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 3n5o_1_B DATA FIRST_RESID 3 DATA SEQUENCE TPNFELYGYF RSSCSGRLRI AFHLKSIPYT RHPVNLLXXX XXXXXXXXXX DATA SEQUENCE XXNTVPLLVV SNINNTVSPS SASFSIGQSL AALEYLEEAL PTNARPLLPP DATA SEQUENCE ISNPVARAHV RTICNIIACD VQPVTNLKIQ KKVKALDGDP TVWSRDLATQ DATA SEQUENCE GFGAVEKLLE LSAGRFCVGD EITLADVCLV PAVWAAERVG MDLARFPITK DATA SEQUENCE RVFEEMLKEE AVQKAHWQKQ EDTPEDLRA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.702 174.700 0.003 0.000 1.109 3 T CA 0.000 62.107 62.100 0.011 0.000 1.349 3 T CB 0.000 68.874 68.868 0.010 0.000 0.612 4 P HA 0.333 nan 4.420 nan 0.000 0.275 4 P C 0.504 177.784 177.300 -0.034 0.000 1.228 4 P CA -0.328 62.777 63.100 0.009 0.000 0.786 4 P CB 0.833 32.551 31.700 0.030 0.000 0.927 5 N N 0.751 119.414 118.700 -0.061 0.000 2.094 5 N HA -0.098 4.610 4.740 -0.053 0.000 0.191 5 N C 0.052 175.232 175.510 -0.550 0.000 1.023 5 N CA 1.354 54.233 53.050 -0.286 0.000 0.857 5 N CB -0.392 37.956 38.487 -0.232 0.000 1.013 5 N HN 0.433 nan 8.380 nan 0.000 0.426 6 F N -0.299 119.710 119.950 0.099 0.000 2.539 6 F HA 0.359 4.854 4.527 -0.053 0.000 0.318 6 F C -0.070 175.763 175.800 0.056 0.000 1.135 6 F CA -0.987 57.074 58.000 0.101 0.000 0.915 6 F CB 2.026 41.118 39.000 0.154 0.000 1.176 6 F HN -0.242 nan 8.300 nan 0.000 0.440 7 E N 3.286 123.631 120.200 0.242 0.000 2.218 7 E HA 0.536 4.854 4.350 -0.053 0.000 0.263 7 E C -1.925 174.811 176.600 0.227 0.000 0.879 7 E CA -0.969 55.544 56.400 0.187 0.000 0.762 7 E CB 1.728 31.514 29.700 0.144 0.000 1.166 7 E HN 0.583 nan 8.360 nan 0.000 0.415 8 L N 5.842 127.193 121.223 0.214 0.000 2.262 8 L HA 0.364 4.673 4.340 -0.053 0.000 0.288 8 L C -1.614 175.365 176.870 0.183 0.000 1.035 8 L CA -0.426 54.545 54.840 0.218 0.000 0.820 8 L CB 0.278 42.423 42.059 0.145 0.000 1.204 8 L HN 0.521 nan 8.230 nan 0.000 0.424 9 Y N 4.687 125.054 120.300 0.110 0.000 2.584 9 Y HA 0.573 5.091 4.550 -0.054 0.000 0.351 9 Y C 1.031 177.019 175.900 0.147 0.000 1.030 9 Y CA 0.478 58.639 58.100 0.102 0.000 1.332 9 Y CB 0.629 39.073 38.460 -0.026 0.000 1.148 9 Y HN 0.721 nan 8.280 nan 0.000 0.528 10 G N 1.922 110.891 108.800 0.282 0.000 2.798 10 G HA2 0.524 4.452 3.960 -0.053 0.000 0.286 10 G HA3 0.524 4.452 3.960 -0.053 0.000 0.286 10 G C -2.470 172.643 174.900 0.355 0.000 1.389 10 G CA -0.805 44.464 45.100 0.283 0.000 0.894 10 G HN 0.307 nan 8.290 nan 0.000 0.488 11 Y N 0.163 120.568 120.300 0.175 0.000 2.479 11 Y HA 0.385 4.908 4.550 -0.046 0.000 0.338 11 Y C 0.930 176.939 175.900 0.182 0.000 1.055 11 Y CA -1.539 56.672 58.100 0.185 0.000 1.023 11 Y CB 1.403 39.926 38.460 0.105 0.000 1.287 11 Y HN 0.675 nan 8.280 nan 0.000 0.447 12 F N 2.997 122.706 119.950 -0.402 0.000 2.120 12 F HA -0.084 4.412 4.527 -0.052 0.000 0.300 12 F C 1.534 177.283 175.800 -0.086 0.000 1.095 12 F CA 1.751 59.638 58.000 -0.189 0.000 1.249 12 F CB -0.127 38.763 39.000 -0.184 0.000 0.995 12 F HN 0.486 nan 8.300 nan 0.000 0.480 13 R N 0.823 120.454 120.500 -1.447 0.000 2.359 13 R HA 0.154 4.462 4.340 -0.053 0.000 0.231 13 R C 0.507 176.676 176.300 -0.218 0.000 0.913 13 R CA 0.116 55.679 56.100 -0.894 0.000 1.075 13 R CB 0.034 29.573 30.300 -1.269 0.000 1.087 13 R HN 0.301 nan 8.270 nan 0.000 0.515 14 S N 0.230 115.966 115.700 0.060 0.000 2.465 14 S HA -0.002 4.436 4.470 -0.053 0.000 0.280 14 S C 1.397 176.065 174.600 0.112 0.000 1.232 14 S CA -0.144 58.145 58.200 0.148 0.000 1.066 14 S CB 1.230 64.569 63.200 0.232 0.000 0.929 14 S HN 0.406 nan 8.310 nan 0.000 0.494 15 S N 4.159 119.908 115.700 0.082 0.000 2.383 15 S HA -0.121 4.317 4.470 -0.053 0.000 0.227 15 S C 1.949 176.608 174.600 0.098 0.000 1.026 15 S CA 1.209 59.473 58.200 0.107 0.000 0.981 15 S CB -1.080 62.160 63.200 0.066 0.000 0.818 15 S HN 0.821 nan 8.310 nan 0.000 0.472 16 C N 1.690 121.034 119.300 0.074 0.000 2.440 16 C HA 0.074 4.502 4.460 -0.053 0.000 0.278 16 C C 3.247 178.289 174.990 0.087 0.000 1.295 16 C CA 0.900 59.954 59.018 0.060 0.000 1.738 16 C CB -1.618 26.148 27.740 0.043 0.000 1.987 16 C HN 0.662 nan 8.230 nan 0.000 0.492 17 S N 0.838 116.613 115.700 0.124 0.000 2.368 17 S HA -0.068 4.371 4.470 -0.053 0.000 0.225 17 S C 2.116 176.821 174.600 0.176 0.000 1.030 17 S CA 1.502 59.796 58.200 0.156 0.000 0.999 17 S CB -0.674 62.645 63.200 0.198 0.000 0.844 17 S HN 0.760 nan 8.310 nan 0.000 0.459 18 G N 1.809 110.734 108.800 0.208 0.000 2.422 18 G HA2 -0.213 3.715 3.960 -0.053 0.000 0.218 18 G HA3 -0.213 3.715 3.960 -0.053 0.000 0.218 18 G C 1.460 176.478 174.900 0.196 0.000 1.146 18 G CA 0.492 45.764 45.100 0.286 0.000 0.769 18 G HN 0.415 nan 8.290 nan 0.000 0.547 19 R N -0.217 120.348 120.500 0.108 0.000 2.083 19 R HA 0.015 4.323 4.340 -0.053 0.000 0.237 19 R C 2.585 178.894 176.300 0.015 0.000 1.137 19 R CA 1.189 57.310 56.100 0.035 0.000 0.951 19 R CB -0.500 29.799 30.300 -0.002 0.000 0.851 19 R HN 0.331 nan 8.270 nan 0.000 0.434 20 L N 0.128 121.368 121.223 0.027 0.000 2.093 20 L HA -0.119 4.189 4.340 -0.053 0.000 0.208 20 L C 2.606 179.517 176.870 0.069 0.000 1.085 20 L CA 1.216 56.045 54.840 -0.019 0.000 0.755 20 L CB -0.373 41.714 42.059 0.046 0.000 0.904 20 L HN 0.170 nan 8.230 nan 0.000 0.435 21 R N 0.239 120.826 120.500 0.145 0.000 2.083 21 R HA -0.156 4.152 4.340 -0.053 0.000 0.237 21 R C 2.268 178.743 176.300 0.292 0.000 1.137 21 R CA 1.459 57.699 56.100 0.234 0.000 0.951 21 R CB -0.489 30.024 30.300 0.355 0.000 0.851 21 R HN 0.328 nan 8.270 nan 0.000 0.434 22 I N 0.683 121.390 120.570 0.229 0.000 2.179 22 I HA -0.276 3.863 4.170 -0.053 0.000 0.242 22 I C 2.682 178.852 176.117 0.089 0.000 1.088 22 I CA 1.303 62.716 61.300 0.187 0.000 1.357 22 I CB -0.439 37.625 38.000 0.107 0.000 1.051 22 I HN 0.199 nan 8.210 nan 0.000 0.409 23 A N 0.754 123.554 122.820 -0.033 0.000 1.877 23 A HA -0.215 4.073 4.320 -0.053 0.000 0.216 23 A C 2.109 179.584 177.584 -0.182 0.000 1.186 23 A CA 1.580 53.520 52.037 -0.162 0.000 0.620 23 A CB -1.039 17.775 19.000 -0.310 0.000 0.822 23 A HN 0.312 nan 8.150 nan 0.000 0.443 24 F N -0.234 119.601 119.950 -0.192 0.000 2.126 24 F HA -0.190 4.304 4.527 -0.054 0.000 0.299 24 F C 2.623 178.351 175.800 -0.121 0.000 1.096 24 F CA 1.839 59.694 58.000 -0.243 0.000 1.255 24 F CB -0.522 38.206 39.000 -0.453 0.000 0.997 24 F HN 0.338 nan 8.300 nan 0.000 0.479 25 H N -0.375 118.835 119.070 0.233 0.000 2.357 25 H HA -0.050 4.474 4.556 -0.053 0.000 0.301 25 H C 2.512 177.894 175.328 0.091 0.000 1.082 25 H CA 1.454 57.606 56.048 0.172 0.000 1.342 25 H CB -0.711 29.152 29.762 0.169 0.000 1.389 25 H HN 0.258 nan 8.280 nan 0.000 0.511 26 L N 0.551 121.870 121.223 0.160 0.000 2.083 26 L HA -0.178 4.130 4.340 -0.053 0.000 0.209 26 L C 1.966 178.851 176.870 0.025 0.000 1.083 26 L CA 1.380 56.255 54.840 0.059 0.000 0.752 26 L CB -0.130 41.924 42.059 -0.008 0.000 0.899 26 L HN 0.167 nan 8.230 nan 0.000 0.433 27 K N -0.805 119.599 120.400 0.006 0.000 2.404 27 K HA 0.138 4.426 4.320 -0.053 0.000 0.194 27 K C 0.493 177.112 176.600 0.032 0.000 1.023 27 K CA 0.116 56.393 56.287 -0.016 0.000 1.094 27 K CB 0.482 32.929 32.500 -0.087 0.000 0.841 27 K HN 0.048 nan 8.250 nan 0.000 0.523 28 S N 1.135 116.884 115.700 0.081 0.000 3.628 28 S HA -0.163 4.276 4.470 -0.053 0.000 0.373 28 S C -0.101 174.568 174.600 0.115 0.000 0.968 28 S CA 0.446 58.710 58.200 0.107 0.000 1.215 28 S CB -1.514 61.736 63.200 