 38.000 0.229 0.000 1.051 99 I HN 0.239 nan 8.210 nan 0.000 0.413 100 N N 0.763 119.327 118.700 -0.226 0.000 2.188 100 N HA -0.159 4.579 4.740 -0.003 0.000 0.184 100 N C 1.735 177.120 175.510 -0.208 0.000 1.018 100 N CA 0.912 53.832 53.050 -0.218 0.000 0.858 100 N CB -0.205 38.123 38.487 -0.266 0.000 0.989 100 N HN 0.361 nan 8.380 nan 0.000 0.426 101 E N 0.969 121.022 120.200 -0.246 0.000 2.058 101 E HA -0.136 4.212 4.350 -0.003 0.000 0.194 101 E C 1.884 178.291 176.600 -0.321 0.000 0.997 101 E CA 1.077 57.340 56.400 -0.228 0.000 0.801 101 E CB -0.275 29.303 29.700 -0.203 0.000 0.746 101 E HN 0.337 nan 8.360 nan 0.000 0.450 102 A N 1.750 124.201 122.820 -0.615 0.000 1.883 102 A HA -0.231 4.087 4.320 -0.003 0.000 0.217 102 A C 2.104 179.549 177.584 -0.231 0.000 1.186 102 A CA 1.781 53.494 52.037 -0.541 0.000 0.624 102 A CB -0.424 18.084 19.000 -0.819 0.000 0.822 102 A HN 0.124 nan 8.150 nan 0.000 0.444 103 K N -0.822 119.442 120.400 -0.228 0.000 2.044 103 K HA -0.201 4.117 4.320 -0.003 0.000 0.210 103 K C 2.344 178.890 176.600 -0.090 0.000 1.049 103 K CA 1.628 57.831 56.287 -0.142 0.000 0.927 103 K CB -0.190 32.234 32.500 -0.126 0.000 0.713 103 K HN 0.440 nan 8.250 nan 0.000 0.443 104 Q N -0.062 119.693 119.800 -0.076 0.000 2.079 104 Q HA -0.144 4.194 4.340 -0.003 0.000 0.200 104 Q C 1.992 177.982 176.000 -0.018 0.000 0.974 104 Q CA 1.268 57.045 55.803 -0.043 0.000 0.840 104 Q CB -0.442 28.279 28.738 -0.028 0.000 0.898 104 Q HN 0.318 nan 8.270 nan 0.000 0.430 105 F N 1.117 120.992 119.950 -0.125 0.000 2.134 105 F HA -0.174 4.351 4.527 -0.004 0.000 0.299 105 F C 1.957 177.701 175.800 -0.094 0.000 1.097 105 F CA 1.111 59.051 58.000 -0.100 0.000 1.264 105 F CB -0.157 38.776 39.000 -0.112 0.000 1.001 105 F HN -0.022 nan 8.300 nan 0.000 0.479 106 L N 0.141 121.331 121.223 -0.055 0.000 2.156 106 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 106 L C 2.604 179.370 176.870 -0.173 0.000 1.095 106 L CA 1.222 55.984 54.840 -0.130 0.000 0.770 106 L CB -0.719 41.310 42.059 -0.049 0.000 0.914 106 L HN 0.085 nan 8.230 nan 0.000 0.439 107 K N 0.238 120.555 120.400 -0.139 0.000 2.026 107 K HA -0.206 4.112 4.320 -0.003 0.000 0.208 107 K C 1.476 177.980 176.600 -0.159 0.000 1.048 107 K CA 1.779 57.991 56.287 -0.125 0.000 0.929 107 K CB -0.013 32.433 32.500 -0.091 0.000 0.713 107 K HN 0.252 nan 8.250 nan 0.000 0.439 108 D N 0.513 120.790 120.400 -0.206 0.000 2.224 108 D HA -0.053 4.585 4.640 -0.003 0.000 0.205 108 D C 0.122 176.240 176.300 -0.304 0.000 0.965 108 D CA 0.839 54.703 54.000 -0.226 0.000 0.852 108 D CB 0.080 40.748 40.800 -0.219 0.000 0.947 108 D HN 0.181 nan 8.370 nan 0.000 0.494 109 N N 0.540 118.971 118.700 -0.448 0.000 2.790 109 N HA 0.139 4.877 4.740 -0.003 0.000 0.256 109 N C -2.298 173.024 175.510 -0.314 0.000 1.409 109 N CA -0.909 51.871 53.050 -0.450 0.000 0.799 109 N CB 2.126 40.141 38.487 -0.786 0.000 1.170 109 N HN 0.002 nan 8.380 nan 0.000 0.507 110 P HA -0.020 nan 4.420 nan 0.000 0.242 110 P C 1.272 178.505 177.300 -0.112 0.000 1.197 110 P CA 0.675 63.692 63.100 -0.139 0.000 0.765 110 P CB 0.216 31.852 31.700 -0.106 0.000 0.936 111 S N -2.350 113.276 115.700 -0.123 0.000 2.489 111 S HA 0.013 4.481 4.470 -0.003 0.000 0.228 111 S C 0.926 175.457 174.600 -0.115 0.000 0.995 111 S CA 0.180 58.320 58.200 -0.101 0.000 0.934 111 S CB -0.524 62.619 63.200 -0.094 0.000 0.771 111 S HN 0.023 nan 8.310 nan 0.000 0.522 112 E N 1.206 121.331 120.200 -0.124 0.000 2.280 112 E HA 0.535 4.883 4.350 -0.003 0.000 0.261 112 E C -0.398 176.177 176.600 -0.042 0.000 1.088 112 E CA -0.191 56.149 56.400 -0.101 0.000 0.915 112 E CB 1.115 30.826 29.700 0.018 0.000 1.141 112 E HN 0.175 nan 8.360 nan 0.000 0.433 113 T N 0.177 114.714 114.554 -0.029 0.000 2.906 113 T HA 0.556 4.904 4.350 -0.003 0.000 0.295 113 T C -1.076 173.667 174.700 0.071 0.000 1.075 113 T CA -0.710 61.402 62.100 0.021 0.000 1.005 113 T CB 0.655 69.534 68.868 0.018 0.000 1.136 113 T HN 0.156 nan 8.240 nan 0.000 0.498 114 I N 4.281 124.913 120.570 0.103 0.000 2.406 114 I HA 0.460 4.628 4.170 -0.003 0.000 0.290 114 I C -0.276 175.971 176.117 0.218 0.000 0.999 114 I CA -0.839 60.567 61.300 0.176 0.000 1.124 114 I CB 1.519 39.585 38.000 0.111 0.000 1.289 114 I HN 0.647 nan 8.210 nan 0.000 0.441 115 I N 6.629 127.344 120.570 0.242 0.000 2.336 115 I HA 0.410 4.578 4.170 -0.003 0.000 0.292 115 I C 0.031 176.348 176.117 0.334 0.000 0.991 115 I CA -0.294 61.150 61.300 0.240 0.000 1.227 115 I CB 1.536 39.566 38.000 0.050 0.000 1.366 115 I HN 0.451 nan 8.210 nan 0.000 0.466 116 M N 6.829 126.645 119.600 0.360 0.000 2.134 116 M HA 0.358 4.836 4.480 -0.003 0.000 0.310 116 M C -0.339 176.100 176.300 0.232 0.000 0.966 116 M CA -0.497 54.985 55.300 0.302 0.000 0.922 116 M CB 1.455 34.288 32.600 0.389 0.000 1.537 116 M HN 0.673 nan 8.290 nan 0.000 0.424 117 S N 4.915 120.708 115.700 0.156 0.000 2.545 117 S HA 0.553 5.021 4.470 -0.003 0.000 0.275 117 S C -0.803 173.805 174.600 0.014 0.000 1.299 117 S CA -0.772 57.498 58.200 0.116 0.000 1.048 117 S CB 1.289 64.565 63.200 0.127 0.000 0.938 117 S HN 0.731 nan 8.310 nan 0.000 0.496 118 L N 2.714 123.936 121.223 -0.001 0.000 2.333 118 L HA 0.657 4.995 4.340 -0.003 0.000 0.280 118 L C -0.457 176.427 176.870 0.024 0.000 1.004 118 L CA -0.232 54.573 54.840 -0.059 0.000 0.820 118 L CB 1.552 43.434 42.059 -0.296 0.000 1.247 118 L HN 0.929 nan 8.230 nan 0.000 0.416 119 K N 3.707 124.080 120.400 -0.045 0.000 2.375 119 K HA 0.399 4.717 4.320 -0.003 0.000 0.249 119 K C -1.123 175.293 176.600 -0.307 0.000 0.942 119 K CA -0.932 55.269 56.287 -0.144 0.000 0.806 119 K CB 1.793 34.169 32.500 -0.207 0.000 1.227 119 K HN 0.598 nan 8.250 nan 0.000 0.430 120 K N 2.600 122.640 120.400 -0.601 0.000 2.316 120 K HA 0.003 4.321 4.320 -0.003 0.000 0.289 120 K C 0.284 176.619 176.600 -0.442 0.000 1.070 120 K CA 0.137 55.855 56.287 -0.948 0.000 0.928 120 K CB 1.032 32.864 32.500 -1.114 0.000 1.039 120 K HN 0.517 nan 8.250 nan 0.000 0.480 121 E N 3.690 123.716 120.200 -0.290 0.000 2.251 121 E HA 0.049 4.397 4.350 -0.003 0.000 0.194 121 E C -1.137 175.466 176.600 0.004 0.000 0.964 121 E CA 0.696 57.034 56.400 -0.103 0.000 0.868 121 E CB 0.208 29.907 29.700 -0.002 0.000 0.828 121 E HN 0.578 nan 8.360 nan 0.000 0.481 122 Y N -0.382 119.771 120.300 -0.244 0.000 2.581 122 Y HA 0.345 4.893 4.550 -0.004 0.000 0.337 122 Y C -1.058 174.713 175.900 -0.215 0.000 1.108 122 Y CA -1.496 56.470 58.100 -0.224 0.000 1.033 122 Y CB 1.441 39.717 38.460 -0.307 0.000 1.318 122 Y HN -0.214 nan 8.280 nan 0.000 0.459 123 E N 2.307 122.168 120.200 -0.564 0.000 2.437 123 E HA 0.077 4.425 4.350 -0.003 0.000 0.263 123 E C -0.864 175.646 176.600 -0.151 0.000 1.030 123 E CA 0.150 56.349 56.400 -0.336 0.000 0.934 123 E CB 0.340 29.818 29.700 -0.371 0.000 0.943 123 E HN 0.413 nan 8.360 nan 0.000 0.444 124 D N 3.401 123.754 120.400 -0.078 0.000 2.506 124 D HA -0.079 4.559 4.640 -0.003 0.000 0.234 124 D C 0.240 176.536 176.300 -0.008 0.000 1.143 124 D CA 0.705 54.701 54.000 -0.007 0.000 0.871 124 D CB 0.199 41.008 40.800 0.015 0.000 1.190 124 D HN 0.488 nan 8.370 