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 3isv_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKQAIGFID SGVGGLTVVR EVLKQLPHEQ VYYLGDTARC PYGPRDKEEV DATA SEQUENCE AKFTWEXTNF LVDRGIKXLV IACNTATAAA LYDIREKLDI PVIGVIQPGS DATA SEQUENCE RAALKATRNN KIGVLGTLGT VESXAYPTAL KGLNRRVEVD SLACPKFVSV DATA SEQUENCE VESGEYKSAI AKKVVAESLL PLKSTKIDTV ILGCTHYPLL KPIIENFXGD DATA SEQUENCE GVAVINSGEE TASEVSALLD YHNLLDATDE EXEHRFFTTG STQIFKDIAK DATA SEQUENCE DWLNXPDXTV EHIKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.582 177.584 -0.003 0.000 1.274 0 A CA 0.000 52.041 52.037 0.006 0.000 0.836 0 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 Q N 0.717 120.493 119.800 -0.040 0.000 2.348 3 Q HA 0.674 5.025 4.340 0.019 0.000 0.271 3 Q C -0.709 175.229 176.000 -0.103 0.000 1.067 3 Q CA -0.888 54.858 55.803 -0.096 0.000 0.839 3 Q CB 2.271 30.955 28.738 -0.090 0.000 1.354 3 Q HN 0.677 nan 8.270 nan 0.000 0.447 4 A N 1.775 124.461 122.820 -0.223 0.000 2.271 4 A HA 0.536 4.868 4.320 0.019 0.000 0.288 4 A C -0.343 177.193 177.584 -0.080 0.000 1.094 4 A CA -0.509 51.434 52.037 -0.156 0.000 0.828 4 A CB 0.289 19.042 19.000 -0.411 0.000 1.091 4 A HN 0.698 nan 8.150 nan 0.000 0.493 5 I N 1.321 121.916 120.570 0.040 0.000 2.371 5 I HA 0.381 4.563 4.170 0.019 0.000 0.290 5 I C 1.048 177.156 176.117 -0.014 0.000 1.028 5 I CA -0.009 61.273 61.300 -0.030 0.000 1.345 5 I CB 1.250 39.255 38.000 0.010 0.000 1.407 5 I HN 0.666 nan 8.210 nan 0.000 0.501 6 G N 5.890 114.588 108.800 -0.171 0.000 2.395 6 G HA2 0.620 4.591 3.960 0.019 0.000 0.283 6 G HA3 0.620 4.591 3.960 0.019 0.000 0.283 6 G C -1.049 173.629 174.900 -0.370 0.000 1.178 6 G CA -0.229 44.826 45.100 -0.075 0.000 0.837 6 G HN 0.406 nan 8.290 nan 0.000 0.518 7 F N 1.275 121.253 119.950 0.047 0.000 2.547 7 F HA 0.518 5.057 4.527 0.020 0.000 0.316 7 F C 0.367 176.048 175.800 -0.198 0.000 1.121 7 F CA -0.969 57.022 58.000 -0.014 0.000 0.911 7 F CB 2.292 41.375 39.000 0.138 0.000 1.179 7 F HN 0.496 nan 8.300 nan 0.000 0.443 8 I N -0.228 120.315 120.570 -0.044 0.000 2.608 8 I HA 0.897 5.078 4.170 0.019 0.000 0.295 8 I C -1.730 174.307 176.117 -0.134 0.000 1.049 8 I CA -0.533 60.678 61.300 -0.148 0.000 1.063 8 I CB 2.322 40.277 38.000 -0.075 0.000 1.248 8 I HN 0.552 nan 8.210 nan 0.000 0.424 9 D N 2.153 122.439 120.400 -0.190 0.000 2.622 9 D HA 0.254 4.905 4.640 0.019 0.000 0.255 9 D C 0.534 176.707 176.300 -0.212 0.000 1.246 9 D CA 0.044 53.964 54.000 -0.133 0.000 0.795 9 D CB 2.234 43.018 40.800 -0.027 0.000 1.369 9 D HN 0.635 nan 8.370 nan 