0.085 0.000 0.912 28 S HN 0.322 nan 8.310 nan 0.000 0.495 29 I N 1.637 122.300 120.570 0.156 0.000 2.330 29 I HA 0.320 4.458 4.170 -0.053 0.000 0.289 29 I C -2.119 174.157 176.117 0.264 0.000 1.001 29 I CA -2.433 58.994 61.300 0.211 0.000 1.193 29 I CB 1.331 39.445 38.000 0.191 0.000 1.345 29 I HN -0.040 nan 8.210 nan 0.000 0.461 30 P HA 0.099 nan 4.420 nan 0.000 0.268 30 P C -1.447 175.949 177.300 0.159 0.000 1.205 30 P CA 0.251 63.430 63.100 0.133 0.000 0.771 30 P CB 0.264 32.027 31.700 0.104 0.000 0.858 31 Y N -1.749 118.430 120.300 -0.202 0.000 2.571 31 Y HA 0.624 5.141 4.550 -0.054 0.000 0.341 31 Y C -0.983 174.798 175.900 -0.198 0.000 1.076 31 Y CA -1.091 56.832 58.100 -0.294 0.000 1.029 31 Y CB 0.697 38.592 38.460 -0.940 0.000 1.308 31 Y HN 0.087 nan 8.280 nan 0.000 0.461 32 T N 4.144 118.622 114.554 -0.127 0.000 2.771 32 T HA 0.407 4.726 4.350 -0.053 0.000 0.291 32 T C -0.318 174.288 174.700 -0.158 0.000 0.954 32 T CA -0.738 61.254 62.100 -0.180 0.000 1.045 32 T CB 0.180 69.016 68.868 -0.053 0.000 0.917 32 T HN 0.535 nan 8.240 nan 0.000 0.484 33 R N 2.320 122.663 120.500 -0.261 0.000 2.308 33 R HA 0.315 4.623 4.340 -0.053 0.000 0.305 33 R C -0.282 175.974 176.300 -0.073 0.000 1.053 33 R CA -0.548 55.486 56.100 -0.110 0.000 0.957 33 R CB 0.606 30.817 30.300 -0.148 0.000 1.022 33 R HN 0.696 nan 8.270 nan 0.000 0.461 34 H N 3.760 122.743 119.070 -0.145 0.000 2.716 34 H HA 0.268 4.792 4.556 -0.054 0.000 0.260 34 H C -2.329 172.921 175.328 -0.130 0.000 1.280 34 H CA -2.113 53.771 56.048 -0.273 0.000 1.506 34 H CB 0.937 30.240 29.762 -0.765 0.000 1.514 34 H HN 0.397 nan 8.280 nan 0.000 0.502 35 P HA 0.030 nan 4.420 nan 0.000 0.271 35 P C -0.675 176.778 177.300 0.254 0.000 1.218 35 P CA -0.204 62.999 63.100 0.172 0.000 0.780 35 P CB 1.984 33.751 31.700 0.113 0.000 0.901 36 V N 1.053 121.159 119.914 0.320 0.000 2.540 36 V HA 0.462 4.551 4.120 -0.053 0.000 0.302 36 V C 0.943 177.208 176.094 0.285 0.000 1.035 36 V CA -0.678 61.797 62.300 0.292 0.000 0.873 36 V CB 1.077 33.064 31.823 0.273 0.000 0.992 36 V HN 0.744 nan 8.190 nan 0.000 0.428 37 N N 2.524 121.348 118.700 0.206 0.000 2.482 37 N HA 0.388 5.096 4.740 -0.053 0.000 0.260 37 N C 1.062 176.596 175.510 0.040 0.000 1.236 37 N CA 0.221 53.380 53.050 0.182 0.000 0.938 37 N CB 0.614 39.186 38.487 0.141 0.000 1.128 37 N HN 0.844 nan 8.380 nan 0.000 0.448 38 L N 0.082 121.297 121.223 -0.014 0.000 1.997 38 L HA 0.069 4.378 4.340 -0.053 0.000 0.216 38 L C 1.242 178.063 176.870 -0.082 0.000 1.074 38 L CA 2.451 57.193 54.840 -0.165 0.000 0.763 38 L CB -0.341 41.675 42.059 -0.071 0.000 0.890 38 L HN 0.859 nan 8.230 nan 0.000 0.434 56 T N 1.233 115.756 114.554 -0.050 0.000 2.794 56 T HA 0.581 4.899 4.350 -0.053 0.000 0.296 56 T C 0.131 174.826 174.700 -0.008 0.000 0.949 56 T CA -0.035 62.044 62.100 -0.035 0.000 1.101 56 T CB 0.860 69.698 68.868 -0.049 0.000 0.905 56 T HN 0.614 nan 8.240 nan 0.000 0.516 57 V N 7.119 127.042 119.914 0.016 0.000 2.524 57 V HA 0.400 4.489 4.120 -0.053 0.000 0.297 57 V C -2.081 174.051 176.094 0.063 0.000 1.035 57 V CA -1.684 60.654 62.300 0.063 0.000 0.867 57 V CB 1.902 33.764 31.823 0.066 0.000 1.004 57 V HN 0.753 nan 8.190 nan 0.000 0.426 58 P HA 0.497 nan 4.420 nan 0.000 0.281 58 P C -1.261 176.087 177.300 0.080 0.000 1.249 58 P CA -0.524 62.646 63.100 0.116 0.000 0.810 58 P CB 2.199 33.971 31.700 0.119 0.000 1.008 59 L N 3.003 124.291 121.223 0.109 0.000 2.376 59 L HA 0.427 4.736 4.340 -0.053 0.000 0.275 59 L C -1.178 175.758 176.870 0.111 0.000 0.987 59 L CA -0.920 53.940 54.840 0.033 0.000 0.828 59 L CB 1.428 43.419 42.059 -0.112 0.000 1.249 59 L HN 0.191 nan 8.230 nan 0.000 0.409 60 L N 6.479 127.735 121.223 0.055 0.000 2.257 60 L HA 0.581 4.889 4.340 -0.053 0.000 0.290 60 L C -0.953 175.912 176.870 -0.009 0.000 1.044 60 L CA -0.094 54.806 54.840 0.099 0.000 0.810 60 L CB 1.416 43.543 42.059 0.113 0.000 1.193 60 L HN 0.408 nan 8.230 nan 0.000 0.425 61 V N 6.230 126.185 119.914 0.069 0.000 2.407 61 V HA 0.440 4.529 4.120 -0.053 0.000 0.278 61 V C -0.212 175.846 176.094 -0.059 0.000 1.037 61 V CA -0.600 61.676 62.300 -0.040 0.000 0.900 61 V CB 1.581 33.439 31.823 0.059 0.000 0.983 61 V HN 0.508 nan 8.190 nan 0.000 0.459 62 V N 4.677 124.437 119.914 -0.257 0.000 2.409 62 V HA 0.587 4.676 4.120 -0.053 0.000 0.291 62 V C 0.089 176.070 176.094 -0.188 0.000 1.020 62 V CA -0.047 62.072 62.300 -0.302 0.000 0.848 62 V CB 1.626 33.134 31.823 -0.525 0.000 0.990 62 V HN 0.944 nan 8.190 nan 0.000 0.430 63 S N 3.080 118.669 115.700 -0.185 0.000 2.709 63 S HA 0.566 5.004 4.470 -0.053 0.000 0.302 63 S C 0.135 174.693 174.600 -0.071 0.000 1.127 63 S CA -0.803 57.352 58.200 -0.076 0.000 0.905 63 S CB 1.415 64.585 63.200 -0.049 0.000 1.151 63 S HN 0.841 nan 8.310 nan 0.000 0.510 64 N N 0.129 118.817 118.700 -0.019 0.000 2.754 64 N HA -0.167 4.541 4.740 -0.053 0.000 0.248 64 N C -0.679 174.840 175.510 0.015 0.000 1.093 64 N CA 1.054 54.100 53.050 -0.007 0.000 0.699 64 N CB -1.786 36.686 38.487 -0.024 0.000 1.016 64 N HN 0.597 nan 8.380 nan 0.000 0.552 65 I N -3.554 117.045 120.570 0.048 0.000 3.023 65 I HA 0.530 4.669 4.170 -0.053 0.000 0.312 65 I C 0.429 176.586 176.117 0.066 0.000 1.056 65 I CA -1.383 59.968 61.300 0.084 0.000 1.033 65 I CB 0.990 39.097 38.000 0.178 0.000 1.233 65 I HN -0.076 nan 8.210 nan 0.000 0.462 66 N N 2.615 121.351 118.700 0.060 0.000 2.437 66 N HA 0.200 4.908 4.740 -0.053 0.000 0.243 66 N C -0.990 174.524 175.510 0.007 0.000 1.041 66 N CA -0.041 53.027 53.050 0.030 0.000 0.940 66 N CB 0.086 38.586 38.487 0.023 0.000 1.133 66 N HN 0.671 nan 8.380 nan 0.000 0.506 67 N N 2.327 121.021 118.700 -0.011 0.000 2.439 67 N HA 0.038 4.746 4.740 -0.053 0.000 0.243 67 N C 0.531 175.991 175.510 -0.085 0.000 1.088 67 N CA -0.058 52.948 53.050 -0.073 0.000 0.940 67 N CB 0.553 39.014 38.487 -0.043 0.000 1.180 67 N HN 0.647 nan 8.380 nan 0.000 0.505 68 T N -0.488 113.998 114.554 -0.113 0.000 3.085 68 T HA 0.016 4.334 4.350 -0.053 0.000 0.263 68 T C 1.557 176.202 174.700 -0.093 0.000 1.127 68 T CA 0.415 62.466 62.100 -0.083 0.000 1.103 68 T CB 0.128 68.954 68.868 -0.070 0.000 0.921 68 T HN 0.135 nan 8.240 nan 0.000 0.510 69 V N 0.684 120.518 119.914 -0.135 0.000 2.581 69 V HA 0.198 4.286 4.120 -0.053 0.000 0.240 69 V C 1.048 177.097 176.094 -0.075 0.000 1.054 69 V CA 0.634 62.867 62.300 -0.112 0.000 1.076 69 V CB 0.073 31.801 31.823 -0.158 0.000 0.748 69 V HN 0.412 nan 8.190 nan 0.000 0.474 70 S N 0.823 116.479 115.700 -0.073 0.000 2.406 70 S HA 0.361 4.800 4.470 -0.053 0.000 0.224 70 S C -2.125 172.458 174.600 -0.028 0.000 1.426 70 S CA -0.759 57.418 58.200 -0.038 0.000 1.179 70 S CB 1.420 64.608 63.200 -0.021 0.000 1.042 70 S HN 0.238 nan 8.310 nan 0.000 0.479 71 P HA -0.073 nan 4.420 nan 0.000 0.226 71 P C 1.378 178.674 177.300 -0.007 0.000 1.153 71 P CA 0.682 63.772 63.100 -0.017 0.000 0.777 71 P CB 0.003 31.694 31.700 -0.016 0.000 0.794 72 S N -2.030 113.667 115.700 -0.004 0.000 2.603 72 S HA 0.069 4.507 4.470 -0.053 0.000 0.220 72 S C 0.780 175.384 174.600 0.007 0.000 0.967 72 S CA -0.185 58.016 58.200 0.001 0.000 0.920 72 S CB -0.945 62.255 63.200 0.000 0.000 0.773 72 S HN 0.151 nan 8.310 nan 0.000 0.529 73 S N -0.076 115.630 115.700 0.009 0.000 2.503 73 S HA 0.825 5.263 4.470 -0.053 0.000 0.301 73 S C 0.103 174.721 174.600 0.030 0.000 