nan 0.000 0.459 125 M N 1.872 121.481 119.600 0.015 0.000 2.252 125 M HA -0.060 4.418 4.480 -0.003 0.000 0.348 125 M C 1.392 177.695 176.300 0.005 0.000 1.334 125 M CA 0.002 55.310 55.300 0.013 0.000 1.071 125 M CB 0.511 33.118 32.600 0.013 0.000 1.763 125 M HN 0.196 nan 8.290 nan 0.000 0.452 126 K N 2.535 122.935 120.400 -0.001 0.000 2.281 126 K HA -0.082 4.236 4.320 -0.003 0.000 0.203 126 K C 1.715 178.315 176.600 -0.002 0.000 1.046 126 K CA 1.242 57.526 56.287 -0.005 0.000 0.938 126 K CB -0.355 32.139 32.500 -0.009 0.000 0.737 126 K HN 0.923 nan 8.250 nan 0.000 0.458 127 G N -0.736 108.065 108.800 0.001 0.000 2.776 127 G HA2 0.107 4.065 3.960 -0.003 0.000 0.209 127 G HA3 0.107 4.065 3.960 -0.003 0.000 0.209 127 G C 0.120 175.022 174.900 0.004 0.000 1.145 127 G CA 0.378 45.479 45.100 0.002 0.000 0.791 127 G HN 0.349 nan 8.290 nan 0.000 0.530 128 A N -0.128 122.697 122.820 0.007 0.000 2.316 128 A HA 0.630 4.948 4.320 -0.003 0.000 0.284 128 A C 1.097 178.687 177.584 0.011 0.000 1.115 128 A CA -0.203 51.842 52.037 0.012 0.000 0.812 128 A CB 1.122 20.135 19.000 0.022 0.000 1.064 128 A HN 0.146 nan 8.150 nan 0.000 0.489 129 E N 1.659 121.865 120.200 0.010 0.000 1.999 129 E HA 0.085 4.433 4.350 -0.003 0.000 0.194 129 E C 1.366 177.972 176.600 0.011 0.000 0.995 129 E CA 2.069 58.474 56.400 0.007 0.000 0.825 129 E CB -0.538 29.163 29.700 0.002 0.000 0.777 129 E HN 0.764 nan 8.360 nan 0.000 0.459 130 G N -0.766 108.043 108.800 0.015 0.000 3.227 130 G HA2 0.392 4.350 3.960 -0.003 0.000 0.171 130 G HA3 0.392 4.350 3.960 -0.003 0.000 0.171 130 G C -0.305 174.615 174.900 0.034 0.000 1.463 130 G CA 0.231 45.343 45.100 0.020 0.000 1.016 130 G HN 0.424 nan 8.290 nan 0.000 0.594 131 S N -1.473 114.254 115.700 0.045 0.000 2.681 131 S HA 0.456 4.924 4.470 -0.003 0.000 0.299 131 S C 0.873 175.534 174.600 0.101 0.000 1.113 131 S CA -0.396 57.850 58.200 0.077 0.000 1.013 131 S CB 1.645 64.894 63.200 0.082 0.000 1.076 131 S HN 0.480 nan 8.310 nan 0.000 0.534 132 F N 2.269 122.201 119.950 -0.030 0.000 2.065 132 F HA -0.163 4.363 4.527 -0.002 0.000 0.298 132 F C 2.739 178.483 175.800 -0.095 0.000 1.112 132 F CA 2.594 60.556 58.000 -0.063 0.000 1.212 132 F CB -0.711 38.230 39.000 -0.098 0.000 0.975 132 F HN 0.791 nan 8.300 nan 0.000 0.476 133 S N -0.175 115.616 115.700 0.152 0.000 2.356 133 S HA -0.252 4.216 4.470 -0.003 0.000 0.223 133 S C 2.264 176.872 174.600 0.014 0.000 1.032 133 S CA 1.572 59.780 58.200 0.013 0.000 1.005 133 S CB -1.421 61.923 63.200 0.239 0.000 0.867 133 S HN 0.605 nan 8.310 nan 0.000 0.449 134 S N 1.317 117.043 115.700 0.045 0.000 2.383 134 S HA -0.114 4.354 4.470 -0.003 0.000 0.227 134 S C 1.953 176.550 174.600 -0.006 0.000 1.026 134 S CA 1.569 59.787 58.200 0.030 0.000 0.981 134 S CB -1.614 61.608 63.200 0.036 0.000 0.818 134 S HN 0.579 nan 8.310 nan 0.000 0.472 135 T N 1.727 116.268 114.554 -0.022 0.000 2.746 135 T HA 0.016 4.364 4.350 -0.003 0.000 0.267 135 T C 1.276 175.990 174.700 0.023 0.000 1.039 135 T CA 1.423 63.512 62.100 -0.017 0.000 1.142 135 T CB -0.612 68.246 68.868 -0.017 0.000 0.866 135 T HN 0.478 nan 8.240 nan 0.000 0.444 136 F N 2.232 122.040 119.950 -0.237 0.000 2.069 136 F HA -0.114 4.412 4.527 -0.002 0.000 0.298 136 F C 2.262 178.035 175.800 -0.044 0.000 1.113 136 F CA 1.545 59.404 58.000 -0.234 0.000 1.214 136 F CB -0.402 38.197 39.000 -0.667 0.000 0.978 136 F HN 0.189 nan 8.300 nan 0.000 0.474 137 E N -0.277 119.768 120.200 -0.260 0.000 2.106 137 E HA -0.189 4.159 4.350 -0.003 0.000 0.192 137 E C 1.989 178.517 176.600 -0.120 0.000 0.984 137 E CA 1.226 57.502 56.400 -0.206 0.000 0.806 137 E CB -0.093 29.635 29.700 0.046 0.000 0.750 137 E HN 0.267 nan 8.360 nan 0.000 0.458 138 K N 0.642 120.988 120.400 -0.089 0.000 2.116 138 K HA 0.016 4.334 4.320 -0.003 0.000 0.203 138 K C 1.363 177.884 176.600 -0.131 0.000 1.052 138 K CA 1.002 57.241 56.287 -0.080 0.000 0.952 138 K CB -0.024 32.446 32.500 -0.050 0.000 0.729 138 K HN 0.084 nan 8.250 nan 0.000 0.446 139 N N -1.609 116.990 118.700 -0.169 0.000 2.356 139 N HA 0.063 4.801 4.740 -0.003 0.000 0.178 139 N C 0.675 175.907 175.510 -0.463 0.000 1.075 139 N CA 0.356 53.216 53.050 -0.317 0.000 0.889 139 N CB 0.342 38.592 38.487 -0.396 0.000 0.999 139 N HN 0.105 nan 8.380 nan 0.000 0.464 140 Y N -1.319 118.829 120.300 -0.254 0.000 2.769 140 Y HA 0.193 4.743 4.550 -0.001 0.000 0.266 140 Y C 1.473 177.203 175.900 -0.284 0.000 1.091 140 Y CA -0.426 57.553 58.100 -0.203 0.000 1.272 140 Y CB -0.385 37.980 38.460 -0.158 0.000 1.469 140 Y HN -0.110 nan 8.280 nan 0.000 0.475 141 F N 0.328 119.773 119.950 -0.841 0.000 2.293 141 F HA -0.113 4.413 4.527 -0.003 0.000 0.300 141 F C 2.183 177.823 175.800 -0.268 0.000 1.086 141 F CA 0.644 58.059 58.000 -0.974 0.000 1.375 141 F CB -0.428 37.880 39.000 -1.153 0.000 1.045 141 F HN -0.088 nan 8.300 nan 0.000 0.516 142 V N 0.164 119.966 119.914 -0.186 0.000 2.720 142 V HA -0.196 3.922 4.120 -0.003 0.000 0.256 142 V C 0.825 176.877 176.094 -0.069 0.000 1.082 142 V CA 1.345 63.555 62.300 -0.149 0.000 1.101 142 V CB -0.751 31.012 31.823 -0.100 0.000 0.693 142 V HN 0.204 nan 8.190 nan 0.000 0.479 143 D N 0.819 121.246 120.400 0.045 0.000 2.533 143 D HA -0.015 4.623 4.640 -0.003 0.000 0.236 143 D C -1.586 174.754 176.300 0.068 0.000 1.137 143 D CA -1.116 52.939 54.000 0.092 0.000 0.867 143 D CB 1.552 42.469 40.800 0.195 0.000 1.170 143 D HN 0.261 nan 8.370 nan 0.000 0.474 144 P HA -0.059 nan 4.420 nan 0.000 0.239 144 P C 1.571 178.852 177.300 -0.032 0.000 1.184 144 P CA 0.458 63.545 63.100 -0.021 0.000 0.760 144 P CB -0.311 31.371 31.700 -0.029 0.000 0.884 145 I N -5.231 115.302 120.570 -0.061 0.000 2.454 145 I HA -0.061 4.107 4.170 -0.003 0.000 0.254 145 I C 0.495 176.486 176.117 -0.211 0.000 1.156 145 I CA 0.792 61.995 61.300 -0.163 0.000 1.433 145 I CB -1.005 36.839 38.000 -0.259 0.000 1.082 145 I HN -0.323 nan 8.210 nan 0.000 0.432 146 F N 2.741 122.684 119.950 -0.011 0.000 2.445 146 F HA 0.356 4.880 4.527 -0.004 0.000 0.359 146 F C 0.437 176.199 175.800 -0.063 0.000 1.101 146 F CA -0.549 57.456 58.000 0.009 0.000 1.177 146 F CB 0.657 39.623 39.000 -0.056 0.000 1.110 146 F HN -0.037 nan 8.300 nan 0.000 0.522 147 L N 5.529 126.874 121.223 0.203 0.000 2.462 147 L HA 0.074 4.412 4.340 -0.003 0.000 0.272 147 L C 0.721 177.666 176.870 0.125 0.000 1.166 147 L CA -0.039 54.875 54.840 0.123 0.000 0.880 147 L CB 0.670 42.805 42.059 0.126 0.000 1.142 147 L HN 0.613 nan 8.230 nan 0.000 0.473 148 K N 2.479 122.906 120.400 0.043 0.000 2.373 148 K HA 0.171 4.489 4.320 -0.003 0.000 0.202 148 K C 0.352 176.999 176.600 0.078 0.000 1.025 148 K CA 0.029 56.338 56.287 0.036 0.000 1.115 148 K CB 0.544 33.012 32.500 -0.053 0.000 0.858 148 K HN 0.495 nan 8.250 nan 0.000 0.525 149 T N 0.458 115.052 114.554 0.067 0.000 2.944 149 T HA 0.375 4.723 4.350 -0.003 0.000 0.284 149 T C -0.046 174.676 174.700 0.036 0.000 1.010 149 T CA -0.359 61.770 62.100 0.048 0.000 1.025 149 T CB 1.599 70.486 68.868 0.032 0.000 1.079 149 T HN 0.062 nan 8.240 nan 0.000 0.516 150 E N -0.137 120.075 120.200 0.020 0.000 2.892 150 E HA 0.619 