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 1gtk_1_A DATA FIRST_RESID 3 DATA SEQUENCE DNVLRIATRQ SPLALWQAHY VKDKLMASHP GLVVELVPMV XXXXXXXXXX DATA SEQUENCE XXXXXXXGLF VKELEVALLE NRADIAVHSM KDVPVEFPQG LGLVTICERE DATA SEQUENCE DPRDAFVSNN YDSLDALPAG SIVGTSSLRR QCQLAERRPD LIIRSLRGNV DATA SEQUENCE GTRLSKLDNG EYDAIILAVA GLKRLGLESR IRAALPPEIS LPAVGQGAVG DATA SEQUENCE IECRLDDSRT RELLAALNHH ETALRVTAER AMNTRLEGGC QVPIGSYAEL DATA SEQUENCE IDGEIWLRAL VGAPDGSQII RGERRGAPQD AEQMGISLAE ELLNNGAREI DATA SEQUENCE LAEVYNGDAP A 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.278 176.300 -0.036 0.000 2.045 3 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 3 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 4 N N 1.448 120.128 118.700 -0.033 0.000 2.744 4 N HA -0.140 4.594 4.740 -0.011 0.000 0.205 4 N C -0.239 175.251 175.510 -0.034 0.000 1.178 4 N CA 0.666 53.695 53.050 -0.035 0.000 0.963 4 N CB -0.107 38.366 38.487 -0.023 0.000 0.993 4 N HN 0.156 nan 8.380 nan 0.000 0.452 5 V N 1.108 121.002 119.914 -0.034 0.000 2.483 5 V HA 0.396 4.510 4.120 -0.011 0.000 0.295 5 V C -0.040 176.031 176.094 -0.040 0.000 1.035 5 V CA -1.032 61.248 62.300 -0.033 0.000 0.896 5 V CB 2.050 33.857 31.823 -0.027 0.000 0.986 5 V HN 0.199 nan 8.190 nan 0.000 0.447 6 L N 5.887 127.085 121.223 -0.042 0.000 2.372 6 L HA 0.609 4.943 4.340 -0.011 0.000 0.274 6 L C -0.536 176.309 176.870 -0.042 0.000 0.988 6 L CA -0.397 54.416 54.840 -0.045 0.000 0.833 6 L CB 1.645 43.672 42.059 -0.053 0.000 1.236 6 L HN 0.696 nan 8.230 nan 0.000 0.410 7 R N 5.987 126.464 120.500 -0.038 0.000 2.255 7 R HA 0.585 4.918 4.340 -0.011 0.000 0.326 7 R C -0.545 175.731 176.300 -0.041 0.000 0.986 7 R CA -0.506 55.571 56.100 -0.038 0.000 0.847 7 R CB 1.753 32.035 30.300 -0.029 0.000 1.111 7 R HN 0.551 nan 8.270 nan 0.000 0.452 8 I N 2.713 123.253 120.570 -0.051 0.000 2.304 8 I HA 0.275 4.439 4.170 -0.011 0.000 0.291 8 I C 0.346 176.431 176.117 -0.054 0.000 1.018 8 I CA -0.596 60.670 61.300 -0.057 0.000 1.260 8 I CB 1.607 39.563 38.000 -0.074 0.000 1.390 8 I HN 0.629 nan 8.210 nan 0.000 0.475 9 A N 4.898 127.686 122.820 -0.052 0.000 2.328 9 A HA 0.647 4.961 4.320 -0.011 0.000 0.284 9 A C 0.013 177.558 177.584 -0.065 0.000 1.160 9 A CA -0.168 51.842 52.037 -0.046 0.000 0.818 9 A CB 0.915 19.895 19.000 -0.032 0.000 1.087 9 A HN 0.691 nan 8.150 nan 0.000 0.504 10 T N 1.694 116.224 114.554 -0.040 0.000 2.868 10 T HA 0.513 4.857 4.350 -0.011 0.000 0.306 10 T C 0.024 174.726 174.700 0.003 0.000 1.224 10 T CA -0.713 61.369 62.100 -0.031 0.000 1.012 10 T CB 0.851 69.707 68.868 -0.019 0.000 1.221 10 T HN 0.787 nan 8.240 nan 0.000 0.499 11 R N 1.104 121.618 120.500 0.023 0.000 2.822 11 R HA 0.271 4.604 4.340 -0.011 0.000 0.277 11 R C 0.888 177.213 176.300 0.041 0.000 1.102 11 R CA -0.041 56.082 56.100 0.038 0.000 1.207 11 R CB 0.211 30.542 30.300 0.052 0.000 1.139 11 R HN 0.665 nan 8.270 nan 0.000 0.557 12 Q N -0.107 119.718 119.800 0.042 0.000 2.179 12 Q HA 0.094 4.427 4.340 -0.011 0.000 0.213 12 Q C -0.127 175.903 176.000 0.050 0.000 0.833 12 Q CA -0.244 55.585 55.803 0.044 0.000 0.990 12 Q CB 1.113 29.872 28.738 0.035 0.000 1.132 12 Q HN 0.564 nan 8.270 nan 0.000 0.493 13 S N 0.048 115.779 115.700 0.053 0.000 2.614 13 S HA 0.189 4.652 4.470 -0.011 0.000 0.265 13 S C -1.886 172.758 174.600 0.072 0.000 1.303 13 S CA -1.119 57.112 58.200 0.052 0.000 1.000 13 S CB 0.953 64.178 63.200 0.042 0.000 0.935 13 S HN -0.173 nan 8.310 nan 0.000 0.551 14 P HA -0.133 nan 4.420 nan 0.000 0.216 14 P C 1.631 179.006 177.300 0.125 0.000 1.157 14 P CA 0.648 63.799 63.100 0.085 0.000 0.880 14 P CB -0.048 31.682 31.700 0.050 0.000 0.791 15 L N -0.558 120.715 121.223 0.083 0.000 2.056 15 L HA -0.020 4.313 4.340 -0.011 0.000 0.207 15 L C 2.181 179.158 176.870 0.177 0.000 1.078 15 L CA 1.972 56.867 54.840 0.092 0.000 0.749 15 L CB -1.644 40.422 42.059 0.011 0.000 0.901 15 L HN -0.123 nan 8.230 nan 0.000 0.433 16 A N -0.629 122.271 122.820 0.132 0.000 1.898 16 A HA -0.132 4.182 4.320 -0.011 0.000 0.216 16 A C 2.255 179.934 177.584 0.159 0.000 1.181 16 A CA 1.840 53.955 52.037 0.130 0.000 0.620 16 A CB -0.793 18.258 19.000 0.086 0.000 0.819 16 A HN 0.489 nan 8.150 nan 0.000 0.442 17 L N -2.753 118.574 121.223 0.173 0.000 2.156 17 L HA -0.148 4.186 4.340 -0.011 0.000 0.208 17 L C 2.430 179.489 176.870 0.316 0.000 1.095 17 L CA 1.186 56.149 54.840 0.205 0.000 0.770 17 L CB -0.418 41.753 42.059 0.188 0.000 0.914 17 L HN 0.752 nan 8.230 nan 0.000 0.439 18 W N 1.132 122.511 121.300 0.132 0.000 2.338 18 W HA -0.251 4.402 4.660 -0.011 0.000 0.304 18 W C 2.542 179.155 176.519 0.155 0.000 1.212 18 W CA 1.604 59.026 57.345 0.127 0.000 1.264 18 W CB -0.008 29.480 29.460 0.047 0.000 1.142 18 W HN 0.124 nan 8.180 nan 0.000 0.512 19 Q N -0.292 119.757 119.800 0.415 0.000 2.119 19 Q HA -0.148 4.185 4.340 -0.011 0.000 0.201 19 Q C 2.435 178.503 176.000 0.112 0.000 0.972 19 Q CA 1.581 57.543 55.803 0.264 0.000 0.847 19 Q CB -0.617 28.277 28.738 0.260 0.000 0.903 19 Q HN 0.378 nan 8.270 nan 0.000 0.433 20 A N 0.446 123.305 122.820 0.065 0.000 1.898 20 A HA -0.210 4.104 4.320 -0.011 0.000 0.216 20 A C 1.500 178.997 177.584 -0.144 0.000 1.181 20 A CA 1.590 53.603 52.037 -0.040 0.000 0.620 20 A CB -0.650 18.305 19.000 -0.075 0.000 0.819 20 A HN 0.353 nan 8.150 nan 0.000 0.442 21 H N -2.759 116.241 119.070 -0.116 0.000 2.389 21 H HA -0.122 4.428 4.556 -0.010 0.000 0.299 21 H C 1.845 177.026 175.328 -0.246 0.000 1.081 21 H CA 2.080 58.016 56.048 -0.187 0.000 1.345 21 H CB -0.315 29.304 29.762 -0.239 0.000 1.393 21 H HN 0.689 nan 8.280 nan 0.000 0.520 22 Y N 0.630 120.687 120.300 -0.406 0.000 2.128 22 Y HA -0.267 4.276 4.550 -0.012 0.000 0.284 22 Y C 2.238 178.017 175.900 -0.202 0.000 1.154 22 Y CA 1.500 59.338 58.100 -0.437 0.000 1.149 22 Y CB -0.591 37.509 38.460 -0.600 0.000 0.976 22 Y HN -0.008 nan 8.280 nan 0.000 0.505 23 V N 1.235 121.106 119.914 -0.073 0.000 2.358 23 V HA -0.278 3.835 4.120 -0.011 0.000 0.246 23 V C 2.459 178.467 176.094 -0.143 0.000 1.047 23 V CA 2.249 64.479 62.300 -0.116 0.000 1.035 23 V CB -0.736 31.095 31.823 0.013 0.000 0.658 23 V HN 0.435 nan 8.190 nan 0.000 0.452 24 K N 0.100 120.419 120.400 -0.134 0.000 2.063 24 K HA -0.256 4.058 4.320 -0.011 0.000 0.208 24 K C 1.774 178.305 176.600 -0.114 0.000 1.048 24 K CA 2.144 58.356 56.287 -0.125 0.000 0.928 24 K CB -0.280 32.121 32.500 -0.165 0.000 0.713 24 K HN 0.418 nan 8.250 nan 0.000 0.442 25 D N 0.742 121.058 120.400 -0.139 0.000 2.117 25 D HA -0.122 4.512 4.640 -0.011 0.000 0.197 25 D C 1.764 177.972 176.300 -0.154 0.000 0.987 25 D CA 1.192 55.114 54.000 -0.129 0.000 0.829 25 D CB 0.011 40.730 40.800 -0.134 0.000 0.961 25 D HN 0.294 nan 8.370 nan 0.000 0.460 26 K N 0.139 120.402 120.400 -0.229 0.000 2.057 26 K HA -0.036 4.278 4.320 -0.011 0.000 0.206 26 K C 2.315 178.841 176.600 -0.123 0.000 1.050 26 K CA 0.451 56.611 56.287 -0.212 0.000 0.935 26 K CB -0.112 32.202 32.500 -0.310 0.000 0.715 26 K HN 0.113 nan 8.250 nan 0.000 0.439 27 L N 0.448 121.626 121.223 -0.075 0.000 1.989 27 L HA -0.232 4.101 4.340 -0.011 0.000 0.211 27 L C 2.524 179.414 176.870 0.033 0.000 1.071 27 L CA 1.055 55.916 54.840 0.036 0.000 0.749 27 L CB -0.353 41.725 42.059 0.033 0.000 0.890 27 L HN 0.251 nan 8.230 nan 0.000 0.431 28 M N -0.752 118.838 119.600 -0.018 0.000 2.213 28 M HA -0.153 4.321 4.480 -0.011 0.000 0.263 28 M C 2.495 178.766 176.300 -0.048 0.000 1.062 28 M CA 1.841 57.131 55.300 -0.017 0.000 1.105 28 M CB -1.404 31.180 32.600 -0.027 0.000 1.385 28 M HN 0.311 nan 8.290 nan 0.000 0.417 29 A N -0.574 122.198 122.820 -0.081 0.000 1.898 29 A HA -0.078 4.236 4.320 -0.011 0.000 0.216 29 A C 2.464 179.959 177.584 -0.147 0.000 1.181 29 A CA 1.941 53.920 52.037 -0.097 0.000 0.620 29 A CB -0.680 18.260 19.000 -0.100 0.000 0.819 29 A HN 0.474 nan 8.150 nan 0.000 0.442 30 S N -1.046 114.508 115.700 -0.244 0.000 2.461 30 S HA 0.011 4.474 4.470 -0.011 0.000 0.228 30 S C -0.056 174.145 174.600 -0.666 0.000 1.005 30 S CA 0.621 58.525 58.200 -0.494 0.000 0.942 30 S CB -0.209 62.585 63.200 -0.677 0.000 0.776 30 S HN 0.783 nan 8.310 nan 0.000 0.514 31 H N -0.517 118.534 119.070 -0.032 0.000 2.596 31 H HA 0.241 4.791 4.556 -0.010 0.000 0.240 31 H C -2.337 172.974 175.328 -0.028 0.000 1.406 31 H CA -1.423 54.609 56.048 -0.027 0.000 1.504 31 H CB 0.900 30.645 29.762 -0.029 0.000 1.688 31 H HN 0.023 nan 8.280 nan 0.000 0.546 32 P HA -0.116 nan 4.420 nan 0.000 0.225 32 P C 1.646 178.961 177.300 0.025 0.000 1.148 32 P CA 1.120 64.232 63.100 0.019 0.000 0.779 32 P CB 0.246 31.946 31.700 0.001 0.000 0.780 33 G N -0.857 107.966 108.800 0.038 0.000 2.813 33 G HA2 0.022 3.975 3.960 -0.011 0.000 0.209 33 G HA3 0.022 3.975 3.960 -0.011 0.000 0.209 33 G C 0.444 175.353 174.900 0.015 0.000 1.150 33 G CA -0.076 45.037 45.100 0.022 0.000 0.785 33 G HN 0.205 nan 8.290 nan 0.000 0.535 34 L N 1.272 122.510 121.223 0.026 0.000 2.417 34 L HA 0.436 4.769 4.340 -0.011 0.000 0.268 34 L C -0.143 176.723 176.870 -0.006 0.000 1.158 34 L CA -0.268 54.574 54.840 0.003 0.000 0.819 34 L CB 1.725 43.791 42.059 0.012 0.000 1.112 34 L HN -0.128 nan 8.230 nan 0.000 0.458 35 V N 5.540 125.444 119.914 -0.017 0.000 2.328 35 V HA 0.353 4.467 4.120 -0.011 0.000 0.278 35 V C -0.276 175.802 176.094 -0.028 0.000 1.021 35 V CA -0.680 61.608 62.300 -0.019 0.000 0.838 35 V CB 1.423 33.235 31.823 -0.018 0.000 0.999 35 V HN 0.488 nan 8.190 nan 0.000 0.447 36 V N 5.439 125.334 119.914 -0.032 0.000 2.394 36 V HA 0.447 4.561 4.120 -0.011 0.000 0.282 36 V C 0.065 176.128 176.094 -0.051 0.000 1.031 36 V CA -0.509 61.764 62.300 -0.046 0.000 0.881 36 V CB 1.574 33.364 31.823 -0.055 0.000 0.982 36 V HN 0.906 nan 8.190 nan 0.000 0.451 37 E N 4.490 124.660 120.200 -0.051 0.000 2.227 37 E HA 0.628 4.971 4.350 -0.011 0.000 0.268 37 E C -1.278 175.286 176.600 -0.061 0.000 0.907 37 E CA -0.785 55.586 56.400 -0.049 0.000 0.786 37 E CB 2.595 32.275 29.700 -0.034 0.000 1.191 37 E HN 0.491 nan 8.360 nan 0.000 0.411 38 L N 1.829 123.014 121.223 -0.064 0.000 2.322 38 L HA 0.486 4.820 4.340 -0.011 0.000 0.279 38 L C -0.546 176.301 176.870 -0.039 0.000 1.036 38 L CA -1.011 53.790 54.840 -0.066 0.000 0.807 38 L CB 1.448 