1.087 73 S CA -0.442 57.771 58.200 0.021 0.000 1.042 73 S CB 1.799 65.016 63.200 0.028 0.000 1.043 73 S HN 0.404 nan 8.310 nan 0.000 0.489 74 A N 1.568 124.409 122.820 0.036 0.000 2.460 74 A HA 0.610 4.898 4.320 -0.053 0.000 0.258 74 A C 0.638 178.264 177.584 0.069 0.000 1.300 74 A CA 0.039 52.102 52.037 0.044 0.000 0.913 74 A CB -0.812 18.205 19.000 0.029 0.000 1.031 74 A HN 1.351 nan 8.150 nan 0.000 0.512 75 S N -0.748 115.008 115.700 0.094 0.000 2.607 75 S HA 0.873 5.312 4.470 -0.053 0.000 0.273 75 S C -0.673 174.074 174.600 0.246 0.000 1.148 75 S CA -0.610 57.667 58.200 0.128 0.000 0.833 75 S CB 1.573 64.801 63.200 0.047 0.000 1.130 75 S HN 1.135 nan 8.310 nan 0.000 0.470 76 F N -1.052 118.863 119.950 -0.059 0.000 2.779 76 F HA 0.869 5.365 4.527 -0.053 0.000 0.316 76 F C -0.941 174.812 175.800 -0.078 0.000 1.164 76 F CA -0.788 57.170 58.000 -0.070 0.000 0.924 76 F CB 1.054 40.005 39.000 -0.083 0.000 1.348 76 F HN 0.885 nan 8.300 nan 0.000 0.467 77 S N 0.792 116.373 115.700 -0.199 0.000 2.568 77 S HA 0.846 5.284 4.470 -0.053 0.000 0.293 77 S C -1.245 173.197 174.600 -0.263 0.000 1.089 77 S CA -0.739 57.264 58.200 -0.328 0.000 0.945 77 S CB 1.971 65.063 63.200 -0.180 0.000 1.077 77 S HN 0.735 nan 8.310 nan 0.000 0.485 78 I N 1.652 122.064 120.570 -0.263 0.000 2.439 78 I HA 0.463 4.602 4.170 -0.053 0.000 0.285 78 I C 0.808 176.884 176.117 -0.068 0.000 1.021 78 I CA -0.817 60.401 61.300 -0.136 0.000 1.091 78 I CB 1.944 39.844 38.000 -0.166 0.000 1.242 78 I HN 0.993 nan 8.210 nan 0.000 0.439 79 G N 5.190 113.969 108.800 -0.036 0.000 3.337 79 G HA2 0.184 4.112 3.960 -0.053 0.000 0.246 79 G HA3 0.184 4.112 3.960 -0.053 0.000 0.246 79 G C 0.275 175.170 174.900 -0.008 0.000 1.131 79 G CA 0.042 45.127 45.100 -0.025 0.000 0.773 79 G HN 0.438 nan 8.290 nan 0.000 0.544 80 Q N 0.361 120.160 119.800 -0.003 0.000 2.321 80 Q HA 0.237 4.546 4.340 -0.053 0.000 0.270 80 Q C 0.911 176.913 176.000 0.003 0.000 1.032 80 Q CA -0.267 55.538 55.803 0.002 0.000 0.784 80 Q CB 1.960 30.701 28.738 0.005 0.000 1.264 80 Q HN 0.280 nan 8.270 nan 0.000 0.448 81 S N 2.187 117.888 115.700 0.002 0.000 2.383 81 S HA -0.105 4.334 4.470 -0.053 0.000 0.227 81 S C 1.673 176.264 174.600 -0.014 0.000 1.026 81 S CA 0.831 59.029 58.200 -0.003 0.000 0.981 81 S CB -0.117 63.084 63.200 0.002 0.000 0.818 81 S HN 0.626 nan 8.310 nan 0.000 0.472 82 L N 1.337 122.551 121.223 -0.014 0.000 2.056 82 L HA -0.025 4.283 4.340 -0.053 0.000 0.207 82 L C 3.239 180.109 176.870 0.001 0.000 1.078 82 L CA 1.204 56.033 54.840 -0.018 0.000 0.749 82 L CB -0.945 41.101 42.059 -0.022 0.000 0.901 82 L HN 0.476 nan 8.230 nan 0.000 0.433 83 A N 0.147 122.977 122.820 0.018 0.000 1.902 83 A HA -0.163 4.125 4.320 -0.053 0.000 0.217 83 A C 2.539 180.172 177.584 0.081 0.000 1.181 83 A CA 1.738 53.805 52.037 0.051 0.000 0.623 83 A CB -0.633 18.398 19.000 0.053 0.000 0.818 83 A HN 0.404 nan 8.150 nan 0.000 0.443 84 A N -0.217 122.629 122.820 0.044 0.000 1.902 84 A HA -0.026 4.263 4.320 -0.053 0.000 0.217 84 A C 2.165 179.762 177.584 0.023 0.000 1.181 84 A CA 1.450 53.517 52.037 0.050 0.000 0.623 84 A CB -0.617 18.383 19.000 -0.000 0.000 0.818 84 A HN 0.470 nan 8.150 nan 0.000 0.443 85 L N -0.477 120.723 121.223 -0.040 0.000 2.042 85 L HA -0.211 4.097 4.340 -0.053 0.000 0.210 85 L C 2.626 179.460 176.870 -0.059 0.000 1.076 85 L CA 1.624 56.407 54.840 -0.096 0.000 0.749 85 L CB -0.592 41.411 42.059 -0.095 0.000 0.893 85 L HN 0.449 nan 8.230 nan 0.000 0.432 86 E N -0.888 119.311 120.200 -0.001 0.000 2.152 86 E HA -0.229 4.089 4.350 -0.053 0.000 0.192 86 E C 2.008 178.635 176.600 0.044 0.000 0.983 86 E CA 1.002 57.407 56.400 0.008 0.000 0.818 86 E CB -0.158 29.557 29.700 0.025 0.000 0.758 86 E HN 0.485 nan 8.360 nan 0.000 0.467 87 Y N 1.970 122.269 120.300 -0.002 0.000 2.181 87 Y HA -0.202 4.317 4.550 -0.052 0.000 0.288 87 Y C 2.103 178.016 175.900 0.022 0.000 1.146 87 Y CA 1.349 59.481 58.100 0.052 0.000 1.164 87 Y CB -0.294 38.241 38.460 0.125 0.000 0.982 87 Y HN -0.077 nan 8.280 nan 0.000 0.515 88 L N -0.079 121.101 121.223 -0.073 0.000 2.079 88 L HA -0.222 4.086 4.340 -0.053 0.000 0.210 88 L C 2.424 179.162 176.870 -0.219 0.000 1.081 88 L CA 1.461 56.159 54.840 -0.236 0.000 0.752 88 L CB -0.632 41.200 42.059 -0.378 0.000 0.896 88 L HN 0.249 nan 8.230 nan 0.000 0.433 89 E N 0.391 120.493 120.200 -0.163 0.000 2.077 89 E HA -0.205 4.113 4.350 -0.053 0.000 0.193 89 E C 1.986 178.510 176.600 -0.127 0.000 0.989 89 E CA 1.301 57.626 56.400 -0.125 0.000 0.800 89 E CB -0.078 29.570 29.700 -0.088 0.000 0.746 89 E HN 0.613 nan 8.360 nan 0.000 0.452 90 E N 0.116 120.221 120.200 -0.159 0.000 2.276 90 E HA 0.099 4.417 4.350 -0.053 0.000 0.193 90 E C 1.853 178.334 176.600 -0.198 0.000 0.983 90 E CA 0.527 56.843 56.400 -0.139 0.000 0.861 90 E CB 0.171 29.821 29.700 -0.084 0.000 0.817 90 E HN 0.141 nan 8.360 nan 0.000 0.485 91 A N 0.818 123.414 122.820 -0.374 0.000 2.067 91 A HA 0.049 4.337 4.320 -0.053 0.000 0.217 91 A C 1.224 178.728 177.584 -0.134 0.000 1.156 91 A CA 0.551 52.376 52.037 -0.353 0.000 0.683 91 A CB 0.089 18.657 19.000 -0.721 0.000 0.808 91 A HN 0.096 nan 8.150 nan 0.000 0.455 92 L N 0.449 121.602 121.223 -0.116 0.000 2.637 92 L HA 0.262 4.570 4.340 -0.053 0.000 0.241 92 L C -1.838 175.002 176.870 -0.050 0.000 1.398 92 L CA -1.234 53.580 54.840 -0.045 0.000 0.895 92 L CB 1.567 43.617 42.059 -0.015 0.000 1.183 92 L HN 0.101 nan 8.230 nan 0.000 0.497 93 P HA -0.114 nan 4.420 nan 0.000 0.226 93 P C 1.132 178.417 177.300 -0.025 0.000 1.153 93 P CA 1.073 64.150 63.100 -0.038 0.000 0.777 93 P CB 0.111 31.793 31.700 -0.031 0.000 0.794 94 T N -4.958 109.587 114.554 -0.015 0.000 3.086 94 T HA 0.037 4.355 4.350 -0.053 0.000 0.250 94 T C 0.863 175.560 174.700 -0.006 0.000 1.074 94 T CA -0.543 61.552 62.100 -0.008 0.000 0.988 94 T CB -0.821 68.048 68.868 0.001 0.000 0.988 94 T HN -0.015 nan 8.240 nan 0.000 0.530 95 N N 1.272 119.964 118.700 -0.013 0.000 2.293 95 N HA 0.011 4.719 4.740 -0.053 0.000 0.253 95 N C 1.464 176.966 175.510 -0.013 0.000 1.248 95 N CA 0.594 53.636 53.050 -0.013 0.000 0.845 95 N CB 0.861 39.329 38.487 -0.032 0.000 1.073 95 N HN 0.368 nan 8.380 nan 0.000 0.464 96 A N 4.432 127.249 122.820 -0.005 0.000 2.125 96 A HA -0.113 4.175 4.320 -0.053 0.000 0.219 96 A C 1.399 178.975 177.584 -0.012 0.000 1.156 96 A CA 1.032 53.067 52.037 -0.003 0.000 0.671 96 A CB -0.003 19.001 19.000 0.006 0.000 0.794 96 A HN 0.761 nan 8.150 nan 0.000 0.459 97 R N 0.557 121.043 120.500 -0.024 0.000 2.564 97 R HA 0.239 4.547 4.340 -0.053 0.000 0.282 97 R C -3.026 173.242 176.300 -0.053 0.000 1.573 97 R CA -2.080 53.998 56.100 -0.037 0.000 1.588 97 R CB 0.893 31.169 30.300 -0.040 0.000 1.154 97 R HN 0.099 nan 8.270 nan 0.000 0.606 98 P HA -0.031 nan 4.420 nan 0.000 0.264 98 P C 0.164 177.426 177.300 -0.064 0.000 1.193 98 P CA 0.261 63.329 63.100 -0.054 0.000 0.763 98 P CB 0.863 32.540 31.700 -0.039 0.000 0.810 99 L N 2.442 123.618 121.223 -0.077 0.000 2.667 99 L HA 0.245 4.553 4.340 -0.053 0.000 0.232 99 L C 0.721 177.551 176.870 -0.067 0.000 1.138 99 L CA 0.138 54.926 54.840 -0.085 0.000 0.921 99 L CB -0.189 41.806 42.059 -0.106 0.000 1.180 99 L HN 0.281 nan 8.230 nan 0.000 0.487 100 L N -0.536 120.656 121.223 -0.052 0.000 2.341 100 L HA 0.529 4.838 4.340 -0.053 0.000 0.267 100 L C -2.212 174.643 