4.967 4.350 -0.003 0.000 0.160 150 E C 0.561 177.151 176.600 -0.017 0.000 0.783 150 E CA -0.608 55.785 56.400 -0.011 0.000 0.983 150 E CB 0.476 30.193 29.700 0.028 0.000 1.958 150 E HN 0.933 nan 8.360 nan 0.000 0.371 151 G N 1.528 110.332 108.800 0.006 0.000 2.539 151 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.256 151 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.256 151 G C -0.179 174.748 174.900 0.044 0.000 1.233 151 G CA 0.206 45.324 45.100 0.029 0.000 0.936 151 G HN 0.413 nan 8.290 nan 0.000 0.571 152 N N 0.970 119.711 118.700 0.068 0.000 2.807 152 N HA 0.390 5.128 4.740 -0.003 0.000 0.259 152 N C 0.419 176.001 175.510 0.119 0.000 1.149 152 N CA -0.423 52.699 53.050 0.119 0.000 1.042 152 N CB -0.776 37.768 38.487 0.095 0.000 1.367 152 N HN 0.542 nan 8.380 nan 0.000 0.516 153 I N 1.819 122.445 120.570 0.093 0.000 2.821 153 I HA -0.162 4.006 4.170 -0.003 0.000 0.294 153 I C 1.094 177.301 176.117 0.151 0.000 1.210 153 I CA 0.747 62.088 61.300 0.069 0.000 1.430 153 I CB 0.123 38.095 38.000 -0.047 0.000 1.356 153 I HN 0.187 nan 8.210 nan 0.000 0.563 154 K N 5.206 125.671 120.400 0.107 0.000 2.143 154 K HA 0.196 4.514 4.320 -0.003 0.000 0.272 154 K C 0.953 177.615 176.600 0.104 0.000 1.001 154 K CA -0.800 55.553 56.287 0.109 0.000 0.915 154 K CB 1.171 33.717 32.500 0.077 0.000 1.047 154 K HN 0.402 nan 8.250 nan 0.000 0.458 155 L N 3.382 124.669 121.223 0.107 0.000 2.021 155 L HA -0.194 4.144 4.340 -0.003 0.000 0.215 155 L C 1.895 178.792 176.870 0.045 0.000 1.074 155 L CA 2.435 57.320 54.840 0.075 0.000 0.760 155 L CB -0.977 41.123 42.059 0.067 0.000 0.889 155 L HN 0.957 nan 8.230 nan 0.000 0.433 156 G N -1.274 107.552 108.800 0.043 0.000 2.442 156 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.219 156 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.219 156 G C 1.266 176.181 174.900 0.024 0.000 1.141 156 G CA 0.957 46.073 45.100 0.028 0.000 0.763 156 G HN 0.507 nan 8.290 nan 0.000 0.554 157 D N 0.641 121.061 120.400 0.034 0.000 2.277 157 D HA 0.087 4.725 4.640 -0.003 0.000 0.208 157 D C 2.627 178.947 176.300 0.033 0.000 0.962 157 D CA 0.899 54.918 54.000 0.031 0.000 0.865 157 D CB -0.027 40.794 40.800 0.035 0.000 0.939 157 D HN 0.363 nan 8.370 nan 0.000 0.510 158 A N 0.873 123.719 122.820 0.043 0.000 2.021 158 A HA -0.006 4.312 4.320 -0.003 0.000 0.216 158 A C 1.198 178.796 177.584 0.022 0.000 1.163 158 A CA 0.038 52.105 52.037 0.049 0.000 0.676 158 A CB -0.091 18.953 19.000 0.074 0.000 0.818 158 A HN 0.046 nan 8.150 nan 0.000 0.453 159 R N -0.549 119.953 120.500 0.004 0.000 2.537 159 R HA 0.260 4.598 4.340 -0.003 0.000 0.281 159 R C 1.203 177.488 176.300 -0.026 0.000 0.988 159 R CA 0.778 56.866 56.100 -0.020 0.000 1.077 159 R CB -0.162 30.121 30.300 -0.028 0.000 0.932 159 R HN 0.708 nan 8.270 nan 0.000 0.409 160 G N 1.911 110.688 108.800 -0.038 0.000 2.162 160 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.260 160 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.260 160 G C -0.064 174.807 174.900 -0.047 0.000 0.976 160 G CA 0.628 45.698 45.100 -0.050 0.000 0.655 160 G HN 0.534 nan 8.290 nan 0.000 0.533 161 K N -0.825 119.558 120.400 -0.028 0.000 2.409 161 K HA 0.740 5.058 4.320 -0.003 0.000 0.252 161 K C -0.287 176.301 176.600 -0.021 0.000 1.036 161 K CA -1.240 55.024 56.287 -0.038 0.000 0.871 161 K CB 1.433 33.928 32.500 -0.007 0.000 1.374 161 K HN -0.008 nan 8.250 nan 0.000 0.459 162 I N 2.160 122.693 120.570 -0.062 0.000 2.336 162 I HA 0.246 4.414 4.170 -0.003 0.000 0.292 162 I C -0.344 175.910 176.117 0.227 0.000 0.991 162 I CA -0.715 60.595 61.300 0.018 0.000 1.227 162 I CB 1.232 39.093 38.000 -0.232 0.000 1.366 162 I HN 0.230 nan 8.210 nan 0.000 0.466 163 V N 7.108 127.195 119.914 0.288 0.000 2.347 163 V HA 0.340 4.458 4.120 -0.003 0.000 0.280 163 V C 0.288 176.656 176.094 0.457 0.000 1.021 163 V CA -0.647 61.862 62.300 0.350 0.000 0.847 163 V CB 2.018 34.012 31.823 0.285 0.000 0.990 163 V HN 0.501 nan 8.190 nan 0.000 0.444 164 L N 5.258 126.798 121.223 0.528 0.000 2.349 164 L HA 0.439 4.777 4.340 -0.003 0.000 0.275 164 L C -0.523 176.613 176.870 0.443 0.000 1.115 164 L CA -0.539 54.591 54.840 0.484 0.000 0.820 164 L CB 1.435 43.764 42.059 0.451 0.000 1.135 164 L HN 0.543 nan 8.230 nan 0.000 0.445 165 L N 5.696 127.155 121.223 0.393 0.000 2.313 165 L HA 0.304 4.642 4.340 -0.003 0.000 0.273 165 L C -0.365 176.615 176.870 0.183 0.000 1.028 165 L CA -0.242 54.831 54.840 0.388 0.000 0.871 165 L CB 0.655 42.960 42.059 0.410 0.000 1.242 165 L HN 0.414 nan 8.230 nan 0.000 0.434 166 K N 4.985 125.435 120.400 0.084 0.000 2.383 166 K HA 0.305 4.623 4.320 -0.003 0.000 0.286 166 K C 0.096 176.557 176.600 -0.232 0.000 1.051 166 K CA -0.238 55.936 56.287 -0.188 0.000 0.974 166 K CB 0.681 32.913 32.500 -0.447 0.000 0.968 166 K HN 0.387 nan 8.250 nan 0.000 0.475 167 R N 2.758 123.143 120.500 -0.191 0.000 2.700 167 R HA 0.115 4.453 4.340 -0.003 0.000 0.399 167 R C -0.876 175.341 176.300 -0.139 0.000 1.115 167 R CA -0.350 55.618 56.100 -0.219 0.000 1.058 167 R CB -0.119 30.033 30.300 -0.247 0.000 1.389 167 R HN 0.606 nan 8.270 nan 0.000 0.582 168 Y N -1.840 118.385 120.300 -0.125 0.000 2.536 168 Y HA 0.681 5.229 4.550 -0.003 0.000 0.347 168 Y C 0.306 176.179 175.900 -0.045 0.000 1.000 168 Y CA -1.572 56.468 58.100 -0.100 0.000 1.051 168 Y CB 0.865 39.317 38.460 -0.013 0.000 1.259 168 Y HN -0.028 nan 8.280 nan 0.000 0.468 169 S N -0.070 115.671 115.700 0.067 0.000 2.652 169 S HA 0.596 5.064 4.470 -0.003 0.000 0.270 169 S C 0.921 175.615 174.600 0.157 0.000 1.243 169 S CA -0.106 58.120 58.200 0.043 0.000 0.999 169 S CB 0.752 63.970 63.200 0.029 0.000 0.973 169 S HN 2.158 nan 8.310 nan 0.000 0.544 170 G N 0.029 108.890 108.800 0.102 0.000 2.157 170 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.239 170 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.239 170 G C 0.182 175.182 174.900 0.166 0.000 0.982 170 G CA 0.104 45.282 45.100 0.130 0.000 0.650 170 G HN 1.341 nan 8.290 nan 0.000 0.527 171 S N 0.025 115.817 115.700 0.154 0.000 2.558 171 S HA 0.308 4.776 4.470 -0.003 0.000 0.293 171 S C 1.212 175.889 174.600 0.128 0.000 1.292 171 S CA 0.806 59.110 58.200 0.173 0.000 1.063 171 S CB 0.255 63.460 63.200 0.007 0.000 0.831 171 S HN 0.371 nan 8.310 nan 0.000 0.499 172 N N 2.329 121.118 118.700 0.148 0.000 2.159 172 N HA 0.177 4.915 4.740 -0.003 0.000 0.217 172 N C -1.027 174.565 175.510 0.137 0.000 1.223 172 N CA -0.062 53.059 53.050 0.119 0.000 0.896 172 N CB 0.681 39.230 38.487 0.104 0.000 1.064 172 N HN 0.574 nan 8.380 nan 0.000 0.518 173 E N 0.455 120.767 120.200 0.188 0.000 2.246 173 E HA 0.311 4.659 4.350 -0.003 0.000 0.266 173 E C -0.627 176.162 176.600 0.315 0.000 0.880 173 E CA -0.349 56.209 56.400 0.264 0.000 0.762 173 E CB 2.246 32.190 29.700 0.406 0.000 1.180 173 E HN -0.184 nan 8.360 nan 0.000 0.416 174 S N 0.704 116.551 115.700 0.245 0.000 2.568 174 S HA 0.585 5.053 4.470 -0.003 0.000 0.282 174 S C 0.252 175.059 174.600 0.344 0.000 1.338 174 S CA 0.574 58.908 58.200 0.223 0.000 1.045 174 S CB 0.598 63.879 63.200 0.136 0.000 0.873 174 