43.455 42.059 -0.086 0.000 1.226 38 L HN 0.298 nan 8.230 nan 0.000 0.433 39 V N 3.124 123.018 119.914 -0.034 0.000 2.315 39 V HA 0.260 4.374 4.120 -0.011 0.000 0.265 39 V C -2.306 173.779 176.094 -0.014 0.000 1.019 39 V CA -1.346 60.943 62.300 -0.019 0.000 0.824 39 V CB 0.916 32.728 31.823 -0.018 0.000 1.072 39 V HN 0.589 nan 8.190 nan 0.000 0.448 40 P HA 0.621 nan 4.420 nan 0.000 0.282 40 P C -0.416 176.889 177.300 0.008 0.000 1.249 40 P CA -0.352 62.749 63.100 0.002 0.000 0.806 40 P CB 1.263 32.970 31.700 0.012 0.000 0.984 41 M N -0.246 119.362 119.600 0.013 0.000 3.782 41 M HA 0.735 5.208 4.480 -0.011 0.000 0.341 41 M C -1.548 174.766 176.300 0.023 0.000 1.544 41 M CA -0.912 54.398 55.300 0.017 0.000 0.892 41 M CB 1.341 33.950 32.600 0.014 0.000 2.101 41 M HN 0.115 nan 8.290 nan 0.000 0.498 61 L N -1.426 119.792 121.223 -0.010 0.000 4.354 61 L HA -0.023 4.310 4.340 -0.011 0.000 0.053 61 L C 2.769 179.646 176.870 0.013 0.000 3.971 61 L CA 3.082 57.923 54.840 0.001 0.000 0.948 61 L CB -1.734 40.324 42.059 -0.001 0.000 3.357 61 L HN 1.689 nan 8.230 nan 0.000 0.984 62 F N -0.135 119.827 119.950 0.020 0.000 2.317 62 F HA 0.407 4.928 4.527 -0.011 0.000 0.290 62 F C 2.980 178.821 175.800 0.068 0.000 1.075 62 F CA 3.081 61.106 58.000 0.043 0.000 1.380 62 F CB -0.719 38.313 39.000 0.054 0.000 1.093 62 F HN 2.168 nan 8.300 nan 0.000 0.524 63 V N -0.525 119.431 119.914 0.070 0.000 2.867 63 V HA -0.137 3.976 4.120 -0.011 0.000 0.260 63 V C 2.077 178.231 176.094 0.100 0.000 1.099 63 V CA 2.536 64.912 62.300 0.127 0.000 1.122 63 V CB -0.999 30.838 31.823 0.024 0.000 0.708 63 V HN 0.461 nan 8.190 nan 0.000 0.490 64 K N 1.210 121.640 120.400 0.050 0.000 2.032 64 K HA -0.150 4.164 4.320 -0.011 0.000 0.209 64 K C 2.000 178.630 176.600 0.051 0.000 1.048 64 K CA 2.191 58.503 56.287 0.041 0.000 0.927 64 K CB -0.625 31.887 32.500 0.021 0.000 0.712 64 K HN 0.642 nan 8.250 nan 0.000 0.441 65 E N 0.073 120.301 120.200 0.047 0.000 2.160 65 E HA -0.130 4.213 4.350 -0.011 0.000 0.195 65 E C 1.911 178.541 176.600 0.050 0.000 0.991 65 E CA 1.092 57.517 56.400 0.042 0.000 0.810 65 E CB -0.161 29.561 29.700 0.035 0.000 0.742 65 E HN 0.237 nan 8.360 nan 0.000 0.466 66 L N 0.455 121.721 121.223 0.073 0.000 2.056 66 L HA -0.146 4.187 4.340 -0.011 0.000 0.207 66 L C 2.219 179.137 176.870 0.080 0.000 1.078 66 L CA 1.223 56.106 54.840 0.072 0.000 0.749 66 L CB -0.367 41.748 42.059 0.093 0.000 0.901 66 L HN 0.132 nan 8.230 nan 0.000 0.433 67 E N -0.164 120.100 120.200 0.106 0.000 2.106 67 E HA -0.165 4.179 4.350 -0.011 0.000 0.192 67 E C 2.318 178.958 176.600 0.066 0.000 0.984 67 E CA 1.090 57.551 56.400 0.102 0.000 0.806 67 E CB -0.058 29.710 29.700 0.114 0.000 0.750 67 E HN 0.257 nan 8.360 nan 0.000 0.458 68 V N 1.649 121.594 119.914 0.052 0.000 2.282 68 V HA -0.330 3.784 4.120 -0.011 0.000 0.249 68 V C 2.394 178.506 176.094 0.030 0.000 1.057 68 V CA 2.033 64.355 62.300 0.036 0.000 1.032 68 V CB -0.786 31.055 31.823 0.029 0.000 0.645 68 V HN 0.330 nan 8.190 nan 0.000 0.447 69 A N -0.431 122.406 122.820 0.029 0.000 1.902 69 A HA -0.150 4.164 4.320 -0.011 0.000 0.217 69 A C 2.214 179.809 177.584 0.019 0.000 1.181 69 A CA 1.805 53.855 52.037 0.020 0.000 0.623 69 A CB -0.518 18.491 19.000 0.015 0.000 0.818 69 A HN 0.518 nan 8.150 nan 0.000 0.443 70 L N -0.841 120.399 121.223 0.029 0.000 2.046 70 L HA -0.163 4.170 4.340 -0.011 0.000 0.208 70 L C 2.481 179.365 176.870 0.023 0.000 1.077 70 L CA 1.057 55.912 54.840 0.025 0.000 0.747 70 L CB -0.519 41.564 42.059 0.040 0.000 0.896 70 L HN 0.353 nan 8.230 nan 0.000 0.432 71 L N -0.104 121.137 121.223 0.029 0.000 2.201 71 L HA -0.161 4.172 4.340 -0.011 0.000 0.212 71 L C 2.007 178.887 176.870 0.016 0.000 1.105 71 L CA 1.043 55.898 54.840 0.024 0.000 0.775 71 L CB -0.290 41.786 42.059 0.029 0.000 0.913 71 L HN 0.430 nan 8.230 nan 0.000 0.440 72 E N -1.148 119.060 120.200 0.014 0.000 2.496 72 E HA 0.069 4.413 4.350 -0.011 0.000 0.200 72 E C -0.235 176.369 176.600 0.006 0.000 1.016 72 E CA -0.127 56.279 56.400 0.010 0.000 0.962 72 E CB -0.164 29.542 29.700 0.010 0.000 1.071 72 E HN 0.378 nan 8.360 nan 0.000 0.457 73 N N 0.832 119.535 118.700 0.005 0.000 2.747 73 N HA -0.200 4.533 4.740 -0.011 0.000 0.249 73 N C 0.466 175.976 175.510 -0.002 0.000 1.107 73 N CA 0.665 53.715 53.050 0.000 0.000 0.707 73 N CB -0.831 37.655 38.487 -0.001 0.000 1.054 73 N HN 0.276 nan 8.380 nan 0.000 0.555 74 R N -0.326 120.174 120.500 0.000 0.000 2.254 74 R HA 0.428 4.761 4.340 -0.011 0.000 0.195 74 R C 0.464 176.760 176.300 -0.006 0.000 0.957 74 R CA 1.018 57.117 56.100 -0.002 0.000 1.024 74 R CB 0.574 30.874 30.300 0.002 0.000 0.952 74 R HN 0.283 nan 8.270 nan 0.000 0.484 75 A N -0.274 122.542 122.820 -0.006 0.000 2.594 75 A HA 0.364 4.678 4.320 -0.011 0.000 0.291 75 A C -0.931 176.646 177.584 -0.012 0.000 1.105 75 A CA -0.833 51.197 52.037 -0.012 0.000 0.694 75 A CB 1.526 20.519 19.000 -0.012 0.000 1.291 75 A HN -0.040 nan 8.150 nan 0.000 0.410 76 D N -0.322 120.067 120.400 -0.019 0.000 2.431 76 D HA 0.186 4.820 4.640 -0.011 0.000 0.227 76 D C 0.523 176.812 176.300 -0.018 0.000 1.030 76 D CA 1.303 55.291 54.000 -0.020 0.000 0.897 76 D CB 0.645 41.428 40.800 -0.027 0.000 1.058 76 D HN 0.662 nan 8.370 nan 0.000 0.500 77 I N -2.206 118.349 120.570 -0.024 0.000 2.865 77 I HA 0.735 4.898 4.170 -0.011 0.000 0.302 77 I C -1.664 174.426 176.117 -0.045 0.000 1.140 77 I CA -1.294 59.991 61.300 -0.024 0.000 1.021 77 I CB 2.701 40.686 38.000 -0.024 0.000 1.233 77 I HN -0.251 nan 8.210 nan 0.000 0.427 78 A N 4.461 127.242 122.820 -0.064 0.000 2.343 78 A HA 0.790 5.104 4.320 -0.011 0.000 0.316 78 A C -1.007 176.385 177.584 -0.319 0.000 1.104 78 A CA -0.630 51.296 52.037 -0.185 0.000 0.768 78 A CB 1.640 20.541 19.000 -0.165 0.000 1.213 78 A HN 0.559 nan 8.150 nan 0.000 0.456 79 V N 3.333 123.050 119.914 -0.330 0.000 2.435 79 V HA 0.503 4.617 4.120 -0.011 0.000 0.290 79 V C -0.467 175.456 176.094 -0.285 0.000 1.030 79 V CA -0.264 61.911 62.300 -0.208 0.000 0.881 79 V CB 1.185 32.977 31.823 -0.051 0.000 0.983 79 V HN 1.041 nan 8.190 nan 0.000 0.445 80 H N 0.765 119.885 119.070 0.083 0.000 2.865 80 H HA 0.509 5.058 4.556 -0.013 0.000 0.372 80 H C -0.305 175.066 175.328 0.072 0.000 1.173 80 H CA -0.742 55.350 56.048 0.074 0.000 1.147 80 H CB 1.621 31.428 29.762 0.076 0.000 1.805 80 H HN 0.561 nan 8.280 nan 0.000 0.553 81 S N 2.330 118.149 115.700 0.199 0.000 2.531 81 S HA -0.023 4.440 4.470 -0.011 0.000 0.279 81 S C 1.392 176.059 174.600 0.112 0.000 1.305 81 S CA -0.546 57.726 58.200 0.120 0.000 1.058 81 S CB 0.482 63.724 63.200 0.071 0.000 0.899 81 S HN 0.538 nan 8.310 nan 0.000 0.493 82 M N 3.315 122.971 119.600 0.093 0.000 2.143 82 M HA -0.184 4.290 4.480 -0.011 0.000 0.258 82 M C 2.058 178.381 176.300 0.038 0.000 1.071 82 M CA 1.732 57.077 55.300 0.075 0.000 1.088 82 M CB -1.211 31.433 32.600 0.073 0.000 1.360 82 M HN 0.781 nan 8.290 nan 0.000 0.404 83 K N -1.264 119.152 120.400 0.027 0.000 2.439 83 K HA -0.103 4.211 4.320 -0.011 0.000 0.197 83 K C 0.619 177.213 176.600 -0.010 0.000 1.041 83 K CA 1.252 57.544 56.287 0.008 0.000 0.970 83 K CB -0.084 32.418 32.500 0.003 0.000 0.773 83 K HN 0.203 nan 8.250 nan 0.000 0.479 84 D N 1.125 121.519 120.400 -0.010 0.000 2.360 84 D HA 0.043 4.676 4.640 -0.011 0.000 0.210 84 D C -0.113 176.115 176.300 -0.121 0.000 1.047 84 D CA 0.073 54.051 54.000 -0.036 0.000 0.854 84 D CB 0.488 41.293 40.800 0.009 0.000 0.936 84 D HN -0.032 nan 8.370 nan 0.000 0.514 85 V N 4.611 124.443 119.914 -0.137 0.000 2.529 85 V HA 0.078 4.192 4.120 -0.011 0.000 0.292 85 V C -1.653 174.318 176.094 -0.205 0.000 1.028 85 V CA -1.028 61.132 62.300 -0.234 0.000 1.074 85 V CB 0.521 32.290 31.823 -0.091 0.000 0.958 85 V HN 0.040 nan 8.190 nan 0.000 0.481 86 P HA 0.084 nan 4.420 nan 0.000 0.270 86 P C 0.846 177.902 177.300 -0.407 0.000 1.223 86 P CA -0.092 62.815 63.100 -0.322 0.000 0.785 86 P CB 1.111 32.587 31.700 -0.373 0.000 0.923 87 V N -0.030 119.715 119.914 -0.281 0.000 3.041 87 V HA -0.057 4.057 4.120 -0.011 0.000 0.260 87 V C 1.102 177.032 176.094 -0.273 0.000 1.105 87 V CA 1.574 63.754 62.300 -0.201 0.000 1.125 87 V CB -0.672 31.092 31.823 -0.099 0.000 0.730 87 V HN 0.575 nan 8.190 nan 0.000 0.479 88 E N -1.167 118.767 120.200 -0.444 0.000 2.393 88 E HA 0.549 4.893 4.350 -0.011 0.000 0.273 88 E C -1.668 174.541 176.600 -0.652 0.000 0.918 88 E CA -0.619 55.566 56.400 -0.359 0.000 0.773 88 E CB 2.463 32.070 29.700 -0.155 0.000 1.275 88 E HN 0.130 nan 8.360 nan 0.000 0.451 89 F N 0.649 120.594 119.950 -0.009 0.000 2.576 89 F HA 0.390 4.919 4.527 0.003 0.000 0.313 89 F C -1.997 173.803 175.800 0.000 0.000 1.078 89 F CA -1.925 56.073 58.000 -0.003 0.000 0.921 89 F CB 1.229 40.232 39.000 0.005 0.000 1.232 89 F HN 0.177 nan 8.300 nan 0.000 0.459 90 P HA 0.053 nan 4.420 nan 0.000 0.271 90 P C -0.996 176.370 177.300 0.110 0.000 1.218 90 P CA -0.509 62.656 63.100 0.108 0.000 0.780 90 P CB 0.856 32.606 31.700 0.083 0.000 0.901 91 Q N 0.933 120.775 119.800 0.071 0.000 2.436 91 Q HA 0.144 4.478 4.340 -0.011 0.000 0.326 91 Q C 1.117 177.140 176.000 0.040 0.000 1.079 91 Q CA 1.716 57.549 55.803 0.049 0.000 1.049 91 Q CB -0.727 28.030 28.738 0.033 0.000 1.047 91 Q HN 0.866 nan 8.270 nan 0.000 0.386 92 G N 2.936 111.751 108.800 0.025 0.000 2.213 92 G HA2 -0.221 3.732 3.960 -0.011 0.000 0.236 92 G HA3 -0.221 3.732 3.960 -0.011 0.000 0.236 92 G C -0.191 174.707 174.900 -0.003 0.000 0.991 92 G CA 0.039 45.144 45.100 0.008 0.000 0.629 92 G HN 0.528 nan 8.290 nan 0.000 0.517 93 L N 0.148 121.376 121.223 0.009 0.000 2.322 93 L HA 0.857 5.191 4.340 -0.011 0.000 0.269 93 L C 0.682 177.437 176.870 -0.192 0.000 1.012 93 L CA -0.469 54.358 54.840 -0.021 0.000 0.815 93 L CB 2.005 44.114 42.059 0.082 0.000 1.295 93 L HN 0.437 nan 8.230 nan 0.000 0.438 94 G N 0.895 109.494 108.800 -0.334 0.000 2.576 94 G HA2 0.442 4.395 3.960 -0.011 0.000 0.290 94 G HA3 0.442 4.395 3.960 -0.011 0.000 0.290 94 G C -2.204 172.405 174.900 -0.484 0.000 1.442 94 G CA -0.760 43.884 45.100 -0.760 0.000 0.792 94 G HN 0.391 nan 8.290 nan 0.000 0.491 95 L N 1.470 122.372 121.223 -0.536 0.000 2.315 95 L HA 0.573 4.906 4.340 -0.011 0.000 0.283 95 L C 0.991 177.806 