176.870 -0.024 0.000 1.009 100 L CA -2.002 52.816 54.840 -0.035 0.000 0.819 100 L CB 1.813 43.853 42.059 -0.032 0.000 1.323 100 L HN -0.215 nan 8.230 nan 0.000 0.425 101 P HA 0.093 nan 4.420 nan 0.000 0.269 101 P C -2.512 174.783 177.300 -0.008 0.000 1.217 101 P CA -0.741 62.356 63.100 -0.004 0.000 0.783 101 P CB -0.302 31.401 31.700 0.006 0.000 0.898 102 P HA -0.012 nan 4.420 nan 0.000 0.268 102 P C 0.905 178.202 177.300 -0.006 0.000 1.208 102 P CA -0.017 63.079 63.100 -0.007 0.000 0.777 102 P CB 0.248 31.945 31.700 -0.005 0.000 0.875 103 I N 2.421 122.987 120.570 -0.007 0.000 2.530 103 I HA -0.236 3.902 4.170 -0.053 0.000 0.257 103 I C 1.730 177.844 176.117 -0.004 0.000 1.179 103 I CA 1.755 63.051 61.300 -0.006 0.000 1.440 103 I CB -0.821 37.174 38.000 -0.007 0.000 1.087 103 I HN 0.324 nan 8.210 nan 0.000 0.440 104 S N -0.335 115.362 115.700 -0.003 0.000 2.555 104 S HA -0.035 4.403 4.470 -0.053 0.000 0.230 104 S C 1.239 175.838 174.600 -0.002 0.000 0.978 104 S CA 0.454 58.652 58.200 -0.002 0.000 0.934 104 S CB -0.590 62.608 63.200 -0.002 0.000 0.766 104 S HN 0.542 nan 8.310 nan 0.000 0.533 105 N N 2.040 120.739 118.700 -0.001 0.000 2.886 105 N HA 0.334 5.042 4.740 -0.053 0.000 0.285 105 N C -2.085 173.427 175.510 0.003 0.000 1.706 105 N CA -2.283 50.768 53.050 0.000 0.000 0.904 105 N CB 1.178 39.666 38.487 0.001 0.000 1.224 105 N HN 0.128 nan 8.380 nan 0.000 0.488 106 P HA -0.105 nan 4.420 nan 0.000 0.220 106 P C 1.419 178.726 177.300 0.012 0.000 1.148 106 P CA 0.607 63.711 63.100 0.006 0.000 0.803 106 P CB 0.737 32.439 31.700 0.003 0.000 0.782 107 V N 1.227 121.148 119.914 0.011 0.000 2.261 107 V HA -0.234 3.855 4.120 -0.053 0.000 0.246 107 V C 2.861 178.976 176.094 0.035 0.000 1.047 107 V CA 2.428 64.739 62.300 0.017 0.000 1.015 107 V CB -1.692 30.131 31.823 0.000 0.000 0.642 107 V HN 0.115 nan 8.190 nan 0.000 0.446 108 A N -0.336 122.498 122.820 0.024 0.000 1.969 108 A HA -0.195 4.093 4.320 -0.053 0.000 0.218 108 A C 2.351 179.971 177.584 0.060 0.000 1.169 108 A CA 1.616 53.678 52.037 0.043 0.000 0.635 108 A CB -0.465 18.548 19.000 0.021 0.000 0.810 108 A HN 0.514 nan 8.150 nan 0.000 0.445 109 R N -0.465 120.054 120.500 0.033 0.000 2.081 109 R HA -0.080 4.229 4.340 -0.053 0.000 0.235 109 R C 2.479 178.792 176.300 0.022 0.000 1.131 109 R CA 1.242 57.354 56.100 0.019 0.000 0.960 109 R CB -0.442 29.861 30.300 0.006 0.000 0.856 109 R HN 0.508 nan 8.270 nan 0.000 0.436 110 A N 0.202 123.042 122.820 0.034 0.000 1.902 110 A HA -0.222 4.066 4.320 -0.053 0.000 0.217 110 A C 1.886 179.495 177.584 0.043 0.000 1.181 110 A CA 1.693 53.748 52.037 0.030 0.000 0.623 110 A CB -0.676 18.345 19.000 0.034 0.000 0.818 110 A HN 0.363 nan 8.150 nan 0.000 0.443 111 H N -0.474 118.585 119.070 -0.018 0.000 2.353 111 H HA -0.077 4.447 4.556 -0.052 0.000 0.300 111 H C 1.933 177.246 175.328 -0.026 0.000 1.090 111 H CA 1.883 57.919 56.048 -0.020 0.000 1.327 111 H CB -0.150 29.605 29.762 -0.012 0.000 1.383 111 H HN 0.140 nan 8.280 nan 0.000 0.508 112 V N 0.627 120.562 119.914 0.034 0.000 2.287 112 V HA -0.289 3.799 4.120 -0.053 0.000 0.248 112 V C 2.482 178.530 176.094 -0.076 0.000 1.053 112 V CA 2.309 64.593 62.300 -0.027 0.000 1.027 112 V CB -0.404 31.417 31.823 -0.004 0.000 0.646 112 V HN 0.435 nan 8.190 nan 0.000 0.447 113 R N -0.612 119.853 120.500 -0.058 0.000 2.115 113 R HA -0.108 4.200 4.340 -0.053 0.000 0.230 113 R C 2.371 178.615 176.300 -0.094 0.000 1.111 113 R CA 1.704 57.765 56.100 -0.065 0.000 0.976 113 R CB -0.541 29.733 30.300 -0.042 0.000 0.870 113 R HN 0.530 nan 8.270 nan 0.000 0.445 114 T N 1.341 115.822 114.554 -0.122 0.000 2.777 114 T HA -0.080 4.238 4.350 -0.053 0.000 0.266 114 T C 1.886 176.473 174.700 -0.188 0.000 1.040 114 T CA 1.086 63.095 62.100 -0.152 0.000 1.141 114 T CB -0.102 68.657 68.868 -0.181 0.000 0.868 114 T HN 0.131 nan 8.240 nan 0.000 0.444 115 I N 0.869 121.299 120.570 -0.233 0.000 2.179 115 I HA -0.204 3.935 4.170 -0.053 0.000 0.242 115 I C 2.675 178.680 176.117 -0.185 0.000 1.088 115 I CA 0.884 62.050 61.300 -0.223 0.000 1.357 115 I CB -0.482 37.392 38.000 -0.210 0.000 1.051 115 I HN 0.321 nan 8.210 nan 0.000 0.409 116 C N 0.491 119.703 119.300 -0.146 0.000 2.413 116 C HA -0.168 4.260 4.460 -0.053 0.000 0.276 116 C C 2.597 177.514 174.990 -0.122 0.000 1.248 116 C CA 0.963 59.907 59.018 -0.124 0.000 1.742 116 C CB -1.506 26.178 27.740 -0.093 0.000 2.017 116 C HN 0.541 nan 8.230 nan 0.000 0.481 117 N N 0.581 119.212 118.700 -0.115 0.000 2.270 117 N HA 0.024 4.733 4.740 -0.053 0.000 0.181 117 N C 1.614 177.054 175.510 -0.117 0.000 1.016 117 N CA 1.017 54.008 53.050 -0.100 0.000 0.870 117 N CB -0.179 38.259 38.487 -0.082 0.000 0.979 117 N HN 0.522 nan 8.380 nan 0.000 0.431 118 I N 1.284 121.764 120.570 -0.149 0.000 2.208 118 I HA -0.275 3.864 4.170 -0.053 0.000 0.245 118 I C 2.096 178.097 176.117 -0.192 0.000 1.097 118 I CA 1.216 62.413 61.300 -0.172 0.000 1.363 118 I CB -0.129 37.743 38.000 -0.214 0.000 1.051 118 I HN 0.072 nan 8.210 nan 0.000 0.413 119 I N 0.243 120.683 120.570 -0.216 0.000 2.277 119 I HA -0.181 3.957 4.170 -0.053 0.000 0.243 119 I C 2.631 178.667 176.117 -0.134 0.000 1.094 119 I CA 1.206 62.372 61.300 -0.224 0.000 1.393 119 I CB -0.350 37.498 38.000 -0.253 0.000 1.078 119 I HN 0.128 nan 8.210 nan 0.000 0.417 120 A N -0.740 122.015 122.820 -0.108 0.000 2.067 120 A HA -0.115 4.174 4.320 -0.053 0.000 0.217 120 A C 2.224 179.775 177.584 -0.054 0.000 1.156 120 A CA 1.108 53.103 52.037 -0.070 0.000 0.683 120 A CB -0.689 18.275 19.000 -0.060 0.000 0.808 120 A HN 0.524 nan 8.150 nan 0.000 0.455 121 C N -1.376 117.886 119.300 -0.063 0.000 2.469 121 C HA 0.148 4.576 4.460 -0.053 0.000 0.309 121 C C 1.654 176.615 174.990 -0.048 0.000 1.385 121 C CA 0.607 59.596 59.018 -0.048 0.000 1.890 121 C CB -0.411 27.299 27.740 -0.050 0.000 2.245 121 C HN 0.570 nan 8.230 nan 0.000 0.530 122 D N 0.190 120.547 120.400 -0.071 0.000 2.379 122 D HA 0.132 4.741 4.640 -0.053 0.000 0.208 122 D C 1.660 177.916 176.300 -0.073 0.000 1.065 122 D CA 0.589 54.545 54.000 -0.072 0.000 0.848 122 D CB 0.412 41.160 40.800 -0.088 0.000 0.949 122 D HN 0.292 nan 8.370 nan 0.000 0.509 123 V N 0.039 119.909 119.914 -0.075 0.000 3.001 123 V HA -0.024 4.064 4.120 -0.053 0.000 0.228 123 V C 2.097 178.185 176.094 -0.011 0.000 1.204 123 V CA 0.121 62.390 62.300 -0.053 0.000 1.247 123 V CB -0.074 31.697 31.823 -0.086 0.000 1.093 123 V HN -0.014 nan 8.190 nan 0.000 0.504 124 Q N 0.749 120.537 119.800 -0.020 0.000 2.096 124 Q HA -0.169 4.139 4.340 -0.053 0.000 0.204 124 Q C -0.345 175.668 176.000 0.021 0.000 0.982 124 Q CA 2.445 58.250 55.803 0.003 0.000 0.850 124 Q CB -1.220 27.512 28.738 -0.009 0.000 0.901 124 Q HN 0.453 nan 8.270 nan 0.000 0.422 125 P HA -0.065 nan 4.420 nan 0.000 0.225 125 P C 1.124 178.465 177.300 0.068 0.000 1.156 125 P CA 1.210 64.328 63.100 0.030 0.000 0.787 125 P CB -0.083 31.627 31.700 0.016 0.000 0.802 126 V N -4.215 115.753 119.914 0.090 0.000 3.647 126 V HA 0.177 4.265 4.120 -0.053 0.000 0.279 126 V C 1.106 177.377 176.094 0.294 0.000 1.314 126 V CA 1.213 63.627 62.300 0.189 0.000 1.125 126 V CB -1.289 30.609 31.823 0.127 0.000 0.907 126 V HN 0.155 nan 8.190 nan 0.000 0.434 127 T N -1.796 112.863 114.554 0.175 0.000 3.275 127 T HA 0.271 4.589 4.350 -0.053 0.000 0.298 127 T C 0.456 175.212 174.700 0.094 