S HN 0.697 nan 8.310 nan 0.000 0.516 175 G N 0.575 109.560 108.800 0.309 0.000 2.312 175 G HA2 0.516 4.474 3.960 -0.003 0.000 0.322 175 G HA3 0.516 4.474 3.960 -0.003 0.000 0.322 175 G C -0.131 174.962 174.900 0.321 0.000 1.645 175 G CA -0.180 45.140 45.100 0.367 0.000 0.919 175 G HN 1.432 nan 8.290 nan 0.000 0.699 176 G N 0.345 109.253 108.800 0.180 0.000 2.553 176 G HA2 0.094 4.052 3.960 -0.003 0.000 0.242 176 G HA3 0.094 4.052 3.960 -0.003 0.000 0.242 176 G C -0.295 174.581 174.900 -0.040 0.000 1.277 176 G CA 0.316 45.462 45.100 0.076 0.000 0.910 176 G HN 1.735 nan 8.290 nan 0.000 0.576 177 Y N 1.705 122.148 120.300 0.240 0.000 2.328 177 Y HA 0.467 5.015 4.550 -0.003 0.000 0.337 177 Y C 1.095 177.108 175.900 0.187 0.000 1.008 177 Y CA -0.818 57.419 58.100 0.227 0.000 1.129 177 Y CB 1.015 39.651 38.460 0.293 0.000 1.185 177 Y HN 0.505 nan 8.280 nan 0.000 0.476 178 N N 1.840 120.720 118.700 0.300 0.000 2.344 178 N HA -0.122 4.616 4.740 -0.003 0.000 0.236 178 N C -0.101 175.531 175.510 0.203 0.000 1.279 178 N CA 0.100 53.264 53.050 0.191 0.000 0.882 178 N CB 0.301 38.898 38.487 0.184 0.000 1.110 178 N HN 0.650 nan 8.380 nan 0.000 0.436 179 N N 0.426 119.143 118.700 0.029 0.000 2.492 179 N HA 0.115 4.853 4.740 -0.003 0.000 0.262 179 N C -1.195 174.401 175.510 0.143 0.000 1.202 179 N CA 0.127 53.148 53.050 -0.048 0.000 0.926 179 N CB -0.009 38.384 38.487 -0.157 0.000 1.078 179 N HN 0.378 nan 8.380 nan 0.000 0.454 180 F N 2.278 122.319 119.950 0.153 0.000 2.603 180 F HA 0.395 4.920 4.527 -0.003 0.000 0.317 180 F C 0.868 176.815 175.800 0.245 0.000 1.066 180 F CA -1.206 56.906 58.000 0.187 0.000 0.941 180 F CB 0.308 39.417 39.000 0.182 0.000 1.291 180 F HN 0.426 nan 8.300 nan 0.000 0.472 181 Y N 2.094 122.596 120.300 0.336 0.000 1.993 181 Y HA -0.180 4.368 4.550 -0.004 0.000 0.267 181 Y C 0.829 176.821 175.900 0.153 0.000 1.155 181 Y CA 2.214 60.406 58.100 0.154 0.000 1.105 181 Y CB -0.291 38.218 38.460 0.082 0.000 0.960 181 Y HN 0.726 nan 8.280 nan 0.000 0.486 182 W N 1.558 122.419 121.300 -0.732 0.000 4.049 182 W HA -0.137 4.521 4.660 -0.003 0.000 0.433 182 W C -2.753 173.045 176.519 -1.201 0.000 1.721 182 W CA -0.662 56.155 57.345 -0.879 0.000 0.722 182 W CB -1.804 27.463 29.460 -0.321 0.000 2.916 182 W HN 0.220 nan 8.180 nan 0.000 0.936 183 P HA 0.034 nan 4.420 nan 0.000 0.266 183 P C 0.070 177.264 177.300 -0.177 0.000 1.195 183 P CA 0.473 63.178 63.100 -0.660 0.000 0.768 183 P CB 0.577 31.931 31.700 -0.577 0.000 0.838 184 D N 2.579 122.967 120.400 -0.019 0.000 2.383 184 D HA 0.022 4.660 4.640 -0.003 0.000 0.252 184 D C 0.660 177.027 176.300 0.112 0.000 1.166 184 D CA 0.087 54.169 54.000 0.136 0.000 0.879 184 D CB -0.135 40.739 40.800 0.122 0.000 1.164 184 D HN 0.311 nan 8.370 nan 0.000 0.462 185 N N 1.912 120.718 118.700 0.178 0.000 2.754 185 N HA -0.204 4.534 4.740 -0.003 0.000 0.248 185 N C -1.415 174.092 175.510 -0.004 0.000 1.093 185 N CA 1.024 54.026 53.050 -0.080 0.000 0.699 185 N CB -0.823 37.461 38.487 -0.338 0.000 1.016 185 N HN 0.704 nan 8.380 nan 0.000 0.552 186 E N -1.081 119.185 120.200 0.109 0.000 2.416 186 E HA 0.417 4.765 4.350 -0.003 0.000 0.273 186 E C -0.516 176.200 176.600 0.193 0.000 0.935 186 E CA -0.684 55.784 56.400 0.114 0.000 0.784 186 E CB 1.636 31.403 29.700 0.112 0.000 1.301 186 E HN 0.235 nan 8.360 nan 0.000 0.454 187 T N 0.536 115.169 114.554 0.132 0.000 2.829 187 T HA 0.662 5.010 4.350 -0.003 0.000 0.282 187 T C -0.780 174.000 174.700 0.134 0.000 0.990 187 T CA -0.446 61.698 62.100 0.073 0.000 1.028 187 T CB 0.084 68.940 68.868 -0.019 0.000 0.951 187 T HN 0.408 nan 8.240 nan 0.000 0.460 188 F N 0.011 119.903 119.950 -0.096 0.000 2.686 188 F HA 0.776 5.300 4.527 -0.004 0.000 0.311 188 F C -1.109 174.620 175.800 -0.119 0.000 1.128 188 F CA -1.054 56.892 58.000 -0.090 0.000 0.946 188 F CB 1.180 40.123 39.000 -0.095 0.000 1.336 188 F HN 0.484 nan 8.300 nan 0.000 0.457 189 T N 1.005 115.579 114.554 0.034 0.000 2.881 189 T HA 0.758 5.106 4.350 -0.003 0.000 0.290 189 T C -0.740 173.963 174.700 0.005 0.000 1.000 189 T CA -0.442 61.596 62.100 -0.103 0.000 0.978 189 T CB 1.880 70.705 68.868 -0.071 0.000 0.997 189 T HN 0.971 nan 8.240 nan 0.000 0.443 190 T N -0.523 113.952 114.554 -0.132 0.000 2.618 190 T HA 0.748 5.096 4.350 -0.003 0.000 0.293 190 T C -0.372 174.171 174.700 -0.261 0.000 1.093 190 T CA -1.002 61.034 62.100 -0.107 0.000 1.061 190 T CB 1.111 69.974 68.868 -0.007 0.000 1.498 190 T HN 0.637 nan 8.240 nan 0.000 0.494 191 T N -1.165 113.276 114.554 -0.188 0.000 2.888 191 T HA 0.691 5.039 4.350 -0.003 0.000 0.284 191 T C 0.608 175.192 174.700 -0.192 0.000 1.017 191 T CA -0.674 61.310 62.100 -0.194 0.000 1.022 191 T CB 1.457 70.271 68.868 -0.091 0.000 1.013 191 T HN 0.346 nan 8.240 nan 0.000 0.465 192 V N 1.648 121.462 119.914 -0.167 0.000 2.743 192 V HA 0.237 4.355 4.120 -0.003 0.000 0.237 192 V C 0.785 176.933 176.094 0.091 0.000 1.113 192 V CA 0.849 63.134 62.300 -0.025 0.000 1.141 192 V CB -0.759 31.064 31.823 0.001 0.000 0.873 192 V HN 1.045 nan 8.190 nan 0.000 0.486 193 N N -0.419 118.316 118.700 0.058 0.000 3.387 193 N HA 0.171 4.909 4.740 -0.003 0.000 0.322 193 N C 0.502 176.026 175.510 0.024 0.000 1.588 193 N CA -0.246 52.840 53.050 0.061 0.000 0.778 193 N CB 0.280 38.818 38.487 0.085 0.000 1.883 193 N HN 0.118 nan 8.380 nan 0.000 0.628 194 Q N -1.372 118.444 119.800 0.026 0.000 2.291 194 Q HA 0.095 4.433 4.340 -0.003 0.000 0.206 194 Q C 0.040 176.042 176.000 0.002 0.000 0.976 194 Q CA 1.401 57.211 55.803 0.011 0.000 0.875 194 Q CB -0.391 28.357 28.738 0.016 0.000 0.927 194 Q HN 0.480 nan 8.270 nan 0.000 0.450 195 N N 0.239 118.946 118.700 0.012 0.000 2.205 195 N HA 0.149 4.887 4.740 -0.003 0.000 0.201 195 N C -0.869 174.641 175.510 -0.001 0.000 1.128 195 N CA 0.247 53.304 53.050 0.011 0.000 0.867 195 N CB 2.055 40.560 38.487 0.029 0.000 0.996 195 N HN 0.161 nan 8.380 nan 0.000 0.503 196 V N 0.527 120.425 119.914 -0.026 0.000 2.817 196 V HA 0.436 4.554 4.120 -0.003 0.000 0.303 196 V C -1.795 174.180 176.094 -0.198 0.000 1.151 196 V CA -0.872 61.380 62.300 -0.080 0.000 0.929 196 V CB 2.066 33.890 31.823 0.002 0.000 1.030 196 V HN -0.035 nan 8.190 nan 0.000 0.427 197 N N 3.895 122.388 118.700 -0.345 0.000 2.472 197 N HA 0.783 5.521 4.740 -0.003 0.000 0.289 197 N C -0.906 174.193 175.510 -0.685 0.000 1.156 197 N CA -0.345 52.375 53.050 -0.550 0.000 0.940 197 N CB 2.041 40.074 38.487 -0.756 0.000 1.200 197 N HN 0.677 nan 8.380 nan 0.000 0.511 198 V N -0.529 118.958 119.914 -0.711 0.000 2.638 198 V HA 0.504 4.622 4.120 -0.003 0.000 0.306 198 V C -0.169 175.571 176.094 -0.589 0.000 1.052 198 V CA -0.781 61.104 62.300 -0.692 0.000 0.885 198 V CB 1.713 33.008 31.823 -0.879 0.000 0.999 198 V HN 0.572 nan 8.190 nan 0.000 0.424 199 T N 3.593 117.847 114.554 -0.500 0.000 2.779 199 T HA 0.652 5.000 4.350 -0.003 0.000 0.280 199 T C -0.378 174.009 174.700 -0.521 0.000 0.987 199 T CA -0.377 61.455 62.100 -0.447 0.000 0.966 199 T CB 1.597 70.341 68.868 -0.208 0.000 0.933 199 T HN 0.494 nan 8.240 nan 0.000 0.442 200 V N 4.094 123.517 119.914 -0.819 0.000 2.495 