176.870 -0.092 0.000 1.089 95 L CA 0.119 54.869 54.840 -0.149 0.000 0.833 95 L CB 1.218 43.269 42.059 -0.014 0.000 1.170 95 L HN 0.823 nan 8.230 nan 0.000 0.442 96 V N 0.583 120.479 119.914 -0.029 0.000 3.612 96 V HA 0.426 4.540 4.120 -0.011 0.000 0.268 96 V C 0.550 176.658 176.094 0.024 0.000 1.365 96 V CA 0.552 62.842 62.300 -0.016 0.000 1.044 96 V CB 0.078 31.887 31.823 -0.023 0.000 0.820 96 V HN 0.763 nan 8.190 nan 0.000 0.444 97 T N 2.026 116.611 114.554 0.050 0.000 2.916 97 T HA 0.741 5.084 4.350 -0.011 0.000 0.298 97 T C -0.825 173.936 174.700 0.101 0.000 1.031 97 T CA -0.049 62.095 62.100 0.074 0.000 0.993 97 T CB 2.370 71.282 68.868 0.074 0.000 1.045 97 T HN 0.198 nan 8.240 nan 0.000 0.454 98 I N 2.105 122.744 120.570 0.114 0.000 2.410 98 I HA 0.374 4.538 4.170 -0.011 0.000 0.286 98 I C 0.106 176.322 176.117 0.165 0.000 1.009 98 I CA -0.697 60.682 61.300 0.131 0.000 1.111 98 I CB 1.186 39.254 38.000 0.113 0.000 1.262 98 I HN 0.587 nan 8.210 nan 0.000 0.443 99 C N 3.615 123.024 119.300 0.182 0.000 2.480 99 C HA 0.138 4.591 4.460 -0.011 0.000 0.358 99 C C 0.995 176.090 174.990 0.175 0.000 1.309 99 C CA -0.443 58.708 59.018 0.221 0.000 2.465 99 C CB 0.432 28.372 27.740 0.334 0.000 2.379 99 C HN 0.698 nan 8.230 nan 0.000 0.642 100 E N 1.062 121.332 120.200 0.116 0.000 2.480 100 E HA -0.000 4.343 4.350 -0.011 0.000 0.258 100 E C 0.249 176.797 176.600 -0.086 0.000 0.984 100 E CA 0.112 56.387 56.400 -0.208 0.000 0.930 100 E CB 0.398 29.878 29.700 -0.368 0.000 0.936 100 E HN 0.416 nan 8.360 nan 0.000 0.466 101 R N 3.476 123.922 120.500 -0.090 0.000 2.489 101 R HA -0.015 4.319 4.340 -0.011 0.000 0.287 101 R C 0.402 176.689 176.300 -0.022 0.000 1.053 101 R CA -0.145 55.949 56.100 -0.011 0.000 1.036 101 R CB 0.625 30.949 30.300 0.039 0.000 0.966 101 R HN 0.565 nan 8.270 nan 0.000 0.432 102 E N 1.967 122.158 120.200 -0.014 0.000 2.849 102 E HA -0.014 4.329 4.350 -0.011 0.000 0.257 102 E C -0.710 175.885 176.600 -0.008 0.000 1.306 102 E CA -0.314 56.075 56.400 -0.019 0.000 1.058 102 E CB 0.506 30.174 29.700 -0.052 0.000 1.249 102 E HN 0.575 nan 8.360 nan 0.000 0.638 103 D N 1.103 121.491 120.400 -0.019 0.000 2.487 103 D HA -0.027 4.606 4.640 -0.011 0.000 0.243 103 D C -1.687 174.598 176.300 -0.025 0.000 1.154 103 D CA -0.959 53.032 54.000 -0.015 0.000 0.876 103 D CB 0.858 41.640 40.800 -0.031 0.000 1.161 103 D HN 0.124 nan 8.370 nan 0.000 0.478 104 P HA 0.086 nan 4.420 nan 0.000 0.261 104 P C 0.141 177.361 177.300 -0.134 0.000 1.268 104 P CA 0.039 63.112 63.100 -0.045 0.000 0.833 104 P CB 0.604 32.326 31.700 0.037 0.000 1.231 105 R N 0.664 121.088 120.500 -0.126 0.000 2.615 105 R HA 0.239 4.573 4.340 -0.011 0.000 0.270 105 R C 0.203 176.440 176.300 -0.105 0.000 1.081 105 R CA -0.534 55.480 56.100 -0.143 0.000 1.154 105 R CB 0.307 30.542 30.300 -0.109 0.000 1.063 105 R HN 0.049 nan 8.270 nan 0.000 0.519 106 D N 0.239 120.579 120.400 -0.101 0.000 2.344 106 D HA 0.306 4.940 4.640 -0.011 0.000 0.244 106 D C -0.507 175.771 176.300 -0.037 0.000 1.134 106 D CA 0.227 54.186 54.000 -0.067 0.000 0.930 106 D CB 1.317 42.082 40.800 -0.059 0.000 1.175 106 D HN 0.525 nan 8.370 nan 0.000 0.437 107 A N 1.087 123.894 122.820 -0.021 0.000 2.386 107 A HA 0.494 4.807 4.320 -0.011 0.000 0.311 107 A C -1.198 176.420 177.584 0.057 0.000 1.068 107 A CA -0.731 51.314 52.037 0.012 0.000 0.743 107 A CB 0.986 19.971 19.000 -0.025 0.000 1.258 107 A HN 0.409 nan 8.150 nan 0.000 0.429 108 F N 2.989 122.914 119.950 -0.042 0.000 2.411 108 F HA 0.588 5.108 4.527 -0.011 0.000 0.350 108 F C -0.628 175.159 175.800 -0.023 0.000 1.114 108 F CA -0.325 57.656 58.000 -0.031 0.000 1.135 108 F CB 1.157 40.145 39.000 -0.020 0.000 1.120 108 F HN 0.282 nan 8.300 nan 0.000 0.495 109 V N 5.544 125.099 119.914 -0.599 0.000 2.444 109 V HA 0.617 4.731 4.120 -0.011 0.000 0.294 109 V C -0.671 175.065 176.094 -0.598 0.000 1.022 109 V CA -0.491 61.543 62.300 -0.442 0.000 0.850 109 V CB 1.360 33.029 31.823 -0.256 0.000 0.992 109 V HN 0.838 nan 8.190 nan 0.000 0.426 110 S N 3.343 118.802 115.700 -0.400 0.000 2.542 110 S HA 0.406 4.869 4.470 -0.011 0.000 0.276 110 S C 0.187 174.736 174.600 -0.086 0.000 1.148 110 S CA -0.655 57.392 58.200 -0.254 0.000 0.886 110 S CB 1.720 64.766 63.200 -0.257 0.000 1.109 110 S HN 0.660 nan 8.310 nan 0.000 0.458 111 N N 2.730 121.401 118.700 -0.047 0.000 2.290 111 N HA 0.047 4.780 4.740 -0.011 0.000 0.179 111 N C 0.714 176.188 175.510 -0.061 0.000 1.016 111 N CA 0.813 53.838 53.050 -0.042 0.000 0.871 111 N CB -0.191 38.275 38.487 -0.037 0.000 0.987 111 N HN 0.568 nan 8.380 nan 0.000 0.431 112 N N -0.525 118.119 118.700 -0.093 0.000 2.282 112 N HA 0.040 4.774 4.740 -0.011 0.000 0.185 112 N C -0.594 174.577 175.510 -0.565 0.000 1.099 112 N CA 0.246 53.104 53.050 -0.320 0.000 0.878 112 N CB 0.515 38.760 38.487 -0.403 0.000 0.993 112 N HN 0.214 nan 8.380 nan 0.000 0.481 113 Y N -0.280 120.079 120.300 0.099 0.000 2.512 113 Y HA 0.302 4.845 4.550 -0.011 0.000 0.348 113 Y C 0.471 176.518 175.900 0.245 0.000 0.990 113 Y CA -1.054 57.145 58.100 0.165 0.000 1.033 113 Y CB 1.653 40.255 38.460 0.237 0.000 1.259 113 Y HN -0.249 nan 8.280 nan 0.000 0.461 114 D N 0.249 120.847 120.400 0.330 0.000 2.360 114 D HA 0.103 4.737 4.640 -0.011 0.000 0.210 114 D C -0.213 176.200 176.300 0.189 0.000 1.047 114 D CA 0.685 54.831 54.000 0.243 0.000 0.854 114 D CB 0.453 41.325 40.800 0.119 0.000 0.936 114 D HN 0.427 nan 8.370 nan 0.000 0.514 115 S N -1.871 113.831 115.700 0.003 0.000 2.587 115 S HA 0.271 4.735 4.470 -0.011 0.000 0.269 115 S C 0.594 174.573 174.600 -1.036 0.000 1.154 115 S CA -0.765 57.077 58.200 -0.595 0.000 0.824 115 S CB 0.584 63.609 63.200 -0.291 0.000 1.118 115 S HN -0.083 nan 8.310 nan 0.000 0.462 116 L N 0.820 121.270 121.223 -1.288 0.000 2.079 116 L HA -0.120 4.214 4.340 -0.011 0.000 0.210 116 L C 1.877 178.541 176.870 -0.344 0.000 1.081 116 L CA 1.677 56.095 54.840 -0.704 0.000 0.752 116 L CB -0.654 41.142 42.059 -0.438 0.000 0.896 116 L HN 0.710 nan 8.230 nan 0.000 0.433 117 D N 0.242 120.472 120.400 -0.284 0.000 2.149 117 D HA -0.172 4.462 4.640 -0.011 0.000 0.198 117 D C 2.156 178.381 176.300 -0.125 0.000 0.990 117 D CA 1.520 55.423 54.000 -0.161 0.000 0.839 117 D CB -0.044 40.683 40.800 -0.121 0.000 0.948 117 D HN 0.344 nan 8.370 nan 0.000 0.460 118 A N 0.210 122.960 122.820 -0.117 0.000 2.168 118 A HA 0.026 4.339 4.320 -0.011 0.000 0.215 118 A C 1.104 178.609 177.584 -0.132 0.000 1.152 118 A CA 0.097 52.115 52.037 -0.031 0.000 0.716 118 A CB -0.391 18.675 19.000 0.111 0.000 0.794 118 A HN 0.176 nan 8.150 nan 0.000 0.465 119 L N 1.310 122.378 121.223 -0.257 0.000 2.410 119 L HA 0.231 4.565 4.340 -0.011 0.000 0.273 119 L C -2.209 174.509 176.870 -0.254 0.000 1.152 119 L CA -1.828 52.750 54.840 -0.437 0.000 0.855 119 L CB 0.550 42.431 42.059 -0.297 0.000 1.129 119 L HN 0.077 nan 8.230 nan 0.000 0.463 120 P HA 0.136 nan 4.420 nan 0.000 0.274 120 P C -0.570 176.678 177.300 -0.087 0.000 1.246 120 P CA -0.522 62.515 63.100 -0.106 0.000 0.795 120 P CB 0.603 32.272 31.700 -0.051 0.000 1.006 121 A N 1.304 124.094 122.820 -0.050 0.000 2.520 121 A HA 0.401 4.714 4.320 -0.011 0.000 0.235 121 A C 1.514 179.080 177.584 -0.030 0.000 1.065 121 A CA 0.777 52.791 52.037 -0.037 0.000 0.764 121 A CB -1.496 17.489 19.000 -0.024 0.000 1.002 121 A HN 0.900 nan 8.150 nan 0.000 0.502 122 G N 1.287 110.073 108.800 -0.024 0.000 2.184 122 G HA2 -0.237 3.717 3.960 -0.011 0.000 0.264 122 G HA3 -0.237 3.717 3.960 -0.011 0.000 0.264 122 G C 0.578 175.470 174.900 -0.014 0.000 0.975 122 G CA 0.529 45.620 45.100 -0.015 0.000 0.642 122 G HN 1.265 nan 8.290 nan 0.000 0.536 123 S N 0.641 116.321 115.700 -0.033 0.000 2.573 123 S HA 0.472 4.936 4.470 -0.011 0.000 0.277 123 S C 0.648 175.254 174.600 0.009 0.000 1.346 123 S CA 0.034 58.216 58.200 -0.031 0.000 1.034 123 S CB 0.831 63.964 63.200 -0.111 0.000 0.879 123 S HN 0.327 nan 8.310 nan 0.000 0.528 124 I N 3.116 123.711 120.570 0.043 0.000 2.321 124 I HA 0.333 4.497 4.170 -0.011 0.000 0.291 124 I C -0.322 175.882 176.117 0.145 0.000 0.998 124 I CA -0.499 60.851 61.300 0.082 0.000 1.227 124 I CB 0.761 38.797 38.000 0.059 0.000 1.368 124 I HN 0.233 nan 8.210 nan 0.000 0.466 125 V N 5.185 125.179 119.914 0.132 0.000 2.448 125 V HA 0.636 4.749 4.120 -0.011 0.000 0.295 125 V C 0.641 176.783 176.094 0.080 0.000 1.025 125 V CA -0.687 61.676 62.300 0.106 0.000 0.859 125 V CB 1.704 33.569 31.823 0.071 0.000 0.988 125 V HN 0.898 nan 8.190 nan 0.000 0.431 126 G N 1.919 110.667 108.800 -0.086 0.000 2.325 126 G HA2 0.597 4.550 3.960 -0.011 0.000 0.298 126 G HA3 0.597 4.550 3.960 -0.011 0.000 0.298 126 G C -0.347 174.385 174.900 -0.279 0.000 1.134 126 G CA -0.221 44.664 45.100 -0.358 0.000 0.876 126 G HN 0.858 nan 8.290 nan 0.000 0.452 127 T N -0.190 114.268 114.554 -0.161 0.000 3.168 127 T HA 0.315 4.659 4.350 -0.011 0.000 0.373 127 T C 0.402 175.065 174.700 -0.061 0.000 1.681 127 T CA -0.429 61.602 62.100 -0.115 0.000 1.135 127 T CB 1.020 69.837 68.868 -0.084 0.000 1.477 127 T HN 0.250 nan 8.240 nan 0.000 0.480 128 S N 2.021 117.689 115.700 -0.054 0.000 2.557 128 S HA 0.255 4.719 4.470 -0.011 0.000 0.223 128 S C 0.690 175.271 174.600 -0.032 0.000 0.969 128 S CA -0.130 58.051 58.200 -0.031 0.000 0.927 128 S CB 0.245 63.432 63.200 -0.022 0.000 0.806 128 S HN 0.736 nan 8.310 nan 0.000 0.489 129 S N 1.752 117.428 115.700 -0.040 0.000 2.448 129 S HA 0.313 4.777 4.470 -0.011 0.000 0.279 129 S C 1.061 175.639 174.600 -0.037 0.000 1.195 129 S CA -0.546 57.631 58.200 -0.039 0.000 1.051 129 S CB 0.052 63.226 63.200 -0.043 0.000 0.948 129 S HN 0.401 nan 8.310 nan 0.000 0.493 130 L N 4.874 126.074 121.223 -0.039 0.000 2.275 130 L HA -0.011 4.323 4.340 -0.011 0.000 0.215 130 L C 2.759 179.602 176.870 -0.044 0.000 1.119 130 L CA 0.846 55.660 54.840 -0.043 0.000 0.790 130 L CB -0.379 41.647 42.059 -0.055 0.000 0.919 130 L HN 0.718 nan 8.230 nan 0.000 0.443 131 R N 0.764 121.238 120.500 -0.043 0.000 2.066 131 R HA -0.145 4.189 4.340 -0.011 0.000 0.232 131 R C 2.387 178.663 176.300 -0.041 0.000 1.131 131 R CA 1.290 57.365 56.100 -0.042 0.000 0.955 131 R CB -0.038 30.238 30.300 -0.041 0.000 0.851 131 R HN 0.251 nan 8.270 nan 0.000 