0.000 0.425 10 S N 0.115 115.614 115.700 -0.335 0.000 2.474 10 S HA 0.337 4.819 4.470 0.019 0.000 0.235 10 S C 1.122 175.675 174.600 -0.079 0.000 0.997 10 S CA 1.337 59.224 58.200 -0.520 0.000 0.949 10 S CB -0.092 62.669 63.200 -0.731 0.000 0.766 10 S HN 0.711 nan 8.310 nan 0.000 0.517 11 G N 0.553 109.418 108.800 0.107 0.000 2.947 11 G HA2 0.271 4.242 3.960 0.019 0.000 0.115 11 G HA3 0.271 4.242 3.960 0.019 0.000 0.115 11 G C 0.460 175.517 174.900 0.261 0.000 1.214 11 G CA 0.040 45.288 45.100 0.246 0.000 1.324 11 G HN 0.814 nan 8.290 nan 0.000 0.645 12 V N 0.127 120.043 119.914 0.003 0.000 3.506 12 V HA 0.384 4.515 4.120 0.019 0.000 0.263 12 V C 2.408 178.203 176.094 -0.499 0.000 1.203 12 V CA 1.914 64.059 62.300 -0.259 0.000 1.133 12 V CB -0.260 31.322 31.823 -0.402 0.000 0.802 12 V HN 1.047 nan 8.190 nan 0.000 0.459 13 G N 1.717 109.957 108.800 -0.933 0.000 2.469 13 G HA2 -0.181 3.790 3.960 0.019 0.000 0.219 13 G HA3 -0.181 3.790 3.960 0.019 0.000 0.219 13 G C 1.537 176.261 174.900 -0.293 0.000 1.150 13 G CA 0.957 45.568 45.100 -0.815 0.000 0.763 13 G HN 0.736 nan 8.290 nan 0.000 0.561 14 G N 0.731 109.533 108.800 0.002 0.000 2.479 14 G HA2 -0.132 3.839 3.960 0.019 0.000 0.220 14 G HA3 -0.132 3.839 3.960 0.019 0.000 0.220 14 G C 1.692 176.675 174.900 0.139 0.000 1.115 14 G CA 0.611 45.855 45.100 0.241 0.000 0.757 14 G HN 0.461 nan 8.290 nan 0.000 0.560 15 L N 1.282 122.428 121.223 -0.129 0.000 2.265 15 L HA -0.077 4.274 4.340 0.019 0.000 0.215 15 L C 3.184 180.027 176.870 -0.045 0.000 1.117 15 L CA 1.491 56.192 54.840 -0.232 0.000 0.782 15 L CB -0.710 41.128 42.059 -0.368 0.000 0.914 15 L HN 0.410 nan 8.230 nan 0.000 0.441 16 T N -4.053 110.422 114.554 -0.131 0.000 2.995 16 T HA -0.046 4.315 4.350 0.019 0.000 0.269 16 T C 1.692 176.467 174.700 0.126 0.000 1.091 16 T CA 0.792 62.923 62.100 0.052 0.000 1.128 16 T CB -0.279 68.495 68.868 -0.156 0.000 0.891 16 T HN 0.115 nan 8.240 nan 0.000 0.492 17 V N 1.048 121.007 119.914 0.075 0.000 2.446 17 V HA -0.026 4.105 4.120 0.019 0.000 0.244 17 V C 2.892 178.998 176.094 0.019 0.000 1.039 17 V CA 0.832 63.196 62.300 0.107 0.000 1.045 17 V CB -0.536 31.412 31.823 0.207 0.000 0.681 17 V HN 0.351 nan 8.190 nan 0.000 0.459 18 V N 0.436 120.266 119.914 -0.140 0.000 2.332 18 V HA -0.309 3.822 4.120 0.019 0.000 0.248 18 V C 2.595 178.615 176.094 -0.123 0.000 1.055 18 V CA 2.488 64.596 62.300 -0.319 0.000 1.038 18 V CB -0.843 30.749 31.823 -0.384 0.000 0.651 18 V HN 0.501 nan 8.190 nan 0.000 0.450 19 R N 0.015 120.510 120.500 -0.007 0.000 2.103 19 