0.000 0.988 127 T CA 0.038 62.245 62.100 0.178 0.000 0.936 127 T CB -0.465 68.479 68.868 0.126 0.000 1.159 127 T HN 0.625 nan 8.240 nan 0.000 0.519 128 N N 1.081 119.821 118.700 0.066 0.000 2.418 128 N HA 0.271 4.979 4.740 -0.053 0.000 0.283 128 N C 1.092 176.600 175.510 -0.003 0.000 1.267 128 N CA -1.038 52.025 53.050 0.023 0.000 0.975 128 N CB 0.312 38.807 38.487 0.015 0.000 1.167 128 N HN 0.022 nan 8.380 nan 0.000 0.581 129 L N -0.150 121.058 121.223 -0.024 0.000 2.027 129 L HA 0.002 4.311 4.340 -0.053 0.000 0.206 129 L C 2.316 179.154 176.870 -0.053 0.000 1.074 129 L CA 1.874 56.688 54.840 -0.043 0.000 0.745 129 L CB -1.047 40.977 42.059 -0.060 0.000 0.898 129 L HN 0.831 nan 8.230 nan 0.000 0.433 130 K N -0.608 119.764 120.400 -0.047 0.000 2.020 130 K HA -0.208 4.080 4.320 -0.053 0.000 0.212 130 K C 1.971 178.529 176.600 -0.071 0.000 1.050 130 K CA 2.039 58.295 56.287 -0.052 0.000 0.929 130 K CB -0.129 32.349 32.500 -0.037 0.000 0.714 130 K HN 0.321 nan 8.250 nan 0.000 0.443 131 I N 1.519 122.054 120.570 -0.059 0.000 2.353 131 I HA -0.187 3.951 4.170 -0.053 0.000 0.248 131 I C 2.319 178.300 176.117 -0.227 0.000 1.119 131 I CA 1.302 62.542 61.300 -0.100 0.000 1.417 131 I CB -1.206 36.802 38.000 0.014 0.000 1.078 131 I HN 0.351 nan 8.210 nan 0.000 0.421 132 Q N 0.746 120.450 119.800 -0.160 0.000 2.135 132 Q HA -0.229 4.080 4.340 -0.053 0.000 0.204 132 Q C 2.174 178.058 176.000 -0.194 0.000 0.981 132 Q CA 1.536 57.222 55.803 -0.195 0.000 0.856 132 Q CB -0.089 28.599 28.738 -0.083 0.000 0.902 132 Q HN 0.502 nan 8.270 nan 0.000 0.425 133 K N 0.643 120.959 120.400 -0.141 0.000 2.057 133 K HA -0.112 4.176 4.320 -0.053 0.000 0.206 133 K C 1.995 178.505 176.600 -0.150 0.000 1.050 133 K CA 0.974 57.189 56.287 -0.121 0.000 0.935 133 K CB 0.027 32.476 32.500 -0.086 0.000 0.715 133 K HN 0.063 nan 8.250 nan 0.000 0.439 134 K N 0.531 120.823 120.400 -0.180 0.000 2.147 134 K HA -0.094 4.195 4.320 -0.053 0.000 0.205 134 K C 2.019 178.456 176.600 -0.271 0.000 1.049 134 K CA 1.006 57.177 56.287 -0.193 0.000 0.936 134 K CB -0.003 32.388 32.500 -0.182 0.000 0.722 134 K HN -0.043 nan 8.250 nan 0.000 0.446 135 V N 1.400 121.066 119.914 -0.413 0.000 2.307 135 V HA -0.214 3.874 4.120 -0.053 0.000 0.245 135 V C 2.214 178.147 176.094 -0.268 0.000 1.045 135 V CA 1.583 63.576 62.300 -0.512 0.000 1.024 135 V CB -0.298 31.016 31.823 -0.849 0.000 0.651 135 V HN 0.191 nan 8.190 nan 0.000 0.449 136 K N 1.071 121.349 120.400 -0.203 0.000 2.147 136 K HA -0.054 4.234 4.320 -0.053 0.000 0.205 136 K C 2.016 178.558 176.600 -0.097 0.000 1.049 136 K CA 1.574 57.790 56.287 -0.119 0.000 0.936 136 K CB -0.703 31.743 32.500 -0.090 0.000 0.722 136 K HN 0.405 nan 8.250 nan 0.000 0.446 137 A N 0.253 123.008 122.820 -0.108 0.000 2.019 137 A HA -0.054 4.235 4.320 -0.053 0.000 0.219 137 A C 1.802 179.343 177.584 -0.071 0.000 1.164 137 A CA 1.166 53.155 52.037 -0.080 0.000 0.644 137 A CB -0.510 18.442 19.000 -0.079 0.000 0.805 137 A HN 0.306 nan 8.150 nan 0.000 0.449 138 L N -0.814 120.355 121.223 -0.091 0.000 2.627 138 L HA 0.009 4.318 4.340 -0.053 0.000 0.233 138 L C 0.573 177.415 176.870 -0.047 0.000 1.144 138 L CA 0.478 55.278 54.840 -0.067 0.000 0.892 138 L CB -0.446 41.565 42.059 -0.081 0.000 1.039 138 L HN 0.407 nan 8.230 nan 0.000 0.442 139 D N 0.452 120.823 120.400 -0.048 0.000 2.870 139 D HA -0.137 4.471 4.640 -0.053 0.000 0.228 139 D C 0.633 176.919 176.300 -0.023 0.000 1.147 139 D CA 0.883 54.865 54.000 -0.031 0.000 0.757 139 D CB -0.664 40.126 40.800 -0.017 0.000 1.091 139 D HN 0.440 nan 8.370 nan 0.000 0.429 140 G N -0.375 108.399 108.800 -0.043 0.000 2.535 140 G HA2 0.410 4.338 3.960 -0.053 0.000 0.303 140 G HA3 0.410 4.338 3.960 -0.053 0.000 0.303 140 G C -0.644 174.248 174.900 -0.013 0.000 1.237 140 G CA -0.212 44.878 45.100 -0.016 0.000 0.986 140 G HN 0.205 nan 8.290 nan 0.000 0.494 141 D N 0.122 120.542 120.400 0.033 0.000 2.427 141 D HA 0.267 4.875 4.640 -0.053 0.000 0.226 141 D C -1.286 175.051 176.300 0.062 0.000 1.076 141 D CA -2.020 52.003 54.000 0.039 0.000 0.849 141 D CB 2.032 42.867 40.800 0.058 0.000 1.052 141 D HN 0.005 nan 8.370 nan 0.000 0.515 142 P HA -0.094 nan 4.420 nan 0.000 0.220 142 P C 1.209 178.570 177.300 0.101 0.000 1.148 142 P CA 0.765 63.861 63.100 -0.007 0.000 0.803 142 P CB 0.430 32.088 31.700 -0.071 0.000 0.782 143 T N 0.064 114.665 114.554 0.078 0.000 2.737 143 T HA -0.052 4.266 4.350 -0.053 0.000 0.265 143 T C 2.005 176.772 174.700 0.110 0.000 1.038 143 T CA 1.149 63.298 62.100 0.082 0.000 1.144 143 T CB -0.833 68.065 68.868 0.049 0.000 0.866 143 T HN -0.112 nan 8.240 nan 0.000 0.434 144 V N 1.226 121.210 119.914 0.117 0.000 2.307 144 V HA -0.143 3.946 4.120 -0.053 0.000 0.245 144 V C 2.125 178.316 176.094 0.162 0.000 1.045 144 V CA 1.392 63.759 62.300 0.113 0.000 1.024 144 V CB -0.691 31.191 31.823 0.098 0.000 0.651 144 V HN 0.673 nan 8.190 nan 0.000 0.449 145 W N 1.247 122.549 121.300 0.003 0.000 2.318 145 W HA -0.249 4.408 4.660 -0.004 0.000 0.313 145 W C 2.382 178.903 176.519 0.005 0.000 1.221 145 W CA 2.399 59.746 57.345 0.003 0.000 1.266 145 W CB -0.614 28.846 29.460 0.000 0.000 1.150 145 W HN 0.334 nan 8.180 nan 0.000 0.496 146 S N 0.337 116.249 115.700 0.353 0.000 2.371 146 S HA -0.154 4.285 4.470 -0.053 0.000 0.224 146 S C 1.897 176.543 174.600 0.076 0.000 1.029 146 S CA 1.344 59.675 58.200 0.218 0.000 0.978 146 S CB -0.457 62.869 63.200 0.210 0.000 0.833 146 S HN 0.292 nan 8.310 nan 0.000 0.466 147 R N 1.276 121.817 120.500 0.068 0.000 2.091 147 R HA -0.143 4.165 4.340 -0.053 0.000 0.238 147 R C 1.467 177.777 176.300 0.017 0.000 1.136 147 R CA 1.794 57.915 56.100 0.035 0.000 0.959 147 R CB -0.314 30.007 30.300 0.035 0.000 0.856 147 R HN 0.244 nan 8.270 nan 0.000 0.437 148 D N 0.546 120.942 120.400 -0.008 0.000 2.092 148 D HA -0.186 4.422 4.640 -0.053 0.000 0.193 148 D C 1.982 178.237 176.300 -0.075 0.000 0.994 148 D CA 1.360 55.332 54.000 -0.046 0.000 0.828 148 D CB -0.257 40.488 40.800 -0.093 0.000 0.963 148 D HN 0.260 nan 8.370 nan 0.000 0.450 149 L N 0.474 121.613 121.223 -0.140 0.000 2.056 149 L HA -0.103 4.205 4.340 -0.053 0.000 0.207 149 L C 2.527 179.371 176.870 -0.044 0.000 1.078 149 L CA 1.108 55.863 54.840 -0.142 0.000 0.749 149 L CB -0.419 41.503 42.059 -0.229 0.000 0.901 149 L HN -0.032 nan 8.230 nan 0.000 0.433 150 A N -0.320 122.507 122.820 0.011 0.000 1.902 150 A HA -0.198 4.090 4.320 -0.053 0.000 0.217 150 A C 2.386 180.044 177.584 0.124 0.000 1.181 150 A CA 2.322 54.417 52.037 0.097 0.000 0.623 150 A CB -0.967 18.085 19.000 0.086 0.000 0.818 150 A HN 0.376 nan 8.150 nan 0.000 0.443 151 T N 0.362 114.967 114.554 0.085 0.000 2.684 151 T HA -0.219 4.099 4.350 -0.053 0.000 0.267 151 T C 2.061 176.851 174.700 0.149 0.000 1.036 151 T CA 1.888 64.097 62.100 0.181 0.000 1.148 151 T CB -0.346 68.636 68.868 0.189 0.000 0.863 151 T HN 0.660 nan 8.240 nan 0.000 0.436 152 Q N 0.250 120.087 119.800 0.061 0.000 2.061 152 Q HA -0.050 4.258 4.340 -0.053 0.000 0.204 152 Q C 2.785 178.769 176.000 -0.026 0.000 0.984 152 Q CA 1.487 57.303 55.803 0.021 0.000 0.846 152 Q CB -0.516 28.205 28.738 -0.029 0.000 0.902 152 Q HN 0.598 nan 8.270 nan 0.000 0.421 153 G N -0.046 108.713 108.800 -0.068 0.000 2.402 153 G HA2 -0.209 3.719 3.960 -0.053 0.000 0.216 153 G HA3 -0.209 3.719 3.960 -0.053 0.000 0.216 153 