0.432 132 R N 0.219 120.695 120.500 -0.040 0.000 2.075 132 R HA -0.153 4.181 4.340 -0.011 0.000 0.232 132 R C 2.531 178.813 176.300 -0.030 0.000 1.126 132 R CA 1.847 57.925 56.100 -0.037 0.000 0.963 132 R CB -0.312 29.964 30.300 -0.040 0.000 0.858 132 R HN 0.423 nan 8.270 nan 0.000 0.435 133 Q N 0.827 120.610 119.800 -0.029 0.000 2.050 133 Q HA -0.212 4.122 4.340 -0.011 0.000 0.202 133 Q C 2.429 178.415 176.000 -0.023 0.000 0.980 133 Q CA 2.138 57.928 55.803 -0.023 0.000 0.840 133 Q CB -0.193 28.532 28.738 -0.021 0.000 0.898 133 Q HN 0.593 nan 8.270 nan 0.000 0.424 134 C N -0.103 119.180 119.300 -0.029 0.000 2.422 134 C HA -0.071 4.383 4.460 -0.011 0.000 0.279 134 C C 2.362 177.337 174.990 -0.026 0.000 1.305 134 C CA 0.905 59.906 59.018 -0.028 0.000 1.757 134 C CB -1.055 26.665 27.740 -0.034 0.000 1.962 134 C HN 0.543 nan 8.230 nan 0.000 0.499 135 Q N 0.023 119.807 119.800 -0.028 0.000 2.163 135 Q HA 0.040 4.373 4.340 -0.011 0.000 0.198 135 Q C 2.250 178.235 176.000 -0.025 0.000 0.954 135 Q CA 0.780 56.566 55.803 -0.027 0.000 0.851 135 Q CB -0.208 28.510 28.738 -0.032 0.000 0.928 135 Q HN 0.511 nan 8.270 nan 0.000 0.459 136 L N 0.667 121.877 121.223 -0.022 0.000 2.046 136 L HA -0.109 4.225 4.340 -0.011 0.000 0.208 136 L C 2.236 179.095 176.870 -0.018 0.000 1.077 136 L CA 1.941 56.770 54.840 -0.018 0.000 0.747 136 L CB -1.096 40.958 42.059 -0.007 0.000 0.896 136 L HN 0.159 nan 8.230 nan 0.000 0.432 137 A N -1.317 121.493 122.820 -0.017 0.000 1.968 137 A HA -0.205 4.108 4.320 -0.011 0.000 0.217 137 A C 2.288 179.861 177.584 -0.018 0.000 1.169 137 A CA 1.363 53.390 52.037 -0.016 0.000 0.638 137 A CB -0.493 18.498 19.000 -0.015 0.000 0.812 137 A HN 0.513 nan 8.150 nan 0.000 0.446 138 E N 0.114 120.303 120.200 -0.019 0.000 2.058 138 E HA -0.253 4.091 4.350 -0.011 0.000 0.194 138 E C 2.134 178.722 176.600 -0.019 0.000 0.997 138 E CA 1.561 57.950 56.400 -0.018 0.000 0.801 138 E CB -0.083 29.606 29.700 -0.018 0.000 0.746 138 E HN 0.654 nan 8.360 nan 0.000 0.450 139 R N -0.962 119.524 120.500 -0.022 0.000 2.127 139 R HA 0.142 4.476 4.340 -0.011 0.000 0.217 139 R C 0.659 176.942 176.300 -0.028 0.000 1.074 139 R CA 0.394 56.478 56.100 -0.026 0.000 0.991 139 R CB 0.371 30.652 30.300 -0.031 0.000 0.895 139 R HN -0.124 nan 8.270 nan 0.000 0.450 140 R N 0.825 121.308 120.500 -0.028 0.000 2.653 140 R HA 0.176 4.509 4.340 -0.011 0.000 0.269 140 R C -2.238 174.048 176.300 -0.023 0.000 1.603 140 R CA -1.623 54.459 56.100 -0.030 0.000 1.671 140 R CB 1.156 31.433 30.300 -0.038 0.000 1.300 140 R HN 0.084 nan 8.270 nan 0.000 0.668 141 P HA -0.134 nan 4.420 nan 0.000 0.228 141 P C 0.510 177.801 177.300 -0.015 0.000 1.151 141 P CA 0.971 64.061 63.100 -0.016 0.000 0.770 141 P CB 0.341 32.032 31.700 -0.014 0.000 0.786 142 D N -0.396 119.993 120.400 -0.019 0.000 2.317 142 D HA -0.054 4.579 4.640 -0.011 0.000 0.211 142 D C 0.854 177.142 176.300 -0.019 0.000 0.966 142 D CA 0.209 54.197 54.000 -0.019 0.000 0.876 142 D CB -0.504 40.282 40.800 -0.024 0.000 0.927 142 D HN 0.223 nan 8.370 nan 0.000 0.519 143 L N 0.824 122.036 121.223 -0.018 0.000 2.395 143 L HA 0.313 4.646 4.340 -0.011 0.000 0.269 143 L C 0.481 177.350 176.870 -0.000 0.000 1.133 143 L CA -0.644 54.188 54.840 -0.012 0.000 0.812 143 L CB 1.501 43.553 42.059 -0.011 0.000 1.125 143 L HN -0.183 nan 8.230 nan 0.000 0.452 144 I N 3.909 124.484 120.570 0.009 0.000 2.304 144 I HA 0.216 4.380 4.170 -0.011 0.000 0.291 144 I C -0.218 175.920 176.117 0.036 0.000 1.018 144 I CA -0.409 60.901 61.300 0.017 0.000 1.260 144 I CB 1.082 39.091 38.000 0.014 0.000 1.390 144 I HN 0.298 nan 8.210 nan 0.000 0.475 145 I N 6.878 127.466 120.570 0.031 0.000 2.304 145 I HA 0.371 4.534 4.170 -0.011 0.000 0.291 145 I C 0.154 176.304 176.117 0.055 0.000 1.018 145 I CA -0.255 61.069 61.300 0.041 0.000 1.260 145 I CB 0.869 38.880 38.000 0.019 0.000 1.390 145 I HN 0.635 nan 8.210 nan 0.000 0.475 146 R N 3.647 124.208 120.500 0.102 0.000 2.562 146 R HA 0.403 4.737 4.340 -0.011 0.000 0.298 146 R C -0.149 176.243 176.300 0.154 0.000 0.961 146 R CA -0.383 55.803 56.100 0.143 0.000 0.881 146 R CB 1.732 32.161 30.300 0.216 0.000 1.159 146 R HN 0.700 nan 8.270 nan 0.000 0.450 147 S N 2.724 118.491 115.700 0.111 0.000 2.563 147 S HA 0.233 4.696 4.470 -0.011 0.000 0.284 147 S C -0.861 173.811 174.600 0.120 0.000 1.331 147 S CA -0.147 58.099 58.200 0.076 0.000 1.047 147 S CB 0.357 63.588 63.200 0.053 0.000 0.859 147 S HN 0.397 nan 8.310 nan 0.000 0.514 148 L N 4.641 125.873 121.223 0.016 0.000 2.505 148 L HA 0.633 4.966 4.340 -0.011 0.000 0.266 148 L C -0.852 175.996 176.870 -0.037 0.000 0.954 148 L CA -0.092 54.728 54.840 -0.033 0.000 0.852 148 L CB 1.857 43.741 42.059 -0.292 0.000 1.282 148 L HN 0.810 nan 8.230 nan 0.000 0.403 149 R N 2.509 123.005 120.500 -0.006 0.000 2.837 149 R HA 0.968 5.301 4.340 -0.011 0.000 0.271 149 R C -0.691 175.604 176.300 -0.008 0.000 0.993 149 R CA -0.442 55.652 56.100 -0.009 0.000 0.931 149 R CB 2.234 32.538 30.300 0.007 0.000 1.206 149 R HN 1.052 nan 8.270 nan 0.000 0.474 150 G N 1.045 109.838 108.800 -0.011 0.000 2.392 150 G HA2 -0.147 3.807 3.960 -0.011 0.000 0.677 150 G HA3 -0.147 3.807 3.960 -0.011 0.000 0.677 150 G C -1.486 173.405 174.900 -0.015 0.000 1.334 150 G CA -1.185 43.910 45.100 -0.007 0.000 0.961 150 G HN 0.479 nan 8.290 nan 0.000 0.616 151 N N -0.451 118.245 118.700 -0.008 0.000 2.416 151 N HA 0.195 4.929 4.740 -0.011 0.000 0.246 151 N C 2.027 177.521 175.510 -0.026 0.000 1.260 151 N CA 0.187 53.230 53.050 -0.011 0.000 0.897 151 N CB 1.206 39.692 38.487 -0.001 0.000 1.110 151 N HN 0.590 nan 8.380 nan 0.000 0.439 152 V N 1.553 121.446 119.914 -0.035 0.000 2.277 152 V HA -0.297 3.817 4.120 -0.011 0.000 0.253 152 V C 2.293 178.361 176.094 -0.044 0.000 1.067 152 V CA 2.461 64.731 62.300 -0.051 0.000 1.047 152 V CB -1.260 30.526 31.823 -0.063 0.000 0.649 152 V HN 0.902 nan 8.190 nan 0.000 0.447 153 G N -1.216 107.566 108.800 -0.031 0.000 2.440 153 G HA2 -0.275 3.679 3.960 -0.011 0.000 0.218 153 G HA3 -0.275 3.679 3.960 -0.011 0.000 0.218 153 G C 1.684 176.574 174.900 -0.017 0.000 1.154 153 G CA 1.574 46.659 45.100 -0.024 0.000 0.767 153 G HN 0.471 nan 8.290 nan 0.000 0.552 154 T N 0.198 114.746 114.554 -0.011 0.000 2.788 154 T HA -0.048 4.295 4.350 -0.011 0.000 0.268 154 T C 2.530 177.228 174.700 -0.002 0.000 1.044 154 T CA 0.997 63.096 62.100 -0.002 0.000 1.139 154 T CB -0.107 68.762 68.868 0.003 0.000 0.867 154 T HN 0.254 nan 8.240 nan 0.000 0.454 155 R N 0.357 120.843 120.500 -0.024 0.000 2.092 155 R HA 0.077 4.410 4.340 -0.011 0.000 0.231 155 R C 2.412 178.686 176.300 -0.043 0.000 1.119 155 R CA 0.959 57.031 56.100 -0.047 0.000 0.970 155 R CB -0.430 29.816 30.300 -0.089 0.000 0.864 155 R HN 0.367 nan 8.270 nan 0.000 0.440 156 L N 0.007 121.204 121.223 -0.043 0.000 2.093 156 L HA -0.143 4.191 4.340 -0.011 0.000 0.208 156 L C 2.389 179.254 176.870 -0.009 0.000 1.085 156 L CA 0.986 55.803 54.840 -0.038 0.000 0.755 156 L CB -0.317 41.715 42.059 -0.044 0.000 0.904 156 L HN 0.129 nan 8.230 nan 0.000 0.435 157 S N -0.048 115.653 115.700 0.001 0.000 2.356 157 S HA -0.181 4.282 4.470 -0.011 0.000 0.223 157 S C 1.935 176.558 174.600 0.037 0.000 1.032 157 S CA 1.337 59.545 58.200 0.013 0.000 1.005 157 S CB -0.074 63.133 63.200 0.012 0.000 0.867 157 S HN 0.368 nan 8.310 nan 0.000 0.449 158 K N 0.706 121.147 120.400 0.067 0.000 2.097 158 K HA -0.084 4.230 4.320 -0.011 0.000 0.206 158 K C 2.074 178.779 176.600 0.174 0.000 1.049 158 K CA 1.026 57.392 56.287 0.132 0.000 0.933 158 K CB -0.354 32.288 32.500 0.236 0.000 0.717 158 K HN 0.195 nan 8.250 nan 0.000 0.442 159 L N 1.912 123.227 121.223 0.153 0.000 1.994 159 L HA -0.196 4.138 4.340 -0.011 0.000 0.208 159 L C 1.414 178.322 176.870 0.063 0.000 1.071 159 L CA 2.000 56.916 54.840 0.128 0.000 0.745 159 L CB -0.458 41.618 42.059 0.029 0.000 0.892 159 L HN 0.086 nan 8.230 nan 0.000 0.431 160 D N -0.272 120.146 120.400 0.030 0.000 2.178 160 D HA -0.177 4.457 4.640 -0.011 0.000 0.201 160 D C 1.772 178.080 176.300 0.014 0.000 0.980 160 D CA 1.552 55.559 54.000 0.012 0.000 0.842 160 D CB -0.417 40.384 40.800 0.002 0.000 0.948 160 D HN 0.592 nan 8.370 nan 0.000 0.472 161 N N -0.512 118.201 118.700 0.021 0.000 2.521 161 N HA 0.084 4.817 4.740 -0.011 0.000 0.188 161 N C 1.112 176.622 175.510 0.000 0.000 1.146 161 N CA 0.471 53.527 53.050 0.009 0.000 0.893 161 N CB 0.520 39.012 38.487 0.010 0.000 0.975 161 N HN 0.190 nan 8.380 nan 0.000 0.451 162 G N 1.030 109.836 108.800 0.010 0.000 2.159 162 G HA2 -0.264 3.690 3.960 -0.011 0.000 0.227 162 G HA3 -0.264 3.690 3.960 -0.011 0.000 0.227 162 G C 0.634 175.503 174.900 -0.051 0.000 0.986 162 G CA 0.009 45.106 45.100 -0.005 0.000 0.651 162 G HN 0.382 nan 8.290 nan 0.000 0.523 163 E N -1.157 118.991 120.200 -0.087 0.000 2.204 163 E HA 0.050 4.393 4.350 -0.011 0.000 0.194 163 E C 0.187 176.418 176.600 -0.615 0.000 0.989 163 E CA 0.956 57.152 56.400 -0.340 0.000 0.824 163 E CB 0.065 29.536 29.700 -0.382 0.000 0.756 163 E HN 0.699 nan 8.360 nan 0.000 0.477 164 Y N -1.027 119.271 120.300 -0.003 0.000 2.553 164 Y HA 0.172 4.716 4.550 -0.010 0.000 0.347 164 Y C 0.589 176.499 175.900 0.016 0.000 1.019 164 Y CA -1.034 57.066 58.100 -0.001 0.000 1.032 164 Y CB 1.423 39.871 38.460 -0.019 0.000 1.284 164 Y HN -0.242 nan 8.280 nan 0.000 0.466 165 D N 0.984 121.493 120.400 0.182 0.000 2.234 165 D HA 0.218 4.851 4.640 -0.011 0.000 0.205 165 D C 0.242 176.632 176.300 0.150 0.000 0.962 165 D CA 1.075 55.188 54.000 0.188 0.000 0.855 165 D CB 0.517 41.424 40.800 0.177 0.000 0.951 165 D HN 0.521 nan 8.370 nan 0.000 0.500 166 A N 0.224 123.093 122.820 0.081 0.000 2.610 166 A HA 0.640 4.953 4.320 -0.011 0.000 0.291 166 A C -1.180 176.324 177.584 -0.132 0.000 1.086 166 A CA -0.799 51.166 52.037 -0.118 0.000 0.677 166 A CB 1.261 20.121 19.000 -0.232 0.000 1.278 166 A HN 0.107 nan 8.150 nan 0.000 0.414 167 I N -1.670 118.745 120.570 -0.258 0.000 3.042 167 I HA 0.785 4.948 4.170 -0.011 0.000 0.310 167 I C -1.398 174.596 176.117 -0.207 0.000 1.117 167 I CA -1.158 59.992 61.300 -0.250 0.000 1.003 167 I CB 2.030 39.843 38.000 -0.311 0.000 1.228 167 I HN 0.401 nan 8.210 nan 0.000 0.443 168 I N 4.431 124.913 