R HA -0.199 4.153 4.340 0.019 0.000 0.242 19 R C 2.253 178.534 176.300 -0.031 0.000 1.142 19 R CA 1.811 57.895 56.100 -0.026 0.000 0.960 19 R CB -0.101 30.196 30.300 -0.005 0.000 0.858 19 R HN 0.512 nan 8.270 nan 0.000 0.439 20 E N -0.168 120.042 120.200 0.017 0.000 2.158 20 E HA -0.080 4.281 4.350 0.019 0.000 0.191 20 E C 2.088 178.706 176.600 0.031 0.000 0.982 20 E CA 0.731 57.146 56.400 0.025 0.000 0.823 20 E CB -0.141 29.594 29.700 0.059 0.000 0.766 20 E HN 0.205 nan 8.360 nan 0.000 0.468 21 V N 1.746 121.685 119.914 0.041 0.000 2.343 21 V HA -0.225 3.907 4.120 0.019 0.000 0.247 21 V C 2.497 178.609 176.094 0.030 0.000 1.051 21 V CA 1.297 63.640 62.300 0.072 0.000 1.036 21 V CB -0.575 31.345 31.823 0.161 0.000 0.654 21 V HN 0.198 nan 8.190 nan 0.000 0.451 22 L N -0.301 120.909 121.223 -0.020 0.000 2.079 22 L HA -0.205 4.146 4.340 0.019 0.000 0.210 22 L C 2.683 179.549 176.870 -0.006 0.000 1.081 22 L CA 1.574 56.405 54.840 -0.016 0.000 0.752 22 L CB -0.645 41.382 42.059 -0.054 0.000 0.896 22 L HN 0.286 nan 8.230 nan 0.000 0.433 23 K N 0.254 120.644 120.400 -0.017 0.000 2.007 23 K HA -0.143 4.189 4.320 0.019 0.000 0.206 23 K C 2.016 178.606 176.600 -0.017 0.000 1.047 23 K CA 1.533 57.808 56.287 -0.020 0.000 0.937 23 K CB 0.013 32.498 32.500 -0.025 0.000 0.718 23 K HN 0.400 nan 8.250 nan 0.000 0.438 24 Q N -0.470 119.328 119.800 -0.004 0.000 2.331 24 Q HA 0.101 4.452 4.340 0.019 0.000 0.203 24 Q C 0.340 176.326 176.000 -0.024 0.000 0.944 24 Q CA 0.427 56.228 55.803 -0.005 0.000 0.892 24 Q CB 0.554 29.303 28.738 0.019 0.000 0.983 24 Q HN 0.161 nan 8.270 nan 0.000 0.482 25 L N 1.486 122.698 121.223 -0.019 0.000 2.678 25 L HA 0.237 4.589 4.340 0.019 0.000 0.250 25 L C -1.928 174.911 176.870 -0.053 0.000 1.455 25 L CA -1.063 53.754 54.840 -0.039 0.000 0.823 25 L CB 1.251 43.333 42.059 0.038 0.000 1.107 25 L HN -0.061 nan 8.230 nan 0.000 0.514 26 P HA -0.110 nan 4.420 nan 0.000 0.230 26 P C 0.686 178.005 177.300 0.032 0.000 1.158 26 P CA 1.232 64.303 63.100 -0.048 0.000 0.769 26 P CB 0.008 31.669 31.700 -0.064 0.000 0.807 27 H N -1.721 117.402 119.070 0.088 0.000 2.551 27 H HA 0.216 4.784 4.556 0.020 0.000 0.271 27 H C 0.451 175.837 175.328 0.096 0.000 0.984 27 H CA -0.423 55.672 56.048 0.078 0.000 1.164 27 H CB 0.212 30.006 29.762 0.054 0.000 1.437 27 H HN 0.070 nan 8.280 nan 0.000 0.550 28 E N 1.829 122.148 120.200 0.198 0.000 2.266 28 E HA 0.086 4.447 4.350 0.019 0.000 0.277 28 E C -0.303 176.464 176.600 0.278 0.000 1.018 28 E CA -0.427 56.092 56.400 0.198 0.000 0.840 28 E CB 1.899 