G C 1.040 175.764 174.900 -0.295 0.000 1.162 153 G CA 0.294 45.294 45.100 -0.167 0.000 0.777 153 G HN 0.202 nan 8.290 nan 0.000 0.539 154 F N 1.812 121.507 119.950 -0.425 0.000 2.216 154 F HA 0.050 4.544 4.527 -0.055 0.000 0.300 154 F C 2.819 178.211 175.800 -0.682 0.000 1.085 154 F CA 0.903 58.437 58.000 -0.777 0.000 1.326 154 F CB -0.308 37.839 39.000 -1.421 0.000 1.027 154 F HN 0.188 nan 8.300 nan 0.000 0.497 155 G N -0.335 108.382 108.800 -0.139 0.000 2.446 155 G HA2 -0.275 3.654 3.960 -0.053 0.000 0.217 155 G HA3 -0.275 3.654 3.960 -0.053 0.000 0.217 155 G C 1.900 176.832 174.900 0.053 0.000 1.168 155 G CA 0.911 46.124 45.100 0.188 0.000 0.771 155 G HN 0.452 nan 8.290 nan 0.000 0.551 156 A N -0.069 122.724 122.820 -0.045 0.000 1.898 156 A HA 0.138 4.427 4.320 -0.053 0.000 0.216 156 A C 2.612 180.136 177.584 -0.100 0.000 1.181 156 A CA 1.728 53.725 52.037 -0.066 0.000 0.620 156 A CB -0.572 18.371 19.000 -0.096 0.000 0.819 156 A HN 0.259 nan 8.150 nan 0.000 0.442 157 V N 0.123 119.924 119.914 -0.189 0.000 2.295 157 V HA -0.267 3.821 4.120 -0.053 0.000 0.246 157 V C 2.603 178.656 176.094 -0.067 0.000 1.049 157 V CA 2.481 64.660 62.300 -0.202 0.000 1.024 157 V CB -0.739 30.853 31.823 -0.384 0.000 0.648 157 V HN 0.729 nan 8.190 nan 0.000 0.447 158 E N 1.068 121.273 120.200 0.008 0.000 2.085 158 E HA -0.215 4.103 4.350 -0.053 0.000 0.194 158 E C 2.248 178.904 176.600 0.094 0.000 0.994 158 E CA 2.241 58.715 56.400 0.123 0.000 0.801 158 E CB -0.381 29.500 29.700 0.302 0.000 0.743 158 E HN 0.561 nan 8.360 nan 0.000 0.453 159 K N 0.747 121.190 120.400 0.072 0.000 2.057 159 K HA -0.077 4.212 4.320 -0.053 0.000 0.207 159 K C 2.254 178.895 176.600 0.067 0.000 1.049 159 K CA 1.632 57.956 56.287 0.062 0.000 0.931 159 K CB -1.204 31.323 32.500 0.045 0.000 0.714 159 K HN 0.268 nan 8.250 nan 0.000 0.440 160 L N 0.239 121.489 121.223 0.046 0.000 2.083 160 L HA -0.077 4.232 4.340 -0.053 0.000 0.209 160 L C 2.720 179.702 176.870 0.187 0.000 1.083 160 L CA 0.959 55.860 54.840 0.101 0.000 0.752 160 L CB -0.507 41.496 42.059 -0.094 0.000 0.899 160 L HN 0.265 nan 8.230 nan 0.000 0.433 161 L N -0.484 120.803 121.223 0.107 0.000 2.201 161 L HA -0.149 4.160 4.340 -0.053 0.000 0.212 161 L C 2.330 179.258 176.870 0.097 0.000 1.105 161 L CA 1.027 55.935 54.840 0.114 0.000 0.775 161 L CB -0.597 41.516 42.059 0.090 0.000 0.913 161 L HN 0.330 nan 8.230 nan 0.000 0.440 162 E N 0.488 120.740 120.200 0.086 0.000 2.209 162 E HA -0.200 4.118 4.350 -0.053 0.000 0.196 162 E C 2.244 178.872 176.600 0.047 0.000 0.993 162 E CA 1.041 57.478 56.400 0.062 0.000 0.819 162 E CB -0.012 29.723 29.700 0.058 0.000 0.745 162 E HN 0.508 nan 8.360 nan 0.000 0.477 163 L N -0.290 120.968 121.223 0.059 0.000 2.202 163 L HA -0.014 4.294 4.340 -0.053 0.000 0.205 163 L C 2.379 179.228 176.870 -0.035 0.000 1.083 163 L CA 1.035 55.879 54.840 0.006 0.000 0.790 163 L CB 0.025 42.080 42.059 -0.007 0.000 0.942 163 L HN 0.128 nan 8.230 nan 0.000 0.452 164 S N -0.864 114.847 115.700 0.019 0.000 2.524 164 S HA 0.298 4.736 4.470 -0.053 0.000 0.222 164 S C 0.992 175.620 174.600 0.046 0.000 1.040 164 S CA 0.016 58.209 58.200 -0.011 0.000 0.915 164 S CB 0.130 63.341 63.200 0.018 0.000 0.831 164 S HN 0.111 nan 8.310 nan 0.000 0.492 165 A N 1.354 124.214 122.820 0.068 0.000 2.477 165 A HA 0.669 4.957 4.320 -0.053 0.000 0.246 165 A C 0.951 178.554 177.584 0.032 0.000 1.078 165 A CA 0.179 52.255 52.037 0.065 0.000 0.770 165 A CB -0.052 18.988 19.000 0.067 0.000 1.011 165 A HN 0.597 nan 8.150 nan 0.000 0.494 166 G N 0.595 109.410 108.800 0.026 0.000 3.110 166 G HA2 0.217 4.145 3.960 -0.053 0.000 0.207 166 G HA3 0.217 4.145 3.960 -0.053 0.000 0.207 166 G C 1.158 176.016 174.900 -0.071 0.000 1.841 166 G CA 0.329 45.423 45.100 -0.010 0.000 0.751 166 G HN 0.706 nan 8.290 nan 0.000 0.771 167 R N -1.263 119.152 120.500 -0.141 0.000 2.092 167 R HA 0.122 4.430 4.340 -0.053 0.000 0.231 167 R C 0.100 176.038 176.300 -0.605 0.000 1.119 167 R CA 0.889 56.749 56.100 -0.399 0.000 0.970 167 R CB -0.168 29.828 30.300 -0.507 0.000 0.864 167 R HN 0.253 nan 8.270 nan 0.000 0.440 168 F N -2.707 117.257 119.950 0.025 0.000 2.712 168 F HA 0.238 4.733 4.527 -0.053 0.000 0.367 168 F C 1.456 177.276 175.800 0.034 0.000 1.132 168 F CA -1.227 56.789 58.000 0.027 0.000 1.066 168 F CB 0.155 39.165 39.000 0.017 0.000 1.416 168 F HN -0.225 nan 8.300 nan 0.000 0.515 169 C N 0.225 119.679 119.300 0.257 0.000 2.401 169 C HA -0.000 4.428 4.460 -0.053 0.000 0.276 169 C C 0.707 175.785 174.990 0.146 0.000 1.233 169 C CA 0.484 59.592 59.018 0.150 0.000 1.753 169 C CB -0.714 27.083 27.740 0.095 0.000 2.029 169 C HN 0.293 nan 8.230 nan 0.000 0.478 170 V N 0.051 120.056 119.914 0.152 0.000 2.398 170 V HA 0.649 4.737 4.120 -0.053 0.000 0.282 170 V C 0.565 176.727 176.094 0.113 0.000 1.014 170 V CA 0.428 62.808 62.300 0.133 0.000 0.838 170 V CB 0.354 32.261 31.823 0.139 0.000 1.018 170 V HN 0.753 nan 8.190 nan 0.000 0.432 171 G N 4.591 113.444 108.800 0.088 0.000 2.539 171 G HA2 -0.199 3.729 3.960 -0.053 0.000 0.256 171 G HA3 -0.199 3.729 3.960 -0.053 0.000 0.256 171 G C -0.006 174.965 174.900 0.118 0.000 1.233 171 G CA 0.409 45.555 45.100 0.077 0.000 0.936 171 G HN 0.589 nan 8.290 nan 0.000 0.571 172 D N 1.658 122.134 120.400 0.128 0.000 2.440 172 D HA 0.253 4.862 4.640 -0.053 0.000 0.216 172 D C 0.624 177.128 176.300 0.340 0.000 1.150 172 D CA 0.445 54.546 54.000 0.169 0.000 0.832 172 D CB 0.627 41.475 40.800 0.081 0.000 0.992 172 D HN 0.549 nan 8.370 nan 0.000 0.502 173 E N 0.381 120.749 120.200 0.280 0.000 2.227 173 E HA 0.408 4.726 4.350 -0.053 0.000 0.268 173 E C -0.013 176.567 176.600 -0.034 0.000 0.907 173 E CA -0.809 55.688 56.400 0.160 0.000 0.786 173 E CB 2.613 32.345 29.700 0.053 0.000 1.191 173 E HN -0.034 nan 8.360 nan 0.000 0.411 174 I N 2.631 122.943 120.570 -0.430 0.000 2.668 174 I HA -0.019 4.119 4.170 -0.053 0.000 0.285 174 I C 0.788 176.756 176.117 -0.247 0.000 1.168 174 I CA 0.719 61.657 61.300 -0.603 0.000 1.424 174 I CB 0.021 37.601 38.000 -0.700 0.000 1.377 174 I HN 0.568 nan 8.210 nan 0.000 0.560 175 T N 2.682 117.134 114.554 -0.169 0.000 2.773 175 T HA 0.462 4.780 4.350 -0.053 0.000 0.278 175 T C 0.971 175.611 174.700 -0.100 0.000 1.011 175 T CA -0.944 61.095 62.100 -0.101 0.000 1.014 175 T CB 1.074 69.915 68.868 -0.045 0.000 1.293 175 T HN 0.404 nan 8.240 nan 0.000 0.554 176 L N 0.505 121.678 121.223 -0.083 0.000 2.187 176 L HA -0.028 4.281 4.340 -0.053 0.000 0.213 176 L C 3.186 180.009 176.870 -0.078 0.000 1.100 176 L CA 1.497 56.286 54.840 -0.084 0.000 0.765 176 L CB -1.052 40.960 42.059 -0.077 0.000 0.904 176 L HN 0.930 nan 8.230 nan 0.000 0.437 177 A N 0.309 123.090 122.820 -0.066 0.000 1.883 177 A HA -0.254 4.035 4.320 -0.053 0.000 0.217 177 A C 1.973 179.523 177.584 -0.057 0.000 1.186 177 A CA 2.116 54.114 52.037 -0.066 0.000 0.624 177 A CB -0.500 18.474 19.000 -0.043 0.000 0.822 177 A HN 0.431 nan 8.150 nan 0.000 0.444 178 D N -0.293 120.081 120.400 -0.045 0.000 2.144 178 D HA -0.085 4.523 4.640 -0.053 0.000 0.200 178 D C 2.049 178.312 176.300 -0.062 0.000 0.978 178 D CA 1.458 55.440 54.000 -0.030 0.000 0.833 178 D CB -0.313 40.450 40.800 -0.063 0.000 0.961 178 D HN 0.272 nan 8.370 nan 0.000 0.470 179 V N 1.069 120.933 119.914 -0.084 0.000 2.407 179 V HA -0.232 3.856 4.120 -0.053 0.000 