120.570 -0.147 0.000 2.389 168 I HA 0.561 4.725 4.170 -0.011 0.000 0.288 168 I C -0.477 175.579 176.117 -0.102 0.000 0.999 168 I CA -0.386 60.861 61.300 -0.087 0.000 1.129 168 I CB 1.338 39.316 38.000 -0.037 0.000 1.288 168 I HN 0.584 nan 8.210 nan 0.000 0.444 169 L N 3.809 124.976 121.223 -0.092 0.000 2.303 169 L HA 0.747 5.081 4.340 -0.011 0.000 0.256 169 L C 0.237 177.061 176.870 -0.077 0.000 1.034 169 L CA -1.021 53.765 54.840 -0.091 0.000 0.832 169 L CB 2.137 44.134 42.059 -0.103 0.000 1.403 169 L HN 0.628 nan 8.230 nan 0.000 0.419 170 A N 0.464 123.237 122.820 -0.080 0.000 2.409 170 A HA 0.373 4.687 4.320 -0.011 0.000 0.262 170 A C 1.047 178.579 177.584 -0.086 0.000 1.113 170 A CA -0.375 51.615 52.037 -0.079 0.000 0.790 170 A CB 0.778 19.732 19.000 -0.078 0.000 1.046 170 A HN 0.554 nan 8.150 nan 0.000 0.496 171 V N 2.919 122.786 119.914 -0.078 0.000 2.278 171 V HA -0.370 3.744 4.120 -0.011 0.000 0.251 171 V C 2.932 178.963 176.094 -0.105 0.000 1.062 171 V CA 2.864 65.117 62.300 -0.079 0.000 1.038 171 V CB -1.273 30.512 31.823 -0.063 0.000 0.646 171 V HN 1.016 nan 8.190 nan 0.000 0.447 172 A N 0.226 122.981 122.820 -0.109 0.000 1.902 172 A HA -0.092 4.222 4.320 -0.011 0.000 0.217 172 A C 2.426 179.884 177.584 -0.210 0.000 1.181 172 A CA 1.963 53.913 52.037 -0.145 0.000 0.623 172 A CB -1.203 17.724 19.000 -0.121 0.000 0.818 172 A HN 0.550 nan 8.150 nan 0.000 0.443 173 G N -0.188 108.505 108.800 -0.178 0.000 2.418 173 G HA2 -0.162 3.792 3.960 -0.011 0.000 0.217 173 G HA3 -0.162 3.792 3.960 -0.011 0.000 0.217 173 G C 1.569 176.333 174.900 -0.227 0.000 1.158 173 G CA 1.056 46.034 45.100 -0.203 0.000 0.771 173 G HN 0.430 nan 8.290 nan 0.000 0.545 174 L N -0.027 121.092 121.223 -0.173 0.000 2.017 174 L HA -0.055 4.278 4.340 -0.011 0.000 0.208 174 L C 3.000 179.760 176.870 -0.182 0.000 1.073 174 L CA 1.374 56.121 54.840 -0.154 0.000 0.745 174 L CB -0.302 41.689 42.059 -0.114 0.000 0.894 174 L HN 0.166 nan 8.230 nan 0.000 0.432 175 K N -0.105 120.181 120.400 -0.189 0.000 2.032 175 K HA -0.197 4.116 4.320 -0.011 0.000 0.209 175 K C 2.237 178.653 176.600 -0.307 0.000 1.048 175 K CA 1.484 57.655 56.287 -0.193 0.000 0.927 175 K CB -0.199 32.207 32.500 -0.156 0.000 0.712 175 K HN 0.224 nan 8.250 nan 0.000 0.441 176 R N 0.705 120.895 120.500 -0.517 0.000 2.105 176 R HA -0.068 4.265 4.340 -0.011 0.000 0.239 176 R C 2.019 177.807 176.300 -0.853 0.000 1.135 176 R CA 1.078 56.547 56.100 -1.051 0.000 0.967 176 R CB -0.242 29.104 30.300 -1.591 0.000 0.861 176 R HN 0.159 nan 8.270 nan 0.000 0.442 177 L N -0.355 120.583 121.223 -0.475 0.000 2.599 177 L HA 0.157 4.490 4.340 -0.011 0.000 0.230 177 L C 1.012 177.796 176.870 -0.144 0.000 1.141 177 L CA 0.359 55.045 54.840 -0.256 0.000 0.877 177 L CB 0.117 42.071 42.059 -0.176 0.000 1.009 177 L HN 0.493 nan 8.230 nan 0.000 0.447 178 G N 0.524 109.236 108.800 -0.147 0.000 2.143 178 G HA2 -0.288 3.666 3.960 -0.011 0.000 0.248 178 G HA3 -0.288 3.666 3.960 -0.011 0.000 0.248 178 G C 0.420 175.279 174.900 -0.067 0.000 0.991 178 G CA 0.059 45.113 45.100 -0.076 0.000 0.689 178 G HN 0.344 nan 8.290 nan 0.000 0.522 179 L N 1.054 122.224 121.223 -0.089 0.000 2.984 179 L HA 0.237 4.571 4.340 -0.011 0.000 0.246 179 L C 2.137 178.964 176.870 -0.070 0.000 1.268 179 L CA 0.263 55.060 54.840 -0.073 0.000 1.054 179 L CB 0.131 42.142 42.059 -0.079 0.000 1.393 179 L HN 0.432 nan 8.230 nan 0.000 0.532 180 E N 0.139 120.299 120.200 -0.065 0.000 2.265 180 E HA -0.207 4.137 4.350 -0.011 0.000 0.196 180 E C 1.749 178.326 176.600 -0.039 0.000 0.996 180 E CA 1.461 57.828 56.400 -0.055 0.000 0.832 180 E CB -0.070 29.602 29.700 -0.048 0.000 0.756 180 E HN 0.521 nan 8.360 nan 0.000 0.491 181 S N 0.593 116.272 115.700 -0.035 0.000 2.469 181 S HA -0.033 4.430 4.470 -0.011 0.000 0.238 181 S C 1.814 176.396 174.600 -0.030 0.000 0.998 181 S CA 0.237 58.422 58.200 -0.026 0.000 0.957 181 S CB -0.125 63.061 63.200 -0.023 0.000 0.764 181 S HN 0.073 nan 8.310 nan 0.000 0.514 182 R N 0.719 121.193 120.500 -0.043 0.000 2.275 182 R HA 0.344 4.678 4.340 -0.011 0.000 0.199 182 R C 0.224 176.493 176.300 -0.052 0.000 0.989 182 R CA 0.067 56.135 56.100 -0.054 0.000 1.016 182 R CB -0.581 29.678 30.300 -0.069 0.000 0.918 182 R HN 0.519 nan 8.270 nan 0.000 0.473 183 I N 2.154 122.703 120.570 -0.035 0.000 2.389 183 I HA 0.037 4.200 4.170 -0.011 0.000 0.295 183 I C 1.547 177.675 176.117 0.019 0.000 1.117 183 I CA -0.032 61.259 61.300 -0.015 0.000 1.317 183 I CB 0.652 38.642 38.000 -0.016 0.000 1.431 183 I HN -0.208 nan 8.210 nan 0.000 0.521 184 R N 4.442 124.972 120.500 0.050 0.000 2.073 184 R HA 0.211 4.544 4.340 -0.011 0.000 0.229 184 R C 0.414 176.801 176.300 0.145 0.000 1.120 184 R CA 0.514 56.685 56.100 0.119 0.000 0.967 184 R CB 0.035 30.471 30.300 0.226 0.000 0.862 184 R HN 0.673 nan 8.270 nan 0.000 0.436 185 A N -0.135 122.791 122.820 0.177 0.000 2.488 185 A HA 0.676 4.990 4.320 -0.011 0.000 0.295 185 A C -1.196 176.440 177.584 0.087 0.000 1.045 185 A CA -0.473 51.633 52.037 0.116 0.000 0.703 185 A CB 1.554 20.611 19.000 0.096 0.000 1.271 185 A HN 0.181 nan 8.150 nan 0.000 0.400 186 A N 2.149 124.991 122.820 0.036 0.000 2.363 186 A HA 0.639 4.952 4.320 -0.011 0.000 0.270 186 A C -0.182 177.403 177.584 0.001 0.000 1.121 186 A CA -0.221 51.823 52.037 0.012 0.000 0.800 186 A CB -0.072 18.924 19.000 -0.007 0.000 1.052 186 A HN 0.884 nan 8.150 nan 0.000 0.493 187 L N 3.835 125.052 121.223 -0.011 0.000 2.276 187 L HA 0.326 4.660 4.340 -0.011 0.000 0.286 187 L C -2.185 174.651 176.870 -0.056 0.000 1.061 187 L CA -1.901 52.921 54.840 -0.030 0.000 0.807 187 L CB 1.123 43.166 42.059 -0.027 0.000 1.177 187 L HN 0.446 nan 8.230 nan 0.000 0.429 188 P HA 0.092 nan 4.420 nan 0.000 0.269 188 P C -2.044 175.204 177.300 -0.088 0.000 1.215 188 P CA -1.104 61.967 63.100 -0.050 0.000 0.780 188 P CB 0.176 31.864 31.700 -0.019 0.000 0.898 189 P HA -0.170 nan 4.420 nan 0.000 0.219 189 P C 0.837 178.079 177.300 -0.096 0.000 1.146 189 P CA 1.442 64.423 63.100 -0.198 0.000 0.808 189 P CB -0.035 31.495 31.700 -0.284 0.000 0.779 190 E N -1.260 118.920 120.200 -0.033 0.000 2.347 190 E HA -0.077 4.267 4.350 -0.011 0.000 0.196 190 E C 1.735 178.322 176.600 -0.021 0.000 1.008 190 E CA 0.699 57.096 56.400 -0.006 0.000 0.852 190 E CB -0.521 29.198 29.700 0.032 0.000 0.783 190 E HN 0.239 nan 8.360 nan 0.000 0.505 191 I N -1.007 119.540 120.570 -0.038 0.000 2.731 191 I HA 0.063 4.227 4.170 -0.011 0.000 0.260 191 I C 0.684 176.771 176.117 -0.049 0.000 1.138 191 I CA 0.560 61.836 61.300 -0.040 0.000 1.461 191 I CB -0.061 37.912 38.000 -0.044 0.000 1.128 191 I HN -0.140 nan 8.210 nan 0.000 0.438 192 S N 1.261 116.920 115.700 -0.068 0.000 2.620 192 S HA 0.374 4.838 4.470 -0.011 0.000 0.244 192 S C -0.901 173.629 174.600 -0.117 0.000 1.192 192 S CA -0.488 57.667 58.200 -0.076 0.000 1.148 192 S CB 0.239 63.400 63.200 -0.065 0.000 1.106 192 S HN 0.073 nan 8.310 nan 0.000 0.474 193 L N 6.544 127.705 121.223 -0.103 0.000 2.410 193 L HA 0.465 4.799 4.340 -0.011 0.000 0.273 193 L C -2.297 174.488 176.870 -0.142 0.000 1.144 193 L CA -1.051 53.710 54.840 -0.132 0.000 0.863 193 L CB 0.239 42.256 42.059 -0.069 0.000 1.140 193 L HN 0.354 nan 8.230 nan 0.000 0.463 194 P HA 0.081 nan 4.420 nan 0.000 0.268 194 P C -0.954 176.311 177.300 -0.058 0.000 1.208 194 P CA -0.128 62.868 63.100 -0.174 0.000 0.777 194 P CB 0.428 31.954 31.700 -0.290 0.000 0.875 195 A N 2.762 125.556 122.820 -0.044 0.000 2.466 195 A HA 0.122 4.436 4.320 -0.011 0.000 0.238 195 A C 0.334 177.928 177.584 0.018 0.000 1.074 195 A CA -0.364 51.665 52.037 -0.014 0.000 0.774 195 A CB -0.192 18.797 19.000 -0.019 0.000 1.015 195 A HN 0.495 nan 8.150 nan 0.000 0.498 196 V N 3.119 123.047 119.914 0.024 0.000 2.583 196 V HA 0.327 4.441 4.120 -0.011 0.000 0.302 196 V C 1.453 177.573 176.094 0.043 0.000 1.033 196 V CA 1.763 64.086 62.300 0.037 0.000 1.194 196 V CB -0.476 31.362 31.823 0.024 0.000 0.879 196 V HN 2.509 nan 8.190 nan 0.000 0.482 197 G N 3.529 112.367 108.800 0.063 0.000 2.180 197 G HA2 -0.356 3.598 3.960 -0.011 0.000 0.263 197 G HA3 -0.356 3.598 3.960 -0.011 0.000 0.263 197 G C 0.344 175.276 174.900 0.052 0.000 0.989 197 G CA 0.765 45.903 45.100 0.063 0.000 0.692 197 G HN 1.337 nan 8.290 nan 0.000 0.526 198 Q N -0.478 119.346 119.800 0.040 0.000 2.269 198 Q HA 0.365 4.699 4.340 -0.011 0.000 0.300 198 Q C 1.638 177.647 176.000 0.015 0.000 1.070 198 Q CA 1.669 57.478 55.803 0.010 0.000 0.957 198 Q CB -0.184 28.540 28.738 -0.023 0.000 1.131 198 Q HN 1.592 nan 8.270 nan 0.000 0.377 199 G N 1.928 110.724 108.800 -0.006 0.000 2.213 199 G HA2 -0.249 3.704 3.960 -0.011 0.000 0.236 199 G HA3 -0.249 3.704 3.960 -0.011 0.000 0.236 199 G C -0.106 174.792 174.900 -0.004 0.000 0.991 199 G CA -0.078 45.013 45.100 -0.015 0.000 0.629 199 G HN 0.983 nan 8.290 nan 0.000 0.517 200 A N -0.041 122.793 122.820 0.024 0.000 2.324 200 A HA 0.835 5.149 4.320 -0.011 0.000 0.330 200 A C 0.013 177.630 177.584 0.055 0.000 1.165 200 A CA -0.188 51.874 52.037 0.042 0.000 0.813 200 A CB 1.981 21.023 19.000 0.070 0.000 1.197 200 A HN 1.076 nan 8.150 nan 0.000 0.484 201 V N 1.597 121.551 119.914 0.067 0.000 2.509 201 V HA 0.635 4.748 4.120 -0.011 0.000 0.284 201 V C 0.941 177.124 176.094 0.148 0.000 1.047 201 V CA 0.269 62.633 62.300 0.106 0.000 0.952 201 V CB 1.492 33.379 31.823 0.107 0.000 0.988 201 V HN 1.129 nan 8.190 nan 0.000 0.469 202 G N 4.137 113.037 108.800 0.167 0.000 2.453 202 G HA2 0.789 4.743 3.960 -0.011 0.000 0.323 202 G HA3 0.789 4.743 3.960 -0.011 0.000 0.323 202 G C -1.143 173.874 174.900 0.194 0.000 1.198 202 G CA -0.640 44.567 45.100 0.179 0.000 0.959 202 G HN 0.595 nan 8.290 nan 0.000 0.482 203 I N 0.436 121.100 120.570 0.158 0.000 2.498 203 I HA 0.373 4.537 4.170 -0.011 0.000 0.290 203 I C -0.410 175.776 176.117 0.116 0.000 1.032 203 I CA -0.659 60.711 61.300 0.117 0.000 1.073 203 I CB 2.463 40.507 38.000 0.073 0.000 1.251 203 I HN 0.508 nan 8.210 nan 0.000 0.426 204 E N 5.807 126.087 120.200 0.133 0.000 2.191 204 E HA 0.685 5.028 4.350 -0.011 0.000 0.274 204 E C -1.131 175.500 176.600 0.052 0.000 0.948 204 E CA -0.520 55.953 56.400 0.121 0.000 0.802 204 E CB 2.086 31.968 29.700 0.303 0.000 1.137 204 