200 V HA 0.477 4.595 4.120 -0.003 0.000 0.298 200 V C -0.165 175.655 176.094 -0.456 0.000 1.031 200 V CA -0.864 61.008 62.300 -0.713 0.000 0.871 200 V CB 1.802 32.862 31.823 -1.271 0.000 0.988 200 V HN 0.705 nan 8.190 nan 0.000 0.432 201 Q N 3.529 123.263 119.800 -0.109 0.000 2.400 201 Q HA 0.348 4.686 4.340 -0.003 0.000 0.255 201 Q C -1.380 174.729 176.000 0.182 0.000 1.008 201 Q CA -0.142 55.671 55.803 0.017 0.000 0.841 201 Q CB 1.482 30.236 28.738 0.028 0.000 1.220 201 Q HN 0.848 nan 8.270 nan 0.000 0.474 202 D N 3.625 124.118 120.400 0.154 0.000 2.945 202 D HA 0.170 4.808 4.640 -0.003 0.000 0.369 202 D C -0.999 175.401 176.300 0.167 0.000 1.294 202 D CA -0.213 53.886 54.000 0.164 0.000 0.778 202 D CB 0.288 41.209 40.800 0.202 0.000 1.188 202 D HN 0.325 nan 8.370 nan 0.000 0.479 203 K N 1.989 122.441 120.400 0.088 0.000 2.150 203 K HA 0.178 4.496 4.320 -0.003 0.000 0.261 203 K C -0.401 176.193 176.600 -0.009 0.000 1.127 203 K CA -0.633 55.648 56.287 -0.008 0.000 0.989 203 K CB -0.030 32.446 32.500 -0.041 0.000 1.475 203 K HN 0.322 nan 8.250 nan 0.000 0.391 204 Y N -0.071 120.222 120.300 -0.012 0.000 2.323 204 Y HA 0.368 4.916 4.550 -0.003 0.000 0.331 204 Y C 0.022 175.927 175.900 0.008 0.000 1.092 204 Y CA -1.485 56.606 58.100 -0.015 0.000 1.150 204 Y CB 1.125 39.581 38.460 -0.007 0.000 1.200 204 Y HN 0.416 nan 8.280 nan 0.000 0.472 205 K N 1.578 121.910 120.400 -0.114 0.000 3.729 205 K HA -0.046 4.272 4.320 -0.003 0.000 0.292 205 K C -2.155 174.345 176.600 -0.166 0.000 1.118 205 K CA 0.623 56.817 56.287 -0.155 0.000 0.885 205 K CB -1.481 30.860 32.500 -0.266 0.000 1.391 205 K HN 0.845 nan 8.250 nan 0.000 0.448 206 V N 1.753 121.602 119.914 -0.108 0.000 3.204 206 V HA 0.565 4.683 4.120 -0.003 0.000 0.298 206 V C -0.988 175.067 176.094 -0.066 0.000 1.328 206 V CA -0.540 61.708 62.300 -0.087 0.000 1.035 206 V CB 2.052 33.815 31.823 -0.099 0.000 1.095 206 V HN 0.669 nan 8.190 nan 0.000 0.442 207 N N 2.417 121.098 118.700 -0.030 0.000 2.444 207 N HA 0.106 4.844 4.740 -0.003 0.000 0.255 207 N C 0.669 176.181 175.510 0.004 0.000 1.255 207 N CA 0.248 53.306 53.050 0.014 0.000 0.933 207 N CB 0.237 38.752 38.487 0.045 0.000 1.143 207 N HN 0.740 nan 8.380 nan 0.000 0.453 208 Y N 0.512 120.780 120.300 -0.053 0.000 2.102 208 Y HA -0.349 4.199 4.550 -0.003 0.000 0.280 208 Y C 1.328 177.203 175.900 -0.041 0.000 1.178 208 Y CA 2.244 60.310 58.100 -0.057 0.000 1.146 208 Y CB -0.206 38.280 38.460 0.044 0.000 0.968 208 Y HN 0.617 nan 8.280 nan 0.000 0.504 209 D N -0.062 120.394 120.400 0.094 0.000 2.097 209 D HA -0.216 4.422 4.640 -0.003 0.000 0.195 209 D C 2.060 178.316 176.300 -0.074 0.000 0.989 209 D CA 1.732 55.741 54.000 0.015 0.000 0.827 209 D CB -0.440 40.399 40.800 0.065 0.000 0.966 209 D HN 0.600 nan 8.370 nan 0.000 0.456 210 E N 0.465 120.630 120.200 -0.060 0.000 2.110 210 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 210 E C 1.897 178.432 176.600 -0.108 0.000 0.988 210 E CA 0.955 57.314 56.400 -0.069 0.000 0.804 210 E CB 0.179 29.850 29.700 -0.049 0.000 0.745 210 E HN -0.074 nan 8.360 nan 0.000 0.458 211 K N 0.234 120.536 120.400 -0.162 0.000 2.002 211 K HA -0.124 4.194 4.320 -0.003 0.000 0.209 211 K C 1.926 178.394 176.600 -0.220 0.000 1.048 211 K CA 1.608 57.777 56.287 -0.196 0.000 0.930 211 K CB -0.579 31.765 32.500 -0.261 0.000 0.714 211 K HN 0.020 nan 8.250 nan 0.000 0.438 212 V N 2.351 122.064 119.914 -0.335 0.000 2.332 212 V HA -0.266 3.852 4.120 -0.003 0.000 0.248 212 V C 2.555 178.559 176.094 -0.150 0.000 1.055 212 V CA 2.218 64.350 62.300 -0.279 0.000 1.038 212 V CB -0.699 30.907 31.823 -0.362 0.000 0.651 212 V HN 0.482 nan 8.190 nan 0.000 0.450 213 K N 0.424 120.751 120.400 -0.121 0.000 2.057 213 K HA -0.146 4.172 4.320 -0.003 0.000 0.206 213 K C 2.205 178.764 176.600 -0.069 0.000 1.050 213 K CA 2.003 58.243 56.287 -0.078 0.000 0.935 213 K CB -0.339 32.126 32.500 -0.058 0.000 0.715 213 K HN 0.475 nan 8.250 nan 0.000 0.439 214 S N 1.805 117.463 115.700 -0.070 0.000 2.359 214 S HA -0.134 4.334 4.470 -0.003 0.000 0.224 214 S C 2.110 176.680 174.600 -0.050 0.000 1.035 214 S CA 1.641 59.810 58.200 -0.053 0.000 1.018 214 S CB -0.368 62.805 63.200 -0.046 0.000 0.876 214 S HN 0.314 nan 8.310 nan 0.000 0.448 215 I N 1.535 122.070 120.570 -0.060 0.000 2.118 215 I HA -0.275 3.893 4.170 -0.003 0.000 0.241 215 I C 2.522 178.604 176.117 -0.060 0.000 1.070 215 I CA 1.352 62.622 61.300 -0.051 0.000 1.327 215 I CB -0.374 37.591 38.000 -0.059 0.000 1.034 215 I HN 0.207 nan 8.210 nan 0.000 0.405 216 K N 0.223 120.583 120.400 -0.067 0.000 2.057 216 K HA -0.233 4.085 4.320 -0.003 0.000 0.207 216 K C 1.767 178.325 176.600 -0.071 0.000 1.049 216 K CA 1.894 58.141 56.287 -0.067 0.000 0.931 216 K CB -0.439 32.025 32.500 -0.061 0.000 0.714 216 K HN 0.322 nan 8.250 nan 0.000 0.440 217 D N 0.370 120.732 120.400 -0.065 0.000 2.084 217 D HA -0.127 4.511 4.640 -0.003 0.000 0.194 217 D C 1.618 177.870 176.300 -0.080 0.000 0.990 217 D CA 1.780 55.742 54.000 -0.064 0.000 0.826 217 D CB 0.001 40.771 40.800 -0.050 0.000 0.971 217 D HN 0.032 nan 8.370 nan 0.000 0.453 218 T N -0.065 114.445 114.554 -0.074 0.000 2.720 218 T HA -0.195 4.153 4.350 -0.003 0.000 0.268 218 T C 1.975 176.580 174.700 -0.158 0.000 1.037 218 T CA 1.393 63.440 62.100 -0.088 0.000 1.144 218 T CB -0.349 68.491 68.868 -0.046 0.000 0.864 218 T HN 0.201 nan 8.240 nan 0.000 0.444 219 M N 0.775 120.295 119.600 -0.133 0.000 2.175 219 M HA -0.123 4.355 4.480 -0.003 0.000 0.264 219 M C 1.697 177.889 176.300 -0.180 0.000 1.063 219 M CA 1.558 56.763 55.300 -0.158 0.000 1.119 219 M CB -0.126 32.410 32.600 -0.107 0.000 1.377 219 M HN 0.033 nan 8.290 nan 0.000 0.415 220 D N 0.126 120.441 120.400 -0.141 0.000 2.104 220 D HA -0.217 4.421 4.640 -0.003 0.000 0.194 220 D C 1.786 177.985 176.300 -0.169 0.000 0.994 220 D CA 1.532 55.455 54.000 -0.130 0.000 0.830 220 D CB -0.326 40.418 40.800 -0.093 0.000 0.959 220 D HN 0.423 nan 8.370 nan 0.000 0.452 221 E N 0.061 120.144 120.200 -0.196 0.000 2.058 221 E HA -0.175 4.173 4.350 -0.003 0.000 0.194 221 E C 2.008 178.344 176.600 -0.440 0.000 0.997 221 E CA 2.211 58.464 56.400 -0.245 0.000 0.801 221 E CB -0.446 29.138 29.700 -0.194 0.000 0.746 221 E HN 0.301 nan 8.360 nan 0.000 0.450 222 T N -0.825 113.331 114.554 -0.663 0.000 2.821 222 T HA -0.214 4.134 4.350 -0.003 0.000 0.267 222 T C 2.000 176.428 174.700 -0.453 0.000 1.046 222 T CA 1.907 63.430 62.100 -0.960 0.000 1.139 222 T CB -0.511 67.739 68.868 -1.029 0.000 0.871 222 T HN 0.431 nan 8.240 nan 0.000 0.454 223 M N 0.299 119.724 119.600 -0.291 0.000 2.374 223 M HA 0.122 4.600 4.480 -0.003 0.000 0.264 223 M C 1.520 177.737 176.300 -0.139 0.000 1.067 223 M CA 1.484 56.680 55.300 -0.173 0.000 1.103 223 M CB -0.461 32.062 32.600 -0.127 0.000 1.402 223 M HN 0.025 nan 8.290 nan 0.000 0.444 224 N N 1.208 119.813 118.700 -0.159 0.000 2.446 224 N HA 0.006 4.744 4.740 -0.003 0.000 0.179 224 N C 0.220 175.670 175.510 -0.099 0.000 1.054 224 N CA 0.673 53.656 53.050 -0.111 0.000 0.905 224 N CB -0.147 38.279 38.487 -0.101 0.000 0.973 224 N HN 0.607 nan 8.380 nan 0.000 