0.248 179 V C 2.694 178.739 176.094 -0.081 0.000 1.055 179 V CA 1.200 63.451 62.300 -0.082 0.000 1.049 179 V CB -0.445 31.326 31.823 -0.086 0.000 0.662 179 V HN 0.292 nan 8.190 nan 0.000 0.455 180 C N -0.716 118.534 119.300 -0.085 0.000 2.467 180 C HA 0.005 4.434 4.460 -0.053 0.000 0.279 180 C C 2.605 177.531 174.990 -0.107 0.000 1.347 180 C CA 0.566 59.528 59.018 -0.092 0.000 1.748 180 C CB -0.779 26.898 27.740 -0.104 0.000 1.977 180 C HN 0.612 nan 8.230 nan 0.000 0.501 181 L N 1.045 122.211 121.223 -0.095 0.000 2.017 181 L HA -0.090 4.219 4.340 -0.053 0.000 0.208 181 L C 2.481 179.314 176.870 -0.063 0.000 1.073 181 L CA 2.036 56.834 54.840 -0.069 0.000 0.745 181 L CB -0.792 41.266 42.059 -0.002 0.000 0.894 181 L HN 0.181 nan 8.230 nan 0.000 0.432 182 V N 0.408 120.252 119.914 -0.116 0.000 2.261 182 V HA -0.182 3.906 4.120 -0.053 0.000 0.246 182 V C -0.112 175.579 176.094 -0.670 0.000 1.047 182 V CA 2.378 64.501 62.300 -0.295 0.000 1.015 182 V CB -1.809 29.785 31.823 -0.382 0.000 0.642 182 V HN 0.378 nan 8.190 nan 0.000 0.446 183 P HA -0.053 nan 4.420 nan 0.000 0.221 183 P C 1.547 178.820 177.300 -0.044 0.000 1.150 183 P CA 1.580 64.569 63.100 -0.185 0.000 0.800 183 P CB -0.101 31.625 31.700 0.044 0.000 0.787 184 A N -0.515 122.273 122.820 -0.053 0.000 1.930 184 A HA -0.132 4.156 4.320 -0.053 0.000 0.217 184 A C 2.268 179.919 177.584 0.110 0.000 1.175 184 A CA 1.564 53.639 52.037 0.063 0.000 0.627 184 A CB -1.660 17.363 19.000 0.039 0.000 0.815 184 A HN 0.019 nan 8.150 nan 0.000 0.443 185 V N -1.409 118.478 119.914 -0.045 0.000 2.295 185 V HA -0.258 3.830 4.120 -0.053 0.000 0.246 185 V C 2.432 178.395 176.094 -0.218 0.000 1.049 185 V CA 1.659 63.746 62.300 -0.355 0.000 1.024 185 V CB -0.984 30.289 31.823 -0.916 0.000 0.648 185 V HN 0.766 nan 8.190 nan 0.000 0.447 186 W N 0.308 121.538 121.300 -0.116 0.000 2.335 186 W HA -0.184 4.443 4.660 -0.056 0.000 0.311 186 W C 2.756 179.133 176.519 -0.236 0.000 1.213 186 W CA 1.638 58.906 57.345 -0.128 0.000 1.274 186 W CB -1.536 27.847 29.460 -0.128 0.000 1.148 186 W HN 0.324 nan 8.180 nan 0.000 0.498 187 A N 0.405 123.250 122.820 0.042 0.000 1.933 187 A HA 0.002 4.290 4.320 -0.053 0.000 0.218 187 A C 2.250 179.807 177.584 -0.046 0.000 1.175 187 A CA 2.721 54.736 52.037 -0.036 0.000 0.628 187 A CB -1.060 17.941 19.000 0.001 0.000 0.814 187 A HN 0.143 nan 8.150 nan 0.000 0.444 188 A N -0.309 122.474 122.820 -0.062 0.000 1.969 188 A HA -0.114 4.174 4.320 -0.053 0.000 0.218 188 A C 1.875 179.389 177.584 -0.116 0.000 1.169 188 A CA 1.438 53.404 52.037 -0.117 0.000 0.635 188 A CB -0.454 18.358 19.000 -0.314 0.000 0.810 188 A HN 0.628 nan 8.150 nan 0.000 0.445 189 E N -0.279 119.858 120.200 -0.105 0.000 2.153 189 E HA -0.187 4.131 4.350 -0.053 0.000 0.194 189 E C 2.191 178.775 176.600 -0.026 0.000 0.988 189 E CA 0.922 57.293 56.400 -0.049 0.000 0.811 189 E CB -0.173 29.538 29.700 0.019 0.000 0.746 189 E HN 0.545 nan 8.360 nan 0.000 0.466 190 R N 0.435 120.903 120.500 -0.053 0.000 2.120 190 R HA -0.110 4.199 4.340 -0.053 0.000 0.234 190 R C 2.224 178.511 176.300 -0.022 0.000 1.123 190 R CA 1.461 57.528 56.100 -0.054 0.000 0.975 190 R CB -0.203 30.035 30.300 -0.104 0.000 0.866 190 R HN 0.177 nan 8.270 nan 0.000 0.446 191 V N -3.270 116.634 119.914 -0.018 0.000 3.444 191 V HA 0.445 4.533 4.120 -0.053 0.000 0.308 191 V C 0.874 176.970 176.094 0.005 0.000 1.371 191 V CA 0.347 62.650 62.300 0.004 0.000 1.141 191 V CB 0.153 31.989 31.823 0.023 0.000 1.037 191 V HN 0.400 nan 8.190 nan 0.000 0.433 192 G N 0.437 109.234 108.800 -0.005 0.000 2.136 192 G HA2 -0.318 3.611 3.960 -0.053 0.000 0.242 192 G HA3 -0.318 3.611 3.960 -0.053 0.000 0.242 192 G C 0.020 174.913 174.900 -0.011 0.000 0.989 192 G CA 0.387 45.487 45.100 -0.001 0.000 0.682 192 G HN 0.687 nan 8.290 nan 0.000 0.522 193 M N 1.118 120.697 119.600 -0.034 0.000 2.248 193 M HA 0.282 4.730 4.480 -0.053 0.000 0.345 193 M C 0.020 176.297 176.300 -0.039 0.000 1.243 193 M CA -0.012 55.265 55.300 -0.038 0.000 1.090 193 M CB 0.373 32.906 32.600 -0.113 0.000 1.683 193 M HN 0.139 nan 8.290 nan 0.000 0.450 194 D N 4.837 125.229 120.400 -0.012 0.000 2.374 194 D HA 0.074 4.682 4.640 -0.053 0.000 0.240 194 D C 0.544 176.823 176.300 -0.035 0.000 1.229 194 D CA -0.189 53.789 54.000 -0.037 0.000 0.895 194 D CB 0.576 41.339 40.800 -0.062 0.000 1.046 194 D HN 0.646 nan 8.370 nan 0.000 0.498 195 L N 4.381 125.584 121.223 -0.033 0.000 2.362 195 L HA 0.069 4.377 4.340 -0.053 0.000 0.219 195 L C 1.960 178.839 176.870 0.015 0.000 1.134 195 L CA 1.440 56.282 54.840 0.002 0.000 0.807 195 L CB -0.387 41.618 42.059 -0.089 0.000 0.927 195 L HN 0.491 nan 8.230 nan 0.000 0.447 196 A N -0.707 122.086 122.820 -0.045 0.000 2.121 196 A HA -0.130 4.158 4.320 -0.053 0.000 0.218 196 A C 2.279 179.766 177.584 -0.162 0.000 1.154 196 A CA 0.954 52.956 52.037 -0.059 0.000 0.679 196 A CB -0.510 18.464 19.000 -0.044 0.000 0.795 196 A HN 0.487 nan 8.150 nan 0.000 0.458 197 R N -1.598 118.692 120.500 -0.351 0.000 2.285 197 R HA -0.009 4.299 4.340 -0.053 0.000 0.213 197 R C -0.710 175.076 176.300 -0.858 0.000 1.068 197 R CA 0.556 56.251 56.100 -0.674 0.000 1.004 197 R CB -0.106 29.585 30.300 -1.015 0.000 0.873 197 R HN 0.516 nan 8.270 nan 0.000 0.467 198 F N 0.472 120.422 119.950 0.001 0.000 2.550 198 F HA 0.306 4.801 4.527 -0.053 0.000 0.348 198 F C -1.705 174.121 175.800 0.043 0.000 1.219 198 F CA -2.775 55.248 58.000 0.038 0.000 1.203 198 F CB 1.484 40.531 39.000 0.079 0.000 1.436 198 F HN -0.191 nan 8.300 nan 0.000 0.541 199 P HA -0.086 nan 4.420 nan 0.000 0.220 199 P C 1.616 178.981 177.300 0.109 0.000 1.152 199 P CA 1.380 64.532 63.100 0.087 0.000 0.812 199 P CB 0.757 32.480 31.700 0.040 0.000 0.792 200 I N -0.295 120.346 120.570 0.120 0.000 2.286 200 I HA -0.151 3.987 4.170 -0.053 0.000 0.245 200 I C 2.341 178.542 176.117 0.140 0.000 1.104 200 I CA 1.467 62.832 61.300 0.108 0.000 1.397 200 I CB -1.340 36.717 38.000 0.094 0.000 1.072 200 I HN -0.045 nan 8.210 nan 0.000 0.417 201 T N 0.808 115.473 114.554 0.185 0.000 2.665 201 T HA -0.280 4.038 4.350 -0.053 0.000 0.268 201 T C 1.927 176.763 174.700 0.226 0.000 1.035 201 T CA 1.802 64.029 62.100 0.212 0.000 1.151 201 T CB -0.248 68.788 68.868 0.280 0.000 0.862 201 T HN 0.288 nan 8.240 nan 0.000 0.438 202 K N 0.802 121.327 120.400 0.210 0.000 2.097 202 K HA -0.085 4.203 4.320 -0.053 0.000 0.206 202 K C 2.512 179.257 176.600 0.243 0.000 1.049 202 K CA 1.114 57.538 56.287 0.229 0.000 0.933 202 K CB -0.076 32.523 32.500 0.165 0.000 0.717 202 K HN 0.164 nan 8.250 nan 0.000 0.442 203 R N 0.234 120.829 120.500 0.159 0.000 2.073 203 R HA -0.105 4.203 4.340 -0.053 0.000 0.234 203 R C 2.000 178.354 176.300 0.089 0.000 1.134 203 R CA 1.610 57.771 56.100 0.101 0.000 0.952 203 R CB -0.200 30.134 30.300 0.057 0.000 0.850 203 R HN 0.089 nan 8.270 nan 0.000 0.433 204 V N 1.017 121.002 119.914 0.117 0.000 2.358 204 V HA -0.224 3.864 4.120 -0.053 0.000 0.246 204 V C 2.053 178.267 176.094 0.201 0.000 1.047 204 V CA 1.805 64.181 62.300 0.126 0.000 1.035 204 V CB -0.715 31.203 31.823 0.158 0.000 0.658 204 V HN 0.340 nan 8.190 nan 0.000 0.452 205 F N 1.589 121.590 119.950 0.084 0.000 2.095 205 F HA -0.220 4.276 4.527 -0.052 0.000 0.298 205 F C 2.348 178.201 175.800 0.088 0.000 1.104 205 F CA 2.232 60.272 58.000 0.066 0.000 1.232 205 F CB -0.332 38.700 39.000 0.053 0.000 0.987 205 F HN 0.232 nan 8.300 nan 0.000 0.475 206 E N -0.464 119.740 120.200 0.007 0.000 2.150 206 E HA -0.238 4.080 4.350 -0.053 0.000 0.193 206 E C 2.019 178.575 176.600 -0.073 0.000 0.985 206 E CA 1.171 57.512 56.400 -0.098 0.000 0.814 206 E CB -0.204 29.521 29.700 0.042 0.000 0.752 206 E HN 0.401 nan 8.360 nan 0.000 0.466 207 E N 0.540 120.728 120.200 -0.020 0.000 2.072 207 E HA -0.151 4.168 4.350 -0.053 0.000 0.191 207 E C 1.874 178.550 176.600 0.128 0.000 0.985 207 E CA 1.081 57.475 56.400 -0.010 0.000 0.801 207 E CB 0.062 29.658 29.700 -0.173 0.000 0.750 207 E HN 0.093 nan 8.360 nan 0.000 0.452 208 M N -0.177 119.514 119.600 0.151 0.000 2.175 208 M HA -0.074 4.375 4.480 -0.053 0.000 0.264 208 M C 2.148 178.455 176.300 0.012 0.000 1.063 208 M CA 1.072 56.453 55.300 0.136 0.000 1.119 208 M CB -0.676 31.962 32.600 0.063 0.000 1.377 208 M HN 0.217 nan 8.290 nan 0.000 0.415 209 L N -0.258 120.896 121.223 -0.116 0.000 2.265 209 L HA -0.205 4.103 4.340 -0.053 0.000 0.215 209 L C 2.082 178.960 176.870 0.014 0.000 1.117 209 L CA 0.937 55.736 54.840 -0.069 0.000 0.782 209 L CB -0.558 41.395 42.059 -0.177 0.000 0.914 209 L HN 0.320 nan 8.230 nan 0.000 0.441 210 K N -0.280 120.132 120.400 0.021 0.000 2.439 210 K HA -0.029 4.260 4.320 -0.053 0.000 0.197 210 K C 0.263 176.897 176.600 0.056 0.000 1.041 210 K CA 0.316 56.626 56.287 0.038 0.000 0.970 210 K CB 0.041 32.565 32.500 0.040 0.000 0.773 210 K HN 0.223 nan 8.250 nan 0.000 0.479 211 E N 1.003 121.245 120.200 0.071 0.000 2.290 211 E HA -0.007 4.311 4.350 -0.053 0.000 0.277 211 E C 1.219 177.850 176.600 0.052 0.000 1.035 211 E CA 0.282 56.722 56.400 0.066 0.000 0.873 211 E CB 1.034 30.770 29.700 0.061 0.000 1.029 211 E HN 0.316 nan 8.360 nan 0.000 0.419 212 E N 3.406 123.628 120.200 0.037 0.000 2.118 212 E HA -0.219 4.099 4.350 -0.053 0.000 0.195 212 E C 1.885 178.488 176.600 0.006 0.000 0.992 212 E CA 1.819 58.230 56.400 0.018 0.000 0.804 212 E CB -0.375 29.333 29.700 0.013 0.000 0.741 212 E HN 0.566 nan 8.360 nan 0.000 0.458 213 A N 0.154 122.994 122.820 0.033 0.000 1.930 213 A HA 0.078 4.366 4.320 -0.053 0.000 0.217 213 A C 2.709 180.333 177.584 0.068 0.000 1.175 213 A CA 1.657 53.727 52.037 0.055 0.000 0.627 213 A CB -0.315 18.750 19.000 0.109 0.000 0.815 213 A HN 0.463 nan 8.150 nan 0.000 0.443 214 V N -0.090 119.880 119.914 0.094 0.000 2.379 214 V HA -0.210 3.879 4.120 -0.053 0.000 0.245 214 V C 2.680 178.908 176.094 0.224 0.000 1.044 214 V CA 1.793 64.192 62.300 0.165 0.000 1.036 214 V CB -0.690 31.214 31.823 0.134 0.000 0.664 214 V HN 0.512 nan 8.190 nan 0.000 0.453 215 Q N 0.421 120.309 119.800 0.146 0.000 2.096 215 Q HA -0.218 4.090 4.340 -0.053 0.000 0.204 215 Q C 2.252 178.279 176.000 0.045 0.000 0.982 215 Q CA 1.541 57.420 55.803 0.127 0.000 0.850 215 Q CB -0.390 28.372 28.738 0.040 0.000 0.901 215 Q HN 0.606 nan 8.270 nan 0.000 0.422 216 K N 0.170 120.516 120.400 -0.090 0.000 2.209 216 K HA -0.039 4.250 4.320 -0.053 0.000 0.204 216 K C 1.654 178.157 176.600 -0.163 0.000 1.048 216 K CA 1.041 57.163 56.287 -0.275 0.000 0.940 216 K CB 0.024 32.091 32.500 -0.721 0.000 0.729 216 K HN 0.102 nan 8.250 nan 0.000 0.451 217 A N 0.535 123.386 122.820 0.051 0.000 2.275 217 A HA -0.016 4.272 4.320 -0.053 0.000 0.212 217 A C 0.192 177.975 177.584 0.332 0.000 1.201 217 A CA -0.190 52.034 52.037 0.311 0.000 0.843 217 A CB -0.273 18.976 19.000 0.416 0.000 0.873 217 A HN 0.217 nan 8.150 nan 0.000 0.492 218 H N 0.559 119.703 119.070 0.125 0.000 2.928 218 H HA -0.045 4.479 4.556 -0.053 0.000 0.338 218 H C 1.258 176.441 175.328 -0.241 0.000 1.047 218 H CA 0.363 56.343 56.048 -0.114 0.000 1.435 218 H CB 0.326 29.957 29.762 -0.217 0.000 1.428 218 H HN 0.682 nan 8.280 nan 0.000 0.590 219 W N 4.684 125.644 121.300 -0.566 0.000 2.387 219 W HA -0.130 4.502 4.660 -0.047 0.000 0.272 219 W C 0.433 177.003 176.519 0.085 0.000 1.224 219 W CA 0.490 57.712 57.345 -0.204 0.000 1.210 219 W CB -0.333 28.895 29.460 -0.386 0.000 1.125 219 W HN 0.599 nan 8.180 nan 0.000 0.572 220 Q N 0.675 120.106 119.800 -0.616 0.000 2.360 220 Q HA 0.033 4.341 4.340 -0.053 0.000 0.202 220 Q C 1.062 176.830 176.000 -0.386 0.000 0.915 220 Q CA 0.602 55.961 55.803 -0.740 0.000 0.943 220 Q CB 0.151 28.225 28.738 -1.106 0.000 1.064 220 Q HN 0.323 nan 8.270 nan 0.000 0.511 221 K N 0.073 120.342 120.400 -0.217 0.000 2.564 221 K HA 0.161 4.449 4.320 -0.053 0.000 0.205 221 K C -0.256 176.308 176.600 -0.061 0.000 1.053 221 K CA -0.103 56.093 56.287 -0.152 0.000 1.072 221 K CB 0.865 33.280 32.500 -0.141 0.000 0.822 221 K HN -0.019 nan 8.250 nan 0.000 0.497 222 Q N 1.076 120.860 119.800 -0.027 0.000 2.212 222 Q HA 0.033 4.341 4.340 -0.053 0.000 0.238 222 Q C 1.228 177.201 176.000 -0.045 0.000 0.955 222 Q CA -0.053 55.762 55.803 0.020 0.000 0.906 222 Q CB 0.943 29.753 28.738 0.120 0.000 1.215 222 Q HN 0.194 nan 8.270 nan 0.000 0.478 223 E N 1.019 121.203 120.200 -0.026 0.000 2.204 223 E HA -0.201 4.117 4.350 -0.053 0.000 0.195 223 E C 0.281 176.832 176.600 -0.081 0.000 0.990 223 E CA 1.614 57.980 56.400 -0.057 0.000 0.821 223 E CB 0.024 29.696 29.700 -0.048 0.000 0.750 223 E HN 0.671 nan 8.360 nan 0.000 0.477 224 D N 0.790 121.148 120.400 -0.070 0.000 2.363 224 D HA 0.002 4.611 4.640 -0.053 0.000 0.214 224 D C -0.202 175.858 176.300 -0.399 0.000 1.093 224 D CA -0.197 53.734 54.000 -0.114 0.000 0.837 224 D CB -0.438 40.380 40.800 0.029 0.000 0.948 224 D HN -0.165 nan 8.370 nan 0.000 0.507 225 T N 3.619 117.888 114.554 -0.475 0.000 2.784 225 T HA 0.194 4.512 4.350 -0.053 0.000 0.291 225 T C -2.380 171.963 174.700 -0.595 0.000 0.942 225 T CA -0.753 60.834 62.100 -0.854 0.000 1.161 225 T CB 0.952 69.554 68.868 -0.443 0.000 0.885 225 T HN 0.085 nan 8.240 nan 0.000 0.534 226 P HA 0.035 nan 4.420 nan 0.000 0.266 226 P C 1.067 178.235 177.300 -0.220 0.000 1.195 226 P CA -0.216 62.699 63.100 -0.309 0.000 0.768 226 P CB 0.526 32.098 31.700 -0.213 0.000 0.838 227 E N 2.541 122.653 120.200 -0.146 0.000 2.118 227 E HA -0.299 4.020 4.350 -0.053 0.000 0.195 227 E C 0.858 177.397 176.600 -0.102 0.000 0.992 227 E CA 1.611 57.938 56.400 -0.122 0.000 0.804 227 E CB -0.643 29.004 29.700 -0.089 0.000 0.741 227 E HN 0.488 nan 8.360 nan 0.000 0.458 228 D N 1.221 121.579 120.400 -0.070 0.000 2.350 228 D HA -0.145 4.463 4.640 -0.053 0.000 0.216 228 D C 1.642 177.928 176.300 -0.024 0.000 0.968 228 D CA 0.667 54.646 54.000 -0.035 0.000 0.894 228 D CB -0.206 40.591 40.800 -0.004 0.000 0.909 228 D HN 0.380 nan 8.370 nan 0.000 0.520 229 L N -0.708 120.484 121.223 -0.051 0.000 2.728 229 L HA 0.332 4.641 4.340 -0.053 0.000 0.238 229 L C 1.932 178.673 176.870 -0.214 0.000 1.143 229 L CA -0.303 54.523 54.840 -0.024 0.000 0.937 229 L CB 0.233 42.399 42.059 0.178 0.000 1.225 229 L HN -0.179 nan 8.230 nan 0.000 0.507 230 R N 0.562 120.931 120.500 -0.218 0.000 2.280 230 R HA 0.192 4.500 4.340 -0.053 0.000 0.207 230 R C 0.649 176.779 176.300 -0.282 0.000 1.043 230 R CA 0.603 56.537 56.100 -0.276 0.000 1.006 230 R CB 0.092 30.265 30.300 -0.212 0.000 0.885 230 R HN 0.300 nan 8.270 nan 0.000 0.467 231 A N 0.000 122.692 122.820 -0.213 0.000 2.254 231 A HA 0.000 4.288 4.320 -0.053 0.000 0.244 231 A CA 0.000 51.928 52.037 -0.181 0.000 0.836 231 A CB 0.000 18.923 19.000 -0.129 0.000 0.831 231 A HN 0.000 nan 8.150 nan 0.000 0.486