E HN 0.845 nan 8.360 nan 0.000 0.397 205 C N 1.435 120.742 119.300 0.011 0.000 3.316 205 C HA 0.608 5.061 4.460 -0.011 0.000 0.360 205 C C -0.734 174.248 174.990 -0.013 0.000 1.560 205 C CA -1.120 57.899 59.018 0.001 0.000 1.229 205 C CB 0.691 28.425 27.740 -0.010 0.000 1.823 205 C HN 0.831 nan 8.230 nan 0.000 0.440 206 R N 1.154 121.647 120.500 -0.011 0.000 2.370 206 R HA 0.307 4.641 4.340 -0.011 0.000 0.309 206 R C 0.944 177.227 176.300 -0.027 0.000 1.059 206 R CA -0.194 55.897 56.100 -0.014 0.000 0.981 206 R CB 0.502 30.797 30.300 -0.008 0.000 0.972 206 R HN 0.667 nan 8.270 nan 0.000 0.437 207 L N 2.097 123.298 121.223 -0.038 0.000 2.127 207 L HA -0.234 4.099 4.340 -0.011 0.000 0.211 207 L C 1.461 178.313 176.870 -0.029 0.000 1.089 207 L CA 1.451 56.265 54.840 -0.043 0.000 0.757 207 L CB -0.395 41.632 42.059 -0.053 0.000 0.899 207 L HN 0.694 nan 8.230 nan 0.000 0.434 208 D N -2.198 118.188 120.400 -0.022 0.000 2.349 208 D HA -0.116 4.518 4.640 -0.011 0.000 0.224 208 D C 0.670 176.959 176.300 -0.018 0.000 1.029 208 D CA 0.063 54.052 54.000 -0.018 0.000 0.879 208 D CB -0.384 40.408 40.800 -0.013 0.000 0.906 208 D HN 0.070 nan 8.370 nan 0.000 0.528 209 D N 0.675 121.063 120.400 -0.021 0.000 2.517 209 D HA 0.035 4.669 4.640 -0.011 0.000 0.220 209 D C 1.135 177.419 176.300 -0.026 0.000 1.158 209 D CA -0.122 53.865 54.000 -0.022 0.000 0.992 209 D CB 0.370 41.157 40.800 -0.022 0.000 1.058 209 D HN 0.088 nan 8.370 nan 0.000 0.516 210 S N 2.907 118.592 115.700 -0.024 0.000 2.447 210 S HA -0.161 4.302 4.470 -0.011 0.000 0.233 210 S C 1.887 176.467 174.600 -0.032 0.000 1.006 210 S CA 0.251 58.436 58.200 -0.025 0.000 0.957 210 S CB 0.016 63.203 63.200 -0.021 0.000 0.773 210 S HN 0.466 nan 8.310 nan 0.000 0.507 211 R N 1.193 121.672 120.500 -0.037 0.000 2.066 211 R HA -0.072 4.262 4.340 -0.011 0.000 0.232 211 R C 2.075 178.336 176.300 -0.065 0.000 1.131 211 R CA 1.886 57.955 56.100 -0.050 0.000 0.955 211 R CB -0.988 29.283 30.300 -0.049 0.000 0.851 211 R HN 0.452 nan 8.270 nan 0.000 0.432 212 T N 0.892 115.413 114.554 -0.054 0.000 2.746 212 T HA -0.091 4.252 4.350 -0.011 0.000 0.267 212 T C 1.818 176.490 174.700 -0.048 0.000 1.039 212 T CA 1.407 63.473 62.100 -0.056 0.000 1.142 212 T CB -0.133 68.711 68.868 -0.040 0.000 0.866 212 T HN 0.371 nan 8.240 nan 0.000 0.444 213 R N 0.857 121.336 120.500 -0.035 0.000 2.096 213 R HA -0.048 4.286 4.340 -0.011 0.000 0.235 213 R C 2.497 178.786 176.300 -0.019 0.000 1.127 213 R CA 1.238 57.325 56.100 -0.022 0.000 0.968 213 R CB -0.188 30.100 30.300 -0.020 0.000 0.861 213 R HN 0.530 nan 8.270 nan 0.000 0.440 214 E N 0.763 120.944 120.200 -0.031 0.000 2.077 214 E HA -0.157 4.186 4.350 -0.011 0.000 0.193 214 E C 1.988 178.567 176.600 -0.035 0.000 0.989 214 E CA 0.978 57.363 56.400 -0.025 0.000 0.800 214 E CB -0.044 29.634 29.700 -0.036 0.000 0.746 214 E HN 0.280 nan 8.360 nan 0.000 0.452 215 L N 0.471 121.624 121.223 -0.116 0.000 2.141 215 L HA -0.156 4.178 4.340 -0.011 0.000 0.209 215 L C 2.226 179.107 176.870 0.018 0.000 1.094 215 L CA 0.712 55.404 54.840 -0.246 0.000 0.763 215 L CB -0.199 41.667 42.059 -0.322 0.000 0.908 215 L HN 0.180 nan 8.230 nan 0.000 0.437 216 L N -0.761 120.472 121.223 0.018 0.000 2.395 216 L HA -0.027 4.307 4.340 -0.011 0.000 0.218 216 L C 2.793 179.704 176.870 0.068 0.000 1.130 216 L CA 0.418 55.288 54.840 0.050 0.000 0.826 216 L CB -0.613 41.461 42.059 0.024 0.000 0.941 216 L HN 0.191 nan 8.230 nan 0.000 0.451 217 A N 0.736 123.595 122.820 0.065 0.000 1.948 217 A HA -0.259 4.055 4.320 -0.011 0.000 0.220 217 A C 2.503 180.122 177.584 0.058 0.000 1.177 217 A CA 1.928 53.998 52.037 0.055 0.000 0.636 217 A CB -0.551 18.475 19.000 0.043 0.000 0.815 217 A HN 0.407 nan 8.150 nan 0.000 0.449 218 A N -1.324 121.540 122.820 0.073 0.000 2.067 218 A HA 0.153 4.467 4.320 -0.011 0.000 0.219 218 A C 1.796 179.397 177.584 0.028 0.000 1.158 218 A CA 1.344 53.400 52.037 0.030 0.000 0.661 218 A CB -0.333 18.650 19.000 -0.029 0.000 0.801 218 A HN 0.398 nan 8.150 nan 0.000 0.452 219 L N -0.483 120.767 121.223 0.045 0.000 2.446 219 L HA 0.132 4.465 4.340 -0.011 0.000 0.219 219 L C 0.871 177.797 176.870 0.093 0.000 1.116 219 L CA 0.286 55.153 54.840 0.045 0.000 0.844 219 L CB -0.851 41.228 42.059 0.033 0.000 0.970 219 L HN 0.366 nan 8.230 nan 0.000 0.457 220 N N -0.009 118.749 118.700 0.096 0.000 2.513 220 N HA -0.059 4.675 4.740 -0.011 0.000 0.268 220 N C -0.345 175.266 175.510 0.169 0.000 1.180 220 N CA 0.248 53.373 53.050 0.125 0.000 0.948 220 N CB 0.247 38.792 38.487 0.096 0.000 1.083 220 N HN 0.103 nan 8.380 nan 0.000 0.455 221 H N 3.051 122.180 119.070 0.097 0.000 2.638 221 H HA 0.064 4.613 4.556 -0.011 0.000 0.303 221 H C 0.642 176.040 175.328 0.117 0.000 1.034 221 H CA -0.279 55.830 56.048 0.102 0.000 1.225 221 H CB 0.391 30.209 29.762 0.094 0.000 1.394 221 H HN 0.820 nan 8.280 nan 0.000 0.477 222 H N 3.773 122.700 119.070 -0.238 0.000 2.353 222 H HA -0.162 4.387 4.556 -0.012 0.000 0.300 222 H C 1.736 176.986 175.328 -0.130 0.000 1.090 222 H CA 1.990 57.953 56.048 -0.141 0.000 1.327 222 H CB 0.508 30.196 29.762 -0.124 0.000 1.383 222 H HN 0.796 nan 8.280 nan 0.000 0.508 223 E N -0.157 119.831 120.200 -0.353 0.000 2.058 223 E HA -0.144 4.200 4.350 -0.011 0.000 0.194 223 E C 1.973 178.536 176.600 -0.061 0.000 0.997 223 E CA 1.830 58.092 56.400 -0.231 0.000 0.801 223 E CB 0.062 29.695 29.700 -0.111 0.000 0.746 223 E HN 0.380 nan 8.360 nan 0.000 0.450 224 T N 0.540 115.198 114.554 0.173 0.000 2.777 224 T HA -0.087 4.256 4.350 -0.011 0.000 0.266 224 T C 1.851 176.586 174.700 0.059 0.000 1.040 224 T CA 1.196 63.406 62.100 0.183 0.000 1.141 224 T CB -0.303 68.737 68.868 0.287 0.000 0.868 224 T HN 0.368 nan 8.240 nan 0.000 0.444 225 A N 1.257 124.095 122.820 0.029 0.000 1.902 225 A HA -0.005 4.308 4.320 -0.011 0.000 0.217 225 A C 2.289 179.836 177.584 -0.062 0.000 1.181 225 A CA 1.199 53.240 52.037 0.006 0.000 0.623 225 A CB -0.846 18.183 19.000 0.048 0.000 0.818 225 A HN 0.470 nan 8.150 nan 0.000 0.443 226 L N -1.155 119.958 121.223 -0.183 0.000 2.017 226 L HA -0.205 4.129 4.340 -0.011 0.000 0.208 226 L C 2.936 179.752 176.870 -0.092 0.000 1.073 226 L CA 1.490 56.225 54.840 -0.173 0.000 0.745 226 L CB -0.519 41.375 42.059 -0.276 0.000 0.894 226 L HN 0.348 nan 8.230 nan 0.000 0.432 227 R N -0.367 120.084 120.500 -0.082 0.000 2.080 227 R HA -0.142 4.192 4.340 -0.011 0.000 0.236 227 R C 2.194 178.463 176.300 -0.050 0.000 1.137 227 R CA 1.562 57.616 56.100 -0.075 0.000 0.943 227 R CB -0.625 29.631 30.300 -0.072 0.000 0.846 227 R HN 0.230 nan 8.270 nan 0.000 0.431 228 V N 0.567 120.472 119.914 -0.015 0.000 2.515 228 V HA -0.193 3.921 4.120 -0.011 0.000 0.250 228 V C 2.216 178.317 176.094 0.012 0.000 1.058 228 V CA 1.883 64.190 62.300 0.012 0.000 1.064 228 V CB -0.542 31.305 31.823 0.041 0.000 0.675 228 V HN 0.410 nan 8.190 nan 0.000 0.461 229 T N 0.652 115.208 114.554 0.003 0.000 2.684 229 T HA -0.220 4.124 4.350 -0.011 0.000 0.267 229 T C 2.095 176.797 174.700 0.003 0.000 1.036 229 T CA 1.852 63.958 62.100 0.009 0.000 1.148 229 T CB -0.409 68.462 68.868 0.003 0.000 0.863 229 T HN 0.590 nan 8.240 nan 0.000 0.436 230 A N 1.422 124.234 122.820 -0.015 0.000 1.877 230 A HA -0.137 4.177 4.320 -0.011 0.000 0.216 230 A C 2.191 179.764 177.584 -0.017 0.000 1.186 230 A CA 1.783 53.809 52.037 -0.019 0.000 0.620 230 A CB -0.584 18.393 19.000 -0.039 0.000 0.822 230 A HN 0.588 nan 8.150 nan 0.000 0.443 231 E N -0.688 119.499 120.200 -0.023 0.000 2.077 231 E HA -0.161 4.182 4.350 -0.011 0.000 0.193 231 E C 2.354 178.958 176.600 0.007 0.000 0.989 231 E CA 0.991 57.384 56.400 -0.013 0.000 0.800 231 E CB -0.138 29.561 29.700 -0.003 0.000 0.746 231 E HN 0.353 nan 8.360 nan 0.000 0.452 232 R N 0.231 120.742 120.500 0.017 0.000 2.090 232 R HA 0.009 4.343 4.340 -0.011 0.000 0.228 232 R C 2.261 178.578 176.300 0.027 0.000 1.110 232 R CA 0.994 57.112 56.100 0.029 0.000 0.973 232 R CB -0.401 29.928 30.300 0.048 0.000 0.869 232 R HN 0.140 nan 8.270 nan 0.000 0.440 233 A N 1.344 124.178 122.820 0.023 0.000 1.902 233 A HA -0.173 4.141 4.320 -0.011 0.000 0.217 233 A C 2.199 179.793 177.584 0.017 0.000 1.181 233 A CA 1.256 53.307 52.037 0.022 0.000 0.623 233 A CB -0.416 18.595 19.000 0.019 0.000 0.818 233 A HN 0.131 nan 8.150 nan 0.000 0.443 234 M N 0.470 120.077 119.600 0.011 0.000 2.065 234 M HA -0.171 4.303 4.480 -0.011 0.000 0.259 234 M C 1.806 178.116 176.300 0.016 0.000 1.069 234 M CA 1.853 57.159 55.300 0.010 0.000 1.110 234 M CB -1.393 31.207 32.600 0.000 0.000 1.328 234 M HN 0.528 nan 8.290 nan 0.000 0.405 235 N N -1.064 117.646 118.700 0.016 0.000 2.188 235 N HA -0.124 4.609 4.740 -0.011 0.000 0.184 235 N C 1.496 177.019 175.510 0.021 0.000 1.018 235 N CA 1.894 54.956 53.050 0.020 0.000 0.858 235 N CB -0.028 38.469 38.487 0.016 0.000 0.989 235 N HN 0.410 nan 8.380 nan 0.000 0.426 236 T N 0.902 115.466 114.554 0.017 0.000 2.708 236 T HA -0.139 4.204 4.350 -0.011 0.000 0.266 236 T C 1.939 176.646 174.700 0.011 0.000 1.037 236 T CA 1.089 63.195 62.100 0.012 0.000 1.146 236 T CB -0.128 68.753 68.868 0.021 0.000 0.865 236 T HN 0.138 nan 8.240 nan 0.000 0.435 237 R N 1.114 121.624 120.500 0.016 0.000 2.127 237 R HA 0.085 4.418 4.340 -0.011 0.000 0.238 237 R C 1.912 178.227 176.300 0.024 0.000 1.134 237 R CA 1.228 57.338 56.100 0.016 0.000 0.975 237 R CB -0.825 29.485 30.300 0.017 0.000 0.865 237 R HN 0.404 nan 8.270 nan 0.000 0.447 238 L N 0.533 121.778 121.223 0.036 0.000 2.554 238 L HA 0.120 4.453 4.340 -0.011 0.000 0.226 238 L C -0.029 176.900 176.870 0.098 0.000 1.137 238 L CA 0.445 55.325 54.840 0.067 0.000 0.863 238 L CB -0.315 41.784 42.059 0.068 0.000 0.985 238 L HN 0.293 nan 8.230 nan 0.000 0.451 239 E N -0.420 119.805 120.200 0.042 0.000 2.513 239 E HA -0.176 4.167 4.350 -0.011 0.000 0.257 239 E C 0.845 177.497 176.600 0.086 0.000 1.098 239 E CA 0.148 56.543 56.400 -0.008 0.000 0.752 239 E CB -1.801 27.826 29.700 -0.122 0.000 1.324 239 E HN 0.604 nan 8.360 nan 0.000 0.403 240 G N -0.017 108.849 108.800 0.109 0.000 2.631 240 G HA2 0.574 4.527 3.960 -0.011 0.000 0.271 240 G HA3 0.574 4.527 3.960 -0.011 0.000 0.271 240 G C 0.469 175.418 174.900 0.082 0.000 1.302 240 G CA 0.187 