0.448 225 N N 0.471 119.088 118.700 -0.138 0.000 2.538 225 N HA 0.039 4.777 4.740 -0.003 0.000 0.291 225 N C 0.833 176.315 175.510 -0.047 0.000 1.323 225 N CA -0.149 52.851 53.050 -0.083 0.000 0.934 225 N CB 0.286 38.719 38.487 -0.089 0.000 1.255 225 N HN 0.054 nan 8.380 nan 0.000 0.509 226 S N -0.551 115.122 115.700 -0.045 0.000 2.447 226 S HA -0.093 4.375 4.470 -0.003 0.000 0.233 226 S C 1.404 176.017 174.600 0.022 0.000 1.006 226 S CA 0.916 59.105 58.200 -0.017 0.000 0.957 226 S CB 0.100 63.288 63.200 -0.020 0.000 0.773 226 S HN 0.268 nan 8.310 nan 0.000 0.507 227 E N 1.162 121.376 120.200 0.024 0.000 2.474 227 E HA 0.195 4.543 4.350 -0.003 0.000 0.195 227 E C -0.360 176.271 176.600 0.051 0.000 1.039 227 E CA -0.063 56.358 56.400 0.036 0.000 0.881 227 E CB 0.046 29.761 29.700 0.026 0.000 0.970 227 E HN 0.408 nan 8.360 nan 0.000 0.486 228 D N 0.422 120.860 120.400 0.064 0.000 2.508 228 D HA -0.013 4.625 4.640 -0.003 0.000 0.224 228 D C 0.497 176.860 176.300 0.104 0.000 1.171 228 D CA -0.060 53.994 54.000 0.090 0.000 1.006 228 D CB 0.282 41.150 40.800 0.114 0.000 1.073 228 D HN 0.058 nan 8.370 nan 0.000 0.513 229 L N 2.998 124.269 121.223 0.080 0.000 2.376 229 L HA -0.048 4.290 4.340 -0.003 0.000 0.219 229 L C 1.614 178.525 176.870 0.068 0.000 1.133 229 L CA 0.972 55.860 54.840 0.080 0.000 0.816 229 L CB -0.931 41.171 42.059 0.071 0.000 0.933 229 L HN 0.462 nan 8.230 nan 0.000 0.449 230 N N -2.152 116.580 118.700 0.052 0.000 2.571 230 N HA -0.103 4.635 4.740 -0.003 0.000 0.189 230 N C 0.416 175.898 175.510 -0.047 0.000 1.154 230 N CA 0.368 53.422 53.050 0.007 0.000 0.907 230 N CB -0.073 38.409 38.487 -0.009 0.000 0.977 230 N HN 0.181 nan 8.380 nan 0.000 0.449 231 H N 0.267 119.245 119.070 -0.153 0.000 3.018 231 H HA 0.360 4.914 4.556 -0.003 0.000 0.334 231 H C -1.262 173.785 175.328 -0.469 0.000 0.983 231 H CA -0.906 54.940 56.048 -0.338 0.000 1.363 231 H CB 0.890 30.461 29.762 -0.318 0.000 1.668 231 H HN 0.012 nan 8.280 nan 0.000 0.513 232 L N 5.256 126.243 121.223 -0.394 0.000 2.305 232 L HA 0.237 4.575 4.340 -0.003 0.000 0.281 232 L C -0.698 175.768 176.870 -0.672 0.000 1.085 232 L CA -0.583 53.887 54.840 -0.616 0.000 0.813 232 L CB 0.574 42.167 42.059 -0.778 0.000 1.157 232 L HN 0.557 nan 8.230 nan 0.000 0.436 233 Y N 4.284 124.319 120.300 -0.442 0.000 2.338 233 Y HA 0.466 5.014 4.550 -0.003 0.000 0.328 233 Y C -0.097 175.631 175.900 -0.287 0.000 0.965 233 Y CA -0.500 57.414 58.100 -0.310 0.000 1.208 233 Y CB 1.229 39.549 38.460 -0.232 0.000 1.132 233 Y HN 0.330 nan 8.280 nan 0.000 0.469 234 I N 3.760 124.258 120.570 -0.121 0.000 2.355 234 I HA 0.309 4.477 4.170 -0.003 0.000 0.288 234 I C -0.469 175.660 176.117 0.020 0.000 0.999 234 I CA -0.615 60.669 61.300 -0.026 0.000 1.163 234 I CB 1.117 39.136 38.000 0.032 0.000 1.316 234 I HN 0.531 nan 8.210 nan 0.000 0.454 235 N N 6.889 125.588 118.700 -0.002 0.000 2.524 235 N HA 0.368 5.106 4.740 -0.003 0.000 0.261 235 N C -1.386 174.132 175.510 0.013 0.000 0.998 235 N CA -0.475 52.600 53.050 0.043 0.000 0.915 235 N CB 0.904 39.398 38.487 0.012 0.000 1.187 235 N HN 0.237 nan 8.380 nan 0.000 0.507 236 F N 1.238 121.224 119.950 0.061 0.000 2.421 236 F HA 0.178 4.703 4.527 -0.004 0.000 0.358 236 F C 2.074 177.877 175.800 0.005 0.000 1.115 236 F CA -0.396 57.636 58.000 0.053 0.000 1.160 236 F CB 1.276 40.316 39.000 0.066 0.000 1.123 236 F HN 0.412 nan 8.300 nan 0.000 0.508 237 T N -1.917 112.715 114.554 0.129 0.000 3.088 237 T HA 0.008 4.356 4.350 -0.003 0.000 0.259 237 T C 0.762 175.505 174.700 0.073 0.000 1.122 237 T CA 0.124 62.267 62.100 0.072 0.000 1.095 237 T CB -0.478 68.420 68.868 0.050 0.000 0.930 237 T HN 0.436 nan 8.240 nan 0.000 0.508 238 S N 1.224 116.973 115.700 0.083 0.000 2.572 238 S HA 0.548 5.016 4.470 -0.003 0.000 0.279 238 S C -0.368 174.241 174.600 0.016 0.000 1.341 238 S CA -0.857 57.357 58.200 0.023 0.000 1.043 238 S CB 0.653 63.675 63.200 -0.298 0.000 0.887 238 S HN 0.433 nan 8.310 nan 0.000 0.516 239 L N 2.192 123.460 121.223 0.074 0.000 2.386 239 L HA 0.463 4.801 4.340 -0.003 0.000 0.271 239 L C 0.502 177.495 176.870 0.205 0.000 0.993 239 L CA -0.718 54.147 54.840 0.043 0.000 0.819 239 L CB 2.412 44.323 42.059 -0.246 0.000 1.294 239 L HN 1.035 nan 8.230 nan 0.000 0.414 240 S N 1.312 117.160 115.700 0.246 0.000 2.600 240 S HA 0.230 4.698 4.470 -0.003 0.000 0.265 240 S C 0.067 174.872 174.600 0.342 0.000 1.325 240 S CA -0.499 57.898 58.200 0.329 0.000 1.002 240 S CB 1.581 65.015 63.200 0.390 0.000 0.921 240 S HN 0.575 nan 8.310 nan 0.000 0.554 241 S N 0.229 116.118 115.700 0.316 0.000 2.565 241 S HA 0.502 4.970 4.470 -0.003 0.000 0.274 241 S C 1.079 175.719 174.600 0.066 0.000 1.309 241 S CA -0.247 58.064 58.200 0.184 0.000 1.043 241 S CB 0.317 63.551 63.200 0.056 0.000 0.939 241 S HN 1.018 nan 8.310 nan 0.000 0.504 242 G N 1.471 110.245 108.800 -0.043 0.000 3.088 242 G HA2 0.449 4.407 3.960 -0.003 0.000 0.217 242 G HA3 0.449 4.407 3.960 -0.003 0.000 0.217 242 G C 0.979 175.659 174.900 -0.367 0.000 1.159 242 G CA 0.232 45.279 45.100 -0.088 0.000 0.760 242 G HN 1.566 nan 8.290 nan 0.000 0.550 243 G N -0.251 107.978 108.800 -0.952 0.000 2.284 243 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.216 243 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.216 243 G C 0.774 175.326 174.900 -0.580 0.000 1.009 243 G CA 0.892 45.363 45.100 -1.047 0.000 0.625 243 G HN 2.098 nan 8.290 nan 0.000 0.501 244 T N -0.557 113.774 114.554 -0.370 0.000 0.542 244 T HA 0.225 4.573 4.350 -0.003 0.000 0.774 244 T C 1.132 175.745 174.700 -0.145 0.000 0.992 244 T CA 1.874 63.827 62.100 -0.244 0.000 4.077 244 T CB -0.921 67.794 68.868 -0.254 0.000 2.303 244 T HN 2.430 nan 8.240 nan 0.000 0.398 245 A N 0.837 123.611 122.820 -0.077 0.000 2.275 245 A HA 0.490 4.808 4.320 -0.003 0.000 0.276 245 A C 1.101 178.632 177.584 -0.088 0.000 1.232 245 A CA 0.958 52.932 52.037 -0.105 0.000 0.814 245 A CB -0.912 18.022 19.000 -0.110 0.000 1.145 245 A HN 2.076 nan 8.150 nan 0.000 0.508 246 W N -2.273 118.741 121.300 -0.476 0.000 1.281 246 W HA -0.246 4.412 4.660 -0.003 0.000 0.233 246 W C 0.794 176.486 176.519 -1.377 0.000 0.961 246 W CA 1.370 58.091 57.345 -1.040 0.000 0.387 246 W CB -1.330 27.777 29.460 -0.589 0.000 1.962 246 W HN 0.979 nan 8.180 nan 0.000 1.278 247 N N -1.633 116.710 118.700 -0.595 0.000 2.545 247 N HA 0.325 5.063 4.740 -0.003 0.000 0.283 247 N C -0.333 174.994 175.510 -0.305 0.000 1.596 247 N CA -0.300 52.404 53.050 -0.577 0.000 0.862 247 N CB 0.868 39.225 38.487 -0.217 0.000 1.422 247 N HN -0.090 nan 8.380 nan 0.000 0.489 248 S N 1.545 117.128 115.700 -0.195 0.000 2.585 248 S HA 0.205 4.673 4.470 -0.003 0.000 0.273 248 S C -1.229 173.514 174.600 0.239 0.000 1.339 248 S CA -1.088 57.133 58.200 0.036 0.000 1.028 248 S CB 1.262 64.519 63.200 0.095 0.000 0.906 248 S HN 0.123 nan 8.310 nan 0.000 0.528 249 P HA -0.146 nan 4.420 nan 0.000 0.216 249 P C 0.973 178.590 177.300 0.528 0.000 1.153 249 P CA 1.157 64.571 63.100 0.524 0.000 0.858 249 P CB -0.045 31.980 31.700 0.543 0.000 0.789 250 Y N -1.191 119.298 120.300 0.315 0.000 2.097 