45.365 45.100 0.131 0.000 1.002 240 G HN 0.493 nan 8.290 nan 0.000 0.519 241 G N -3.305 105.532 108.800 0.062 0.000 2.345 241 G HA2 0.288 4.242 3.960 -0.011 0.000 0.296 241 G HA3 0.288 4.242 3.960 -0.011 0.000 0.296 241 G C 0.388 175.296 174.900 0.013 0.000 1.343 241 G CA 0.253 45.369 45.100 0.026 0.000 0.820 241 G HN 0.768 nan 8.290 nan 0.000 0.513 242 C N 0.652 119.951 119.300 -0.002 0.000 2.432 242 C HA -0.015 4.439 4.460 -0.011 0.000 0.282 242 C C 2.549 177.533 174.990 -0.010 0.000 1.388 242 C CA 1.426 60.439 59.018 -0.009 0.000 1.777 242 C CB -0.577 27.155 27.740 -0.013 0.000 1.882 242 C HN 0.719 nan 8.230 nan 0.000 0.520 243 Q N 1.008 120.809 119.800 0.002 0.000 2.329 243 Q HA 0.113 4.447 4.340 -0.011 0.000 0.208 243 Q C -0.121 175.854 176.000 -0.041 0.000 0.934 243 Q CA 0.754 56.553 55.803 -0.008 0.000 0.951 243 Q CB -0.379 28.369 28.738 0.016 0.000 1.017 243 Q HN 0.461 nan 8.270 nan 0.000 0.490 244 V N 2.356 122.242 119.914 -0.047 0.000 2.604 244 V HA 0.382 4.496 4.120 -0.011 0.000 0.305 244 V C -2.363 173.682 176.094 -0.082 0.000 1.043 244 V CA -1.956 60.283 62.300 -0.102 0.000 0.888 244 V CB 1.902 33.682 31.823 -0.072 0.000 0.995 244 V HN 0.056 nan 8.190 nan 0.000 0.429 245 P HA 0.365 nan 4.420 nan 0.000 0.237 245 P C -0.677 176.587 177.300 -0.059 0.000 1.788 245 P CA 0.254 63.310 63.100 -0.073 0.000 1.061 245 P CB -0.052 31.601 31.700 -0.079 0.000 1.967 246 I N 0.948 121.491 120.570 -0.044 0.000 2.436 246 I HA 0.488 4.651 4.170 -0.011 0.000 0.289 246 I C 0.671 176.774 176.117 -0.022 0.000 1.010 246 I CA -0.790 60.493 61.300 -0.028 0.000 1.098 246 I CB 2.493 40.484 38.000 -0.014 0.000 1.266 246 I HN 0.093 nan 8.210 nan 0.000 0.434 247 G N 2.722 111.510 108.800 -0.020 0.000 2.388 247 G HA2 0.582 4.536 3.960 -0.011 0.000 0.330 247 G HA3 0.582 4.536 3.960 -0.011 0.000 0.330 247 G C -1.075 173.824 174.900 -0.003 0.000 1.142 247 G CA -0.407 44.683 45.100 -0.017 0.000 0.908 247 G HN 0.459 nan 8.290 nan 0.000 0.473 248 S N 0.674 116.385 115.700 0.019 0.000 2.653 248 S HA 0.526 4.990 4.470 -0.011 0.000 0.268 248 S C -2.062 172.588 174.600 0.084 0.000 1.153 248 S CA -0.597 57.618 58.200 0.025 0.000 1.036 248 S CB 0.604 63.811 63.200 0.011 0.000 1.103 248 S HN 0.816 nan 8.310 nan 0.000 0.466 249 Y N 3.545 123.773 120.300 -0.120 0.000 2.358 249 Y HA 0.673 5.217 4.550 -0.010 0.000 0.324 249 Y C -1.003 174.781 175.900 -0.193 0.000 1.123 249 Y CA -0.433 57.585 58.100 -0.137 0.000 1.067 249 Y CB 1.327 39.698 38.460 -0.149 0.000 1.230 249 Y HN 0.809 nan 8.280 nan 0.000 0.429 250 A N 5.165 127.539 122.820 -0.744 0.000 2.355 250 A HA 0.849 5.162 4.320 -0.011 0.000 0.324 250 A C -1.142 176.021 177.584 -0.701 0.000 1.117 250 A CA -0.710 50.953 52.037 -0.624 0.000 0.785 250 A CB 1.395 20.226 19.000 -0.281 0.000 1.254 250 A HN 0.771 nan 8.150 nan 0.000 0.453 251 E N 0.760 120.712 120.200 -0.414 0.000 2.312 251 E HA 0.412 4.756 4.350 -0.011 0.000 0.267 251 E C -1.421 175.178 176.600 -0.002 0.000 0.894 251 E CA -0.768 55.530 56.400 -0.171 0.000 0.773 251 E CB 2.503 32.184 29.700 -0.033 0.000 1.241 251 E HN 0.550 nan 8.360 nan 0.000 0.432 252 L N 3.940 125.173 121.223 0.017 0.000 2.260 252 L HA 0.428 4.762 4.340 -0.011 0.000 0.289 252 L C -1.116 175.793 176.870 0.064 0.000 1.057 252 L CA -0.320 54.542 54.840 0.036 0.000 0.811 252 L CB 0.302 42.367 42.059 0.010 0.000 1.184 252 L HN 0.445 nan 8.230 nan 0.000 0.429 253 I N 4.400 125.011 120.570 0.069 0.000 2.512 253 I HA 0.188 4.351 4.170 -0.011 0.000 0.287 253 I C -0.538 175.588 176.117 0.014 0.000 1.069 253 I CA -0.534 60.795 61.300 0.049 0.000 1.056 253 I CB 1.813 39.845 38.000 0.053 0.000 1.229 253 I HN 0.547 nan 8.210 nan 0.000 0.429 254 D N 5.306 125.710 120.400 0.006 0.000 2.704 254 D HA -0.191 4.442 4.640 -0.011 0.000 0.232 254 D C 1.295 177.596 176.300 0.001 0.000 1.183 254 D CA 1.715 55.713 54.000 -0.003 0.000 0.647 254 D CB -0.786 40.001 40.800 -0.023 0.000 1.013 254 D HN 1.157 nan 8.370 nan 0.000 0.415 255 G N -0.305 108.501 108.800 0.011 0.000 2.168 255 G HA2 -0.346 3.608 3.960 -0.011 0.000 0.263 255 G HA3 -0.346 3.608 3.960 -0.011 0.000 0.263 255 G C 0.123 175.032 174.900 0.015 0.000 0.977 255 G CA 0.813 45.922 45.100 0.014 0.000 0.659 255 G HN 0.542 nan 8.290 nan 0.000 0.533 256 E N -0.571 119.641 120.200 0.018 0.000 2.277 256 E HA 0.585 4.929 4.350 -0.011 0.000 0.266 256 E C -0.069 176.560 176.600 0.049 0.000 0.901 256 E CA -1.212 55.205 56.400 0.028 0.000 0.782 256 E CB 1.565 31.278 29.700 0.021 0.000 1.228 256 E HN 0.055 nan 8.360 nan 0.000 0.424 257 I N 2.075 122.674 120.570 0.049 0.000 2.396 257 I HA 0.075 4.239 4.170 -0.011 0.000 0.289 257 I C -0.584 175.621 176.117 0.147 0.000 1.056 257 I CA -0.162 61.174 61.300 0.059 0.000 1.365 257 I CB 0.133 38.141 38.000 0.013 0.000 1.407 257 I HN 0.558 nan 8.210 nan 0.000 0.509 258 W N 9.473 130.730 121.300 -0.072 0.000 2.296 258 W HA 0.458 5.111 4.660 -0.011 0.000 0.316 258 W C -1.523 174.939 176.519 -0.094 0.000 1.022 258 W CA -1.311 55.996 57.345 -0.064 0.000 1.324 258 W CB 0.899 30.327 29.460 -0.053 0.000 1.227 258 W HN 0.263 nan 8.180 nan 0.000 0.409 259 L N 7.231 128.368 121.223 -0.144 0.000 2.282 259 L HA 0.599 4.933 4.340 -0.011 0.000 0.288 259 L C -0.342 176.336 176.870 -0.320 0.000 1.033 259 L CA -0.407 54.279 54.840 -0.257 0.000 0.807 259 L CB 0.834 42.834 42.059 -0.099 0.000 1.209 259 L HN 0.419 nan 8.230 nan 0.000 0.423 260 R N 3.741 124.010 120.500 -0.386 0.000 2.711 260 R HA 0.928 5.262 4.340 -0.011 0.000 0.284 260 R C -1.133 175.099 176.300 -0.113 0.000 0.968 260 R CA -0.720 55.230 56.100 -0.250 0.000 0.924 260 R CB 1.953 32.064 30.300 -0.316 0.000 1.162 260 R HN 0.791 nan 8.270 nan 0.000 0.465 261 A N 2.242 125.026 122.820 -0.061 0.000 2.556 261 A HA 0.804 5.118 4.320 -0.011 0.000 0.294 261 A C -1.696 175.876 177.584 -0.020 0.000 1.091 261 A CA -0.716 51.302 52.037 -0.031 0.000 0.704 261 A CB 1.473 20.461 19.000 -0.020 0.000 1.300 261 A HN 0.552 nan 8.150 nan 0.000 0.406 262 L N -1.770 119.443 121.223 -0.016 0.000 2.582 262 L HA 0.891 5.224 4.340 -0.011 0.000 0.257 262 L C -1.499 175.361 176.870 -0.018 0.000 0.974 262 L CA -0.734 54.096 54.840 -0.015 0.000 0.851 262 L CB 1.510 43.558 42.059 -0.018 0.000 1.424 262 L HN 0.477 nan 8.230 nan 0.000 0.412 263 V N 0.922 120.825 119.914 -0.018 0.000 2.577 263 V HA 0.950 5.063 4.120 -0.011 0.000 0.303 263 V C 0.321 176.397 176.094 -0.030 0.000 1.042 263 V CA 0.125 62.408 62.300 -0.027 0.000 0.872 263 V CB 1.535 33.344 31.823 -0.023 0.000 0.998 263 V HN 1.169 nan 8.190 nan 0.000 0.423 264 G N 2.488 111.265 108.800 -0.039 0.000 2.524 264 G HA2 0.706 4.660 3.960 -0.011 0.000 0.310 264 G HA3 0.706 4.660 3.960 -0.011 0.000 0.310 264 G C -0.431 174.442 174.900 -0.044 0.000 1.279 264 G CA -0.412 44.666 45.100 -0.036 0.000 0.974 264 G HN 1.078 nan 8.290 nan 0.000 0.484 265 A N 2.657 125.455 122.820 -0.037 0.000 2.488 265 A HA 0.539 4.852 4.320 -0.011 0.000 0.249 265 A C -1.079 176.483 177.584 -0.036 0.000 1.083 265 A CA -0.924 51.089 52.037 -0.039 0.000 0.768 265 A CB 0.587 19.569 19.000 -0.029 0.000 1.017 265 A HN 0.419 nan 8.150 nan 0.000 0.496 266 P HA -0.187 nan 4.420 nan 0.000 0.218 266 P C 0.670 177.955 177.300 -0.025 0.000 1.146 266 P CA 1.703 64.782 63.100 -0.034 0.000 0.813 266 P CB 0.113 31.792 31.700 -0.036 0.000 0.778 267 D N -1.817 118.570 120.400 -0.023 0.000 2.363 267 D HA 0.036 4.670 4.640 -0.011 0.000 0.226 267 D C 1.407 177.696 176.300 -0.017 0.000 1.020 267 D CA 0.697 54.687 54.000 -0.018 0.000 0.892 267 D CB -1.094 39.697 40.800 -0.015 0.000 0.900 267 D HN 0.209 nan 8.370 nan 0.000 0.531 268 G N 0.285 109.073 108.800 -0.020 0.000 2.184 268 G HA2 -0.385 3.569 3.960 -0.011 0.000 0.264 268 G HA3 -0.385 3.569 3.960 -0.011 0.000 0.264 268 G C 1.213 176.103 174.900 -0.016 0.000 0.975 268 G CA 0.965 46.054 45.100 -0.019 0.000 0.642 268 G HN 0.647 nan 8.290 nan 0.000 0.536 269 S N -1.383 114.308 115.700 -0.016 0.000 2.423 269 S HA 0.202 4.666 4.470 -0.011 0.000 0.231 269 S C 0.846 175.438 174.600 -0.012 0.000 1.014 269 S CA 1.688 59.880 58.200 -0.013 0.000 0.965 269 S CB 0.328 63.521 63.200 -0.013 0.000 0.785 269 S HN 0.878 nan 8.310 nan 0.000 0.495 270 Q N -0.148 119.643 119.800 -0.014 0.000 2.295 270 Q HA 0.555 4.888 4.340 -0.011 0.000 0.268 270 Q C -2.179 173.812 176.000 -0.015 0.000 1.010 270 Q CA -0.601 55.195 55.803 -0.013 0.000 0.856 270 Q CB 1.565 30.295 28.738 -0.012 0.000 1.349 270 Q HN 0.300 nan 8.270 nan 0.000 0.412 271 I N 4.968 125.531 120.570 -0.012 0.000 2.512 271 I HA 0.364 4.528 4.170 -0.011 0.000 0.287 271 I C -0.683 175.429 176.117 -0.008 0.000 1.069 271 I CA -0.785 60.507 61.300 -0.014 0.000 1.056 271 I CB 1.677 39.669 38.000 -0.014 0.000 1.229 271 I HN 0.586 nan 8.210 nan 0.000 0.429 272 I N 6.089 126.654 120.570 -0.009 0.000 2.315 272 I HA 0.462 4.626 4.170 -0.011 0.000 0.291 272 I C 0.332 176.448 176.117 -0.001 0.000 1.006 272 I CA -0.409 60.889 61.300 -0.003 0.000 1.265 272 I CB 0.826 38.825 38.000 -0.003 0.000 1.387 272 I HN 0.495 nan 8.210 nan 0.000 0.475 273 R N 3.184 123.687 120.500 0.005 0.000 2.807 273 R HA 0.869 5.202 4.340 -0.011 0.000 0.276 273 R C -0.211 176.099 176.300 0.016 0.000 0.979 273 R CA -0.883 55.221 56.100 0.007 0.000 0.928 273 R CB 2.844 33.152 30.300 0.012 0.000 1.191 273 R HN 0.879 nan 8.270 nan 0.000 0.471 274 G N 0.329 109.139 108.800 0.017 0.000 2.608 274 G HA2 0.443 4.397 3.960 -0.011 0.000 0.291 274 G HA3 0.443 4.397 3.960 -0.011 0.000 0.291 274 G C -1.813 173.108 174.900 0.035 0.000 1.425 274 G CA -0.679 44.439 45.100 0.030 0.000 0.787 274 G HN 0.613 nan 8.290 nan 0.000 0.484 275 E N -0.553 119.686 120.200 0.065 0.000 2.412 275 E HA 0.778 5.121 4.350 -0.011 0.000 0.279 275 E C -1.391 175.278 176.600 0.115 0.000 0.984 275 E CA -1.212 55.245 56.400 0.096 0.000 0.788 275 E CB 2.365 32.197 29.700 0.220 0.000 1.277 275 E HN 0.323 nan 8.360 nan 0.000 0.455 276 R N 1.100 121.680 120.500 0.133 0.000 2.725 276 R HA 0.558 4.892 4.340 -0.011 0.000 0.277 276 R C -1.070 175.357 176.300 0.212 0.000 0.987 276 R CA -0.876 55.299 56.100 0.126 0.000 0.901 276 R CB 2.208 32.548 30.300 0.067 0.000 1.207 276 R HN 0.737 nan 8.270 nan 0.000 0.463 277 R N 0.113 120.707 120.500 0.156 0.000 2.574 277 R