250 Y HA -0.290 4.258 4.550 -0.003 0.000 0.282 250 Y C 2.534 178.396 175.900 -0.064 0.000 1.152 250 Y CA 1.626 59.687 58.100 -0.065 0.000 1.136 250 Y CB -1.197 37.097 38.460 -0.277 0.000 0.975 250 Y HN -0.110 nan 8.280 nan 0.000 0.498 251 Y N -0.472 119.815 120.300 -0.021 0.000 2.053 251 Y HA -0.400 4.148 4.550 -0.003 0.000 0.277 251 Y C 2.148 177.966 175.900 -0.137 0.000 1.159 251 Y CA 2.337 60.326 58.100 -0.185 0.000 1.125 251 Y CB -1.097 37.193 38.460 -0.284 0.000 0.969 251 Y HN 0.206 nan 8.280 nan 0.000 0.492 252 Y N -0.193 120.199 120.300 0.154 0.000 2.165 252 Y HA -0.217 4.331 4.550 -0.003 0.000 0.286 252 Y C 2.687 178.565 175.900 -0.037 0.000 1.155 252 Y CA 1.142 59.314 58.100 0.120 0.000 1.164 252 Y CB -1.339 37.269 38.460 0.246 0.000 0.978 252 Y HN 0.275 nan 8.280 nan 0.000 0.513 253 A N -0.172 122.674 122.820 0.044 0.000 1.933 253 A HA -0.208 4.110 4.320 -0.003 0.000 0.218 253 A C 2.469 179.556 177.584 -0.828 0.000 1.175 253 A CA 2.009 53.962 52.037 -0.141 0.000 0.628 253 A CB -1.163 17.931 19.000 0.156 0.000 0.814 253 A HN 0.504 nan 8.150 nan 0.000 0.444 254 S N -1.484 113.384 115.700 -1.386 0.000 2.419 254 S HA -0.205 4.263 4.470 -0.003 0.000 0.235 254 S C 1.747 175.548 174.600 -1.333 0.000 1.019 254 S CA 1.629 58.482 58.200 -2.244 0.000 0.982 254 S CB -0.676 61.505 63.200 -1.697 0.000 0.789 254 S HN 0.621 nan 8.310 nan 0.000 0.490 255 Y N 0.712 120.597 120.300 -0.691 0.000 2.396 255 Y HA 0.418 4.966 4.550 -0.003 0.000 0.292 255 Y C 2.289 178.085 175.900 -0.172 0.000 1.128 255 Y CA 0.009 57.895 58.100 -0.356 0.000 1.194 255 Y CB -0.218 38.077 38.460 -0.275 0.000 1.124 255 Y HN 0.166 nan 8.280 nan 0.000 0.543 256 I N 0.415 121.015 120.570 0.051 0.000 2.202 256 I HA -0.312 3.856 4.170 -0.003 0.000 0.242 256 I C 1.739 177.831 176.117 -0.041 0.000 1.091 256 I CA 1.597 62.912 61.300 0.026 0.000 1.368 256 I CB -0.527 37.488 38.000 0.025 0.000 1.058 256 I HN 0.307 nan 8.210 nan 0.000 0.410 257 N N 1.249 119.889 118.700 -0.100 0.000 2.007 257 N HA -0.182 4.556 4.740 -0.003 0.000 0.197 257 N C -0.976 174.531 175.510 -0.005 0.000 1.050 257 N CA 1.674 54.718 53.050 -0.009 0.000 0.856 257 N CB -1.155 37.407 38.487 0.124 0.000 1.050 257 N HN 0.289 nan 8.380 nan 0.000 0.423 258 P HA -0.148 nan 4.420 nan 0.000 0.220 258 P C 0.945 178.232 177.300 -0.021 0.000 1.148 258 P CA 1.435 64.527 63.100 -0.013 0.000 0.803 258 P CB 0.113 31.795 31.700 -0.031 0.000 0.782 259 E N 0.468 120.656 120.200 -0.019 0.000 2.046 259 E HA -0.130 4.218 4.350 -0.003 0.000 0.190 259 E C 1.819 178.411 176.600 -0.014 0.000 0.982 259 E CA 1.088 57.489 56.400 0.001 0.000 0.800 259 E CB -1.000 28.723 29.700 0.038 0.000 0.756 259 E HN 0.022 nan 8.360 nan 0.000 0.449 260 I N 1.432 121.988 120.570 -0.023 0.000 2.252 260 I HA -0.046 4.122 4.170 -0.003 0.000 0.245 260 I C 2.387 178.480 176.117 -0.040 0.000 1.102 260 I CA 1.230 62.510 61.300 -0.033 0.000 1.385 260 I CB -1.441 36.539 38.000 -0.033 0.000 1.064 260 I HN 0.214 nan 8.210 nan 0.000 0.414 261 A N 0.693 123.489 122.820 -0.039 0.000 1.892 261 A HA -0.311 4.007 4.320 -0.003 0.000 0.218 261 A C 2.276 179.828 177.584 -0.053 0.000 1.188 261 A CA 2.529 54.530 52.037 -0.060 0.000 0.631 261 A CB -1.129 17.833 19.000 -0.063 0.000 0.822 261 A HN 0.491 nan 8.150 nan 0.000 0.447 262 N N -0.305 118.374 118.700 -0.036 0.000 2.142 262 N HA -0.147 4.591 4.740 -0.003 0.000 0.186 262 N C 1.447 176.940 175.510 -0.029 0.000 1.023 262 N CA 1.677 54.710 53.050 -0.028 0.000 0.852 262 N CB -0.379 38.098 38.487 -0.017 0.000 0.998 262 N HN 0.514 nan 8.380 nan 0.000 0.424 263 D N -0.804 119.578 120.400 -0.029 0.000 2.133 263 D HA -0.143 4.495 4.640 -0.003 0.000 0.195 263 D C 1.616 177.892 176.300 -0.039 0.000 0.997 263 D CA 1.165 55.146 54.000 -0.032 0.000 0.840 263 D CB -0.033 40.746 40.800 -0.035 0.000 0.947 263 D HN 0.197 nan 8.370 nan 0.000 0.452 264 I N 0.699 121.241 120.570 -0.047 0.000 2.202 264 I HA -0.131 4.037 4.170 -0.003 0.000 0.242 264 I C 2.312 178.401 176.117 -0.046 0.000 1.091 264 I CA 1.110 62.379 61.300 -0.053 0.000 1.368 264 I CB -0.765 37.195 38.000 -0.067 0.000 1.058 264 I HN -0.009 nan 8.210 nan 0.000 0.410 265 K N 0.062 120.435 120.400 -0.045 0.000 2.044 265 K HA -0.248 4.070 4.320 -0.003 0.000 0.210 265 K C 2.191 178.775 176.600 -0.027 0.000 1.049 265 K CA 1.523 57.789 56.287 -0.035 0.000 0.927 265 K CB -0.026 32.454 32.500 -0.033 0.000 0.713 265 K HN 0.272 nan 8.250 nan 0.000 0.443 266 Q N 0.420 120.205 119.800 -0.026 0.000 2.119 266 Q HA -0.105 4.233 4.340 -0.003 0.000 0.201 266 Q C 1.750 177.737 176.000 -0.023 0.000 0.972 266 Q CA 1.416 57.207 55.803 -0.021 0.000 0.847 266 Q CB 0.003 28.730 28.738 -0.019 0.000 0.903 266 Q HN 0.310 nan 8.270 nan 0.000 0.433 267 K N 0.567 120.950 120.400 -0.028 0.000 2.296 267 K HA -0.043 4.275 4.320 -0.003 0.000 0.200 267 K C 0.384 176.967 176.600 -0.029 0.000 1.048 267 K CA 0.281 56.550 56.287 -0.031 0.000 0.966 267 K CB -0.044 32.433 32.500 -0.039 0.000 0.754 267 K HN 0.140 nan 8.250 nan 0.000 0.466 268 N N 1.122 119.805 118.700 -0.028 0.000 2.714 268 N HA -0.105 4.633 4.740 -0.003 0.000 0.252 268 N C -2.651 172.844 175.510 -0.026 0.000 1.014 268 N CA 0.142 53.177 53.050 -0.024 0.000 0.735 268 N CB -0.423 38.054 38.487 -0.016 0.000 0.924 268 N HN 0.170 nan 8.380 nan 0.000 0.540 269 P HA 0.167 nan 4.420 nan 0.000 0.276 269 P C 0.734 178.017 177.300 -0.028 0.000 1.252 269 P CA -0.134 62.943 63.100 -0.039 0.000 0.802 269 P CB 0.727 32.395 31.700 -0.055 0.000 1.035 270 T N -2.313 112.226 114.554 -0.025 0.000 3.081 270 T HA 0.144 4.492 4.350 -0.003 0.000 0.250 270 T C 0.687 175.385 174.700 -0.003 0.000 1.100 270 T CA -0.008 62.087 62.100 -0.008 0.000 1.038 270 T CB 0.130 68.998 68.868 -0.001 0.000 0.962 270 T HN 0.532 nan 8.240 nan 0.000 0.516 271 R N 0.291 120.775 120.500 -0.027 0.000 2.563 271 R HA 0.418 4.756 4.340 -0.003 0.000 0.262 271 R C -0.585 175.676 176.300 -0.065 0.000 1.128 271 R CA -0.268 55.818 56.100 -0.023 0.000 0.969 271 R CB 1.939 32.224 30.300 -0.024 0.000 1.251 271 R HN 0.088 nan 8.270 nan 0.000 0.442 272 V N 0.219 120.108 119.914 -0.042 0.000 3.411 272 V HA 0.606 4.724 4.120 -0.003 0.000 0.287 272 V C 0.564 176.636 176.094 -0.035 0.000 1.543 272 V CA 0.684 62.944 62.300 -0.068 0.000 1.028 272 V CB 0.173 31.961 31.823 -0.059 0.000 0.840 272 V HN 1.136 nan 8.190 nan 0.000 0.435 273 G N 0.108 108.936 108.800 0.046 0.000 2.548 273 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.208 273 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.208 273 G C -1.163 173.935 174.900 0.330 0.000 1.308 273 G CA -0.243 44.945 45.100 0.145 0.000 0.924 273 G HN 0.523 nan 8.290 nan 0.000 0.540 274 W N 0.711 122.015 121.300 0.007 0.000 2.317 274 W HA 0.567 5.225 4.660 -0.003 0.000 0.327 274 W C 0.214 176.672 176.519 -0.101 0.000 1.036 274 W CA -1.152 56.175 57.345 -0.030 0.000 1.419 274 W CB 0.827 30.270 29.460 -0.028 0.000 1.253 274 W HN 0.419 nan 8.180 nan 0.000 0.392 275 V N 6.702 126.660 119.914 0.075 0.000 2.318 275 V HA 0.259 4.377 4.120 -0.003 0.000 0.271 275 V C -0.093 175.952 176.094 -0.082 0.000 1.030 275 V CA -0.737 