HA 0.711 5.045 4.340 -0.011 0.000 0.288 277 R C -0.763 175.579 176.300 0.071 0.000 1.004 277 R CA -0.427 55.758 56.100 0.143 0.000 0.895 277 R CB 2.071 32.426 30.300 0.092 0.000 1.191 277 R HN 0.864 nan 8.270 nan 0.000 0.444 278 G N 1.124 109.960 108.800 0.060 0.000 2.428 278 G HA2 0.481 4.435 3.960 -0.011 0.000 0.304 278 G HA3 0.481 4.435 3.960 -0.011 0.000 0.304 278 G C -1.650 173.267 174.900 0.029 0.000 1.303 278 G CA -0.329 44.792 45.100 0.035 0.000 0.825 278 G HN 0.685 nan 8.290 nan 0.000 0.484 279 A N 0.182 123.015 122.820 0.022 0.000 2.425 279 A HA 0.630 4.943 4.320 -0.011 0.000 0.249 279 A C -0.962 176.634 177.584 0.020 0.000 1.084 279 A CA -0.533 51.516 52.037 0.020 0.000 0.781 279 A CB 0.371 19.382 19.000 0.018 0.000 1.019 279 A HN 0.317 nan 8.150 nan 0.000 0.490 280 P HA -0.242 nan 4.420 nan 0.000 0.217 280 P C 1.455 178.766 177.300 0.018 0.000 1.148 280 P CA 1.628 64.733 63.100 0.009 0.000 0.828 280 P CB 0.080 31.788 31.700 0.013 0.000 0.783 281 Q N -0.782 119.036 119.800 0.030 0.000 2.437 281 Q HA -0.141 4.192 4.340 -0.011 0.000 0.210 281 Q C 0.355 176.370 176.000 0.024 0.000 0.972 281 Q CA 1.419 57.242 55.803 0.033 0.000 0.903 281 Q CB -0.797 27.960 28.738 0.032 0.000 0.967 281 Q HN 0.291 nan 8.270 nan 0.000 0.486 282 D N 0.745 121.157 120.400 0.020 0.000 2.342 282 D HA 0.260 4.893 4.640 -0.011 0.000 0.221 282 D C 1.374 177.683 176.300 0.015 0.000 1.101 282 D CA 0.566 54.576 54.000 0.018 0.000 0.837 282 D CB 0.445 41.256 40.800 0.018 0.000 0.938 282 D HN 0.315 nan 8.370 nan 0.000 0.508 283 A N 1.354 124.180 122.820 0.010 0.000 1.884 283 A HA -0.296 4.017 4.320 -0.011 0.000 0.219 283 A C 2.109 179.697 177.584 0.006 0.000 1.197 283 A CA 1.840 53.879 52.037 0.003 0.000 0.637 283 A CB -0.522 18.473 19.000 -0.008 0.000 0.827 283 A HN 0.283 nan 8.150 nan 0.000 0.450 284 E N -1.160 119.047 120.200 0.011 0.000 2.038 284 E HA -0.250 4.094 4.350 -0.011 0.000 0.195 284 E C 2.231 178.840 176.600 0.015 0.000 1.000 284 E CA 1.403 57.812 56.400 0.015 0.000 0.803 284 E CB -0.133 29.578 29.700 0.019 0.000 0.750 284 E HN 0.595 nan 8.360 nan 0.000 0.448 285 Q N -0.113 119.696 119.800 0.015 0.000 2.119 285 Q HA -0.137 4.197 4.340 -0.011 0.000 0.201 285 Q C 2.227 178.236 176.000 0.015 0.000 0.972 285 Q CA 1.197 57.009 55.803 0.015 0.000 0.847 285 Q CB -0.285 28.462 28.738 0.015 0.000 0.903 285 Q HN 0.458 nan 8.270 nan 0.000 0.433 286 M N -0.266 119.343 119.600 0.015 0.000 2.073 286 M HA -0.173 4.301 4.480 -0.011 0.000 0.258 286 M C 2.182 178.490 176.300 0.013 0.000 1.070 286 M CA 1.953 57.264 55.300 0.017 0.000 1.103 286 M CB -0.846 31.766 32.600 0.020 0.000 1.321 286 M HN 0.316 nan 8.290 nan 0.000 0.405 287 G N 0.321 109.126 108.800 0.008 0.000 2.440 287 G HA2 -0.196 3.758 3.960 -0.011 0.000 0.218 287 G HA3 -0.196 3.758 3.960 -0.011 0.000 0.218 287 G C 1.431 176.337 174.900 0.010 0.000 1.154 287 G CA 0.861 45.964 45.100 0.004 0.000 0.767 287 G HN 0.418 nan 8.290 nan 0.000 0.552 288 I N 0.702 121.280 120.570 0.013 0.000 2.127 288 I HA -0.218 3.946 4.170 -0.011 0.000 0.241 288 I C 3.013 179.139 176.117 0.014 0.000 1.075 288 I CA 1.442 62.750 61.300 0.014 0.000 1.334 288 I CB -0.402 37.607 38.000 0.015 0.000 1.040 288 I HN 0.275 nan 8.210 nan 0.000 0.405 289 S N 0.953 116.662 115.700 0.015 0.000 2.365 289 S HA -0.223 4.240 4.470 -0.011 0.000 0.225 289 S C 2.017 176.627 174.600 0.017 0.000 1.039 289 S CA 1.674 59.883 58.200 0.016 0.000 1.033 289 S CB -0.390 62.821 63.200 0.018 0.000 0.887 289 S HN 0.334 nan 8.310 nan 0.000 0.447 290 L N 1.907 123.139 121.223 0.016 0.000 2.017 290 L HA 0.109 4.443 4.340 -0.011 0.000 0.208 290 L C 2.524 179.402 176.870 0.013 0.000 1.073 290 L CA 2.227 57.076 54.840 0.015 0.000 0.745 290 L CB -1.438 40.628 42.059 0.011 0.000 0.894 290 L HN 0.320 nan 8.230 nan 0.000 0.432 291 A N -0.755 122.073 122.820 0.013 0.000 1.917 291 A HA -0.273 4.041 4.320 -0.011 0.000 0.219 291 A C 2.199 179.793 177.584 0.017 0.000 1.182 291 A CA 2.069 54.116 52.037 0.015 0.000 0.633 291 A CB -0.722 18.289 19.000 0.017 0.000 0.819 291 A HN 0.635 nan 8.150 nan 0.000 0.448 292 E N -0.912 119.298 120.200 0.016 0.000 2.106 292 E HA -0.193 4.150 4.350 -0.011 0.000 0.192 292 E C 2.083 178.693 176.600 0.016 0.000 0.984 292 E CA 1.084 57.493 56.400 0.016 0.000 0.806 292 E CB -0.105 29.604 29.700 0.015 0.000 0.750 292 E HN 0.833 nan 8.360 nan 0.000 0.458 293 E N 0.944 121.154 120.200 0.016 0.000 2.077 293 E HA -0.196 4.148 4.350 -0.011 0.000 0.193 293 E C 2.084 178.692 176.600 0.014 0.000 0.989 293 E CA 0.769 57.179 56.400 0.016 0.000 0.800 293 E CB 0.011 29.721 29.700 0.018 0.000 0.746 293 E HN 0.223 nan 8.360 nan 0.000 0.452 294 L N 0.609 121.840 121.223 0.014 0.000 2.083 294 L HA -0.173 4.161 4.340 -0.011 0.000 0.209 294 L C 2.657 179.535 176.870 0.013 0.000 1.083 294 L CA 0.702 55.549 54.840 0.012 0.000 0.752 294 L CB -0.388 41.677 42.059 0.010 0.000 0.899 294 L HN 0.257 nan 8.230 nan 0.000 0.433 295 L N -0.233 121.000 121.223 0.017 0.000 2.083 295 L HA -0.208 4.126 4.340 -0.011 0.000 0.209 295 L C 1.848 178.727 176.870 0.016 0.000 1.083 295 L CA 1.576 56.428 54.840 0.020 0.000 0.752 295 L CB -0.437 41.637 42.059 0.024 0.000 0.899 295 L HN 0.374 nan 8.230 nan 0.000 0.433 296 N N -0.662 118.047 118.700 0.014 0.000 2.467 296 N HA -0.105 4.629 4.740 -0.011 0.000 0.184 296 N C 0.756 176.272 175.510 0.011 0.000 1.106 296 N CA 0.060 53.117 53.050 0.012 0.000 0.892 296 N CB 0.128 38.623 38.487 0.012 0.000 0.969 296 N HN 0.147 nan 8.380 nan 0.000 0.454 297 N N -0.398 118.309 118.700 0.010 0.000 2.328 297 N HA 0.169 4.903 4.740 -0.011 0.000 0.247 297 N C 0.421 175.935 175.510 0.006 0.000 1.165 297 N CA 0.083 53.139 53.050 0.009 0.000 0.873 297 N CB 0.403 38.895 38.487 0.009 0.000 1.125 297 N HN 0.194 nan 8.380 nan 0.000 0.513 298 G N -1.037 107.767 108.800 0.006 0.000 2.231 298 G HA2 -0.235 3.718 3.960 -0.011 0.000 0.206 298 G HA3 -0.235 3.718 3.960 -0.011 0.000 0.206 298 G C 1.088 175.989 174.900 0.002 0.000 0.996 298 G CA 0.200 45.302 45.100 0.003 0.000 0.645 298 G HN 0.467 nan 8.290 nan 0.000 0.498 299 A N 0.490 123.313 122.820 0.004 0.000 1.969 299 A HA 0.214 4.528 4.320 -0.011 0.000 0.218 299 A C 2.081 179.671 177.584 0.009 0.000 1.169 299 A CA 2.252 54.289 52.037 0.001 0.000 0.635 299 A CB -0.455 18.548 19.000 0.005 0.000 0.810 299 A HN 0.556 nan 8.150 nan 0.000 0.445 300 R N -0.093 120.419 120.500 0.020 0.000 2.096 300 R HA -0.222 4.112 4.340 -0.011 0.000 0.240 300 R C 1.872 178.191 176.300 0.030 0.000 1.139 300 R CA 2.105 58.226 56.100 0.035 0.000 0.952 300 R CB -0.227 30.091 30.300 0.031 0.000 0.854 300 R HN 0.548 nan 8.270 nan 0.000 0.436 301 E N 0.136 120.345 120.200 0.015 0.000 2.106 301 E HA -0.117 4.227 4.350 -0.011 0.000 0.192 301 E C 1.888 178.484 176.600 -0.006 0.000 0.984 301 E CA 1.308 57.714 56.400 0.009 0.000 0.806 301 E CB -0.055 29.648 29.700 0.005 0.000 0.750 301 E HN 0.408 nan 8.360 nan 0.000 0.458 302 I N 0.349 120.907 120.570 -0.019 0.000 2.179 302 I HA -0.268 3.896 4.170 -0.011 0.000 0.242 302 I C 2.083 178.151 176.117 -0.081 0.000 1.088 302 I CA 0.962 62.236 61.300 -0.043 0.000 1.357 302 I CB -0.214 37.759 38.000 -0.044 0.000 1.051 302 I HN 0.101 nan 8.210 nan 0.000 0.409 303 L N 0.530 121.702 121.223 -0.084 0.000 2.017 303 L HA -0.215 4.119 4.340 -0.011 0.000 0.208 303 L C 2.885 179.675 176.870 -0.132 0.000 1.073 303 L CA 1.378 56.100 54.840 -0.197 0.000 0.745 303 L CB -0.788 41.229 42.059 -0.069 0.000 0.894 303 L HN 0.247 nan 8.230 nan 0.000 0.432 304 A N -0.286 122.553 122.820 0.032 0.000 1.948 304 A HA -0.276 4.038 4.320 -0.011 0.000 0.220 304 A C 2.134 179.735 177.584 0.029 0.000 1.177 304 A CA 2.011 54.096 52.037 0.079 0.000 0.636 304 A CB -0.500 18.536 19.000 0.060 0.000 0.815 304 A HN 0.479 nan 8.150 nan 0.000 0.449 305 E N -1.076 119.113 120.200 -0.019 0.000 2.481 305 E HA 0.052 4.396 4.350 -0.011 0.000 0.195 305 E C 1.479 178.049 176.600 -0.050 0.000 1.047 305 E CA 0.467 56.853 56.400 -0.025 0.000 0.867 305 E CB 0.144 29.827 29.700 -0.028 0.000 0.858 305 E HN 0.471 nan 8.360 nan 0.000 0.513 306 V N -0.499 119.348 119.914 -0.112 0.000 2.627 306 V HA -0.119 3.995 4.120 -0.011 0.000 0.239 306 V C 1.296 177.326 176.094 -0.106 0.000 1.077 306 V CA 0.833 63.035 62.300 -0.163 0.000 1.103 306 V CB -0.377 31.265 31.823 -0.302 0.000 0.802 306 V HN 0.233 nan 8.190 nan 0.000 0.482 307 Y N 0.303 120.597 120.300 -0.010 0.000 2.497 307 Y HA 0.110 4.654 4.550 -0.010 0.000 0.292 307 Y C 1.200 177.095 175.900 -0.008 0.000 1.137 307 Y CA 0.018 58.111 58.100 -0.010 0.000 1.285 307 Y CB -0.747 37.706 38.460 -0.011 0.000 0.991 307 Y HN 0.301 nan 8.280 nan 0.000 0.556 308 N N 0.426 119.193 118.700 0.111 0.000 2.441 308 N HA -0.186 4.548 4.740 -0.011 0.000 0.292 308 N C 0.852 176.406 175.510 0.073 0.000 1.378 308 N CA 1.200 54.290 53.050 0.066 0.000 0.651 308 N CB -0.829 37.683 38.487 0.041 0.000 0.926 308 N HN 0.731 nan 8.380 nan 0.000 0.517 309 G N 2.277 111.118 108.800 0.068 0.000 3.922 309 G HA2 -0.313 3.641 3.960 -0.011 0.000 0.208 309 G HA3 -0.313 3.641 3.960 -0.011 0.000 0.208 309 G C -0.150 174.787 174.900 0.061 0.000 1.491 309 G CA 0.478 45.609 45.100 0.052 0.000 1.017 309 G HN 0.704 nan 8.290 nan 0.000 0.603 310 D N 2.371 122.812 120.400 0.068 0.000 2.434 310 D HA 0.562 5.196 4.640 -0.011 0.000 0.252 310 D C 0.388 176.743 176.300 0.091 0.000 1.185 310 D CA 1.244 55.259 54.000 0.026 0.000 0.886 310 D CB 0.750 41.512 40.800 -0.064 0.000 1.148 310 D HN 0.897 nan 8.370 nan 0.000 0.483 311 A N 4.184 127.033 122.820 0.049 0.000 2.374 311 A HA 0.669 4.983 4.320 -0.011 0.000 0.317 311 A C -2.544 175.057 177.584 0.028 0.000 1.094 311 A CA -1.551 50.542 52.037 0.093 0.000 0.765 311 A CB 1.197 20.240 19.000 0.072 0.000 1.268 311 A HN 0.495 nan 8.150 nan 0.000 0.438 312 P HA 0.413 nan 4.420 nan 0.000 0.271 312 P C -0.044 177.263 177.300 0.012 0.000 1.226 312 P CA 0.211 63.321 63.100 0.017 0.000 0.765 312 P CB 1.069 32.804 31.700 0.059 0.000 0.835 313 A N 0.000 122.816 122.820 -0.006 0.000 2.254 313 A HA 0.000 4.314 4.320 -0.011 0.000 0.244 313 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 313 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 313 A HN 0.000 nan 8.150 nan 0.000 0.486