61.551 62.300 -0.020 0.000 0.844 275 V CB 0.336 32.150 31.823 -0.016 0.000 1.015 275 V HN 0.113 nan 8.190 nan 0.000 0.460 276 I N 5.861 126.321 120.570 -0.183 0.000 2.328 276 I HA 0.491 4.659 4.170 -0.003 0.000 0.287 276 I C 0.184 176.280 176.117 -0.035 0.000 1.012 276 I CA -0.185 60.984 61.300 -0.218 0.000 1.195 276 I CB 1.354 38.966 38.000 -0.647 0.000 1.350 276 I HN 0.772 nan 8.210 nan 0.000 0.464 277 Q N 3.573 123.405 119.800 0.053 0.000 2.387 277 Q HA 0.638 4.976 4.340 -0.003 0.000 0.273 277 Q C -1.356 174.767 176.000 0.205 0.000 1.089 277 Q CA -1.075 54.810 55.803 0.137 0.000 0.824 277 Q CB 2.147 30.973 28.738 0.145 0.000 1.367 277 Q HN 0.365 nan 8.270 nan 0.000 0.443 278 D N 0.606 121.164 120.400 0.262 0.000 2.329 278 D HA 0.141 4.779 4.640 -0.003 0.000 0.246 278 D C -0.653 175.865 176.300 0.364 0.000 1.111 278 D CA 0.137 54.305 54.000 0.281 0.000 0.941 278 D CB 0.261 41.296 40.800 0.391 0.000 1.169 278 D HN 0.589 nan 8.370 nan 0.000 0.441 279 Y N -0.398 120.075 120.300 0.290 0.000 2.983 279 Y HA -0.218 4.330 4.550 -0.003 0.000 0.185 279 Y C 0.612 176.660 175.900 0.247 0.000 1.476 279 Y CA -0.129 58.145 58.100 0.291 0.000 0.866 279 Y CB -1.050 37.666 38.460 0.426 0.000 1.331 279 Y HN 0.302 nan 8.280 nan 0.000 0.403 280 I N 3.380 124.091 120.570 0.236 0.000 2.587 280 I HA 0.044 4.212 4.170 -0.003 0.000 0.284 280 I C 0.357 176.575 176.117 0.168 0.000 1.134 280 I CA 0.644 62.008 61.300 0.106 0.000 1.410 280 I CB -0.042 37.894 38.000 -0.108 0.000 1.392 280 I HN 0.779 nan 8.210 nan 0.000 0.545 281 N N 4.681 123.469 118.700 0.146 0.000 3.373 281 N HA 0.178 4.916 4.740 -0.003 0.000 0.275 281 N C -0.881 174.682 175.510 0.087 0.000 1.489 281 N CA -0.625 52.488 53.050 0.105 0.000 0.872 281 N CB 0.583 39.103 38.487 0.055 0.000 1.555 281 N HN 0.364 nan 8.380 nan 0.000 0.500 282 E N -1.291 118.916 120.200 0.011 0.000 2.603 282 E HA 0.178 4.526 4.350 -0.003 0.000 0.211 282 E C 0.350 176.885 176.600 -0.109 0.000 0.995 282 E CA -0.255 56.166 56.400 0.034 0.000 0.990 282 E CB 0.317 30.087 29.700 0.117 0.000 1.036 282 E HN 0.343 nan 8.360 nan 0.000 0.475 283 K N 0.267 120.456 120.400 -0.352 0.000 2.103 283 K HA -0.046 4.272 4.320 -0.003 0.000 0.204 283 K C -0.233 176.197 176.600 -0.282 0.000 1.052 283 K CA 0.843 56.864 56.287 -0.444 0.000 0.945 283 K CB 0.046 32.070 32.500 -0.794 0.000 0.722 283 K HN 0.079 nan 8.250 nan 0.000 0.443 284 W N -0.665 120.624 121.300 -0.018 0.000 2.647 284 W HA 0.441 5.099 4.660 -0.003 0.000 0.353 284 W C 1.083 177.572 176.519 -0.050 0.000 1.080 284 W CA -0.746 56.557 57.345 -0.069 0.000 1.208 284 W CB 0.415 29.797 29.460 -0.130 0.000 1.396 284 W HN -0.304 nan 8.180 nan 0.000 0.573 285 S N 0.012 115.812 115.700 0.167 0.000 2.460 285 S HA 0.164 4.632 4.470 -0.003 0.000 0.226 285 S C -1.723 172.891 174.600 0.023 0.000 1.057 285 S CA 0.094 58.333 58.200 0.065 0.000 0.948 285 S CB -1.501 61.727 63.200 0.047 0.000 0.822 285 S HN 0.433 nan 8.310 nan 0.000 0.512 286 P HA 0.501 nan 4.420 nan 0.000 0.294 286 P C -1.295 175.965 177.300 -0.065 0.000 1.294 286 P CA -0.329 62.753 63.100 -0.031 0.000 0.827 286 P CB 0.879 32.561 31.700 -0.029 0.000 0.992 287 L N 3.648 124.762 121.223 -0.181 0.000 2.255 287 L HA 0.182 4.520 4.340 -0.003 0.000 0.289 287 L C 1.667 178.254 176.870 -0.472 0.000 1.046 287 L CA -0.802 53.797 54.840 -0.402 0.000 0.816 287 L CB 1.202 42.859 42.059 -0.669 0.000 1.197 287 L HN 0.317 nan 8.230 nan 0.000 0.427 288 L N 5.053 126.107 121.223 -0.282 0.000 1.990 288 L HA -0.256 4.082 4.340 -0.003 0.000 0.213 288 L C 2.369 179.097 176.870 -0.237 0.000 1.072 288 L CA 2.291 57.035 54.840 -0.160 0.000 0.755 288 L CB -0.664 41.407 42.059 0.020 0.000 0.889 288 L HN 0.665 nan 8.230 nan 0.000 0.432 289 Y N -0.973 119.220 120.300 -0.178 0.000 2.207 289 Y HA -0.244 4.304 4.550 -0.003 0.000 0.287 289 Y C 2.637 178.217 175.900 -0.533 0.000 1.156 289 Y CA 1.525 59.439 58.100 -0.311 0.000 1.182 289 Y CB -1.508 36.783 38.460 -0.282 0.000 0.979 289 Y HN 0.441 nan 8.280 nan 0.000 0.521 290 Q N 0.516 119.798 119.800 -0.864 0.000 2.050 290 Q HA -0.201 4.137 4.340 -0.003 0.000 0.202 290 Q C 1.927 177.602 176.000 -0.543 0.000 0.980 290 Q CA 1.905 57.139 55.803 -0.948 0.000 0.840 290 Q CB -0.006 28.306 28.738 -0.711 0.000 0.898 290 Q HN 0.506 nan 8.270 nan 0.000 0.424 291 E N 0.123 120.103 120.200 -0.366 0.000 2.106 291 E HA -0.148 4.200 4.350 -0.003 0.000 0.192 291 E C 2.139 178.618 176.600 -0.201 0.000 0.984 291 E CA 1.188 57.459 56.400 -0.215 0.000 0.806 291 E CB -0.618 28.985 29.700 -0.162 0.000 0.750 291 E HN 0.402 nan 8.360 nan 0.000 0.458 292 V N 0.951 120.725 119.914 -0.234 0.000 2.295 292 V HA -0.235 3.883 4.120 -0.003 0.000 0.246 292 V C 2.175 178.091 176.094 -0.298 0.000 1.049 292 V CA 1.428 63.601 62.300 -0.212 0.000 1.024 292 V CB -0.441 31.290 31.823 -0.154 0.000 0.648 292 V HN 0.159 nan 8.190 nan 0.000 0.447 293 I N 0.024 120.293 120.570 -0.501 0.000 2.163 293 I HA -0.252 3.916 4.170 -0.003 0.000 0.243 293 I C 2.935 178.894 176.117 -0.264 0.000 1.085 293 I CA 2.221 63.121 61.300 -0.666 0.000 1.347 293 I CB -0.484 36.930 38.000 -0.976 0.000 1.044 293 I HN 0.254 nan 8.210 nan 0.000 0.408 294 R N 0.638 121.046 120.500 -0.154 0.000 2.152 294 R HA -0.103 4.235 4.340 -0.003 0.000 0.232 294 R C 2.226 178.514 176.300 -0.019 0.000 1.117 294 R CA 1.192 57.285 56.100 -0.013 0.000 0.981 294 R CB -0.387 29.919 30.300 0.010 0.000 0.870 294 R HN 0.368 nan 8.270 nan 0.000 0.451 295 A N 1.085 123.871 122.820 -0.057 0.000 2.248 295 A HA -0.082 4.236 4.320 -0.003 0.000 0.210 295 A C 1.177 178.767 177.584 0.010 0.000 1.174 295 A CA 0.879 52.899 52.037 -0.028 0.000 0.750 295 A CB -0.236 18.737 19.000 -0.044 0.000 0.780 295 A HN 0.264 nan 8.150 nan 0.000 0.478 296 N N 0.523 119.240 118.700 0.027 0.000 2.398 296 N HA -0.070 4.668 4.740 -0.003 0.000 0.188 296 N C 1.406 176.972 175.510 0.094 0.000 1.122 296 N CA 0.884 53.988 53.050 0.091 0.000 0.866 296 N CB -0.019 38.568 38.487 0.168 0.000 0.970 296 N HN 0.783 nan 8.380 nan 0.000 0.462 297 K N 0.865 121.306 120.400 0.068 0.000 2.089 297 K HA -0.165 4.153 4.320 -0.003 0.000 0.210 297 K C 1.897 178.532 176.600 0.058 0.000 1.048 297 K CA 1.898 58.223 56.287 0.064 0.000 0.926 297 K CB -0.535 31.993 32.500 0.046 0.000 0.714 297 K HN 0.087 nan 8.250 nan 0.000 0.448 298 S N 1.430 117.160 115.700 0.050 0.000 2.442 298 S HA -0.067 4.401 4.470 -0.003 0.000 0.236 298 S C 1.985 176.619 174.600 0.056 0.000 1.007 298 S CA 0.852 59.079 58.200 0.045 0.000 0.965 298 S CB -0.540 62.681 63.200 0.036 0.000 0.773 298 S HN 0.337 nan 8.310 nan 0.000 0.504 299 L N 0.425 121.692 121.223 0.075 0.000 2.313 299 L HA 0.161 4.499 4.340 -0.003 0.000 0.214 299 L C 0.915 177.833 176.870 0.079 0.000 1.119 299 L CA 0.150 55.041 54.840 0.085 0.000 0.809 299 L CB -0.359 41.769 42.059 0.115 0.000 0.933 299 L HN 0.308 nan 8.230 nan 0.000 0.449 300 I N 0.000 120.616 120.570 0.076 0.000 2.984 300 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 300 I CA 0.000 61.342 61.300 0.069 0.000 1.566 300 I CB 0.000 38.045 38.000 0.075 0.000 1.214 300 I HN 0.000 nan 8.210 nan 0.000 0.494