31.700 29.700 0.169 0.000 1.082 28 E HN 0.401 nan 8.360 nan 0.000 0.395 29 Q N 1.692 121.634 119.800 0.238 0.000 2.286 29 Q HA 0.257 4.608 4.340 0.019 0.000 0.257 29 Q C -0.915 175.330 176.000 0.410 0.000 0.941 29 Q CA -0.458 55.532 55.803 0.311 0.000 0.912 29 Q CB 0.988 29.834 28.738 0.180 0.000 1.192 29 Q HN 0.221 nan 8.270 nan 0.000 0.410 30 V N 5.038 125.303 119.914 0.584 0.000 2.439 30 V HA 0.232 4.363 4.120 0.019 0.000 0.282 30 V C -0.977 175.388 176.094 0.453 0.000 1.039 30 V CA -0.472 62.066 62.300 0.396 0.000 0.913 30 V CB 0.749 32.544 31.823 -0.048 0.000 0.983 30 V HN 0.657 nan 8.190 nan 0.000 0.460 31 Y N 4.517 124.955 120.300 0.231 0.000 2.328 31 Y HA 0.520 5.081 4.550 0.019 0.000 0.336 31 Y C -0.535 175.556 175.900 0.318 0.000 0.960 31 Y CA -1.379 56.856 58.100 0.225 0.000 1.134 31 Y CB 1.508 40.128 38.460 0.266 0.000 1.166 31 Y HN 0.642 nan 8.280 nan 0.000 0.464 32 Y N 4.892 125.288 120.300 0.160 0.000 2.376 32 Y HA 0.652 5.214 4.550 0.020 0.000 0.340 32 Y C -1.889 174.187 175.900 0.293 0.000 0.965 32 Y CA -1.286 56.936 58.100 0.204 0.000 1.078 32 Y CB 1.340 39.821 38.460 0.036 0.000 1.193 32 Y HN 0.513 nan 8.280 nan 0.000 0.452 33 L N 6.132 127.216 121.223 -0.231 0.000 2.376 33 L HA 0.818 5.169 4.340 0.019 0.000 0.275 33 L C -0.718 175.941 176.870 -0.352 0.000 0.987 33 L CA -0.332 54.426 54.840 -0.136 0.000 0.828 33 L CB 1.558 43.565 42.059 -0.087 0.000 1.249 33 L HN 0.759 nan 8.230 nan 0.000 0.409 34 G N 2.269 111.013 108.800 -0.093 0.000 2.422 34 G HA2 0.320 4.291 3.960 0.019 0.000 0.317 34 G HA3 0.320 4.291 3.960 0.019 0.000 0.317 34 G C -0.694 174.201 174.900 -0.010 0.000 1.210 34 G CA -0.397 44.726 45.100 0.039 0.000 0.930 34 G HN 0.614 nan 8.290 nan 0.000 0.468 35 D N 2.329 122.700 120.400 -0.049 0.000 2.994 35 D HA 0.112 4.763 4.640 0.019 0.000 0.240 35 D C 1.865 178.176 176.300 0.019 0.000 1.195 35 D CA -0.160 53.821 54.000 -0.032 0.000 0.957 35 D CB 0.018 40.834 40.800 0.025 0.000 1.105 35 D HN 0.234 nan 8.370 nan 0.000 0.477 36 T N -0.256 114.333 114.554 0.059 0.000 2.721 36 T HA -0.231 4.131 4.350 0.019 0.000 0.268 36 T C 1.882 176.635 174.700 0.089 0.000 1.038 36 T CA 1.521 63.685 62.100 0.108 0.000 1.145 36 T CB -0.075 68.888 68.868 0.157 0.000 0.858 36 T HN 0.433 nan 8.240 nan 0.000 0.459 37 A N 1.159 124.016 122.820 0.061 0.000 2.067 37 A HA -0.026 4.306 4.320 0.019 0.000 0.219 37 A C 2.199 179.818 177.584 0.059 0.000 1.158 37 A CA 0.995 53.065 52.037 0.054 0.000 0.661 37 A CB -0.244 18.774 19.000 0.030 0.000 0.801 37 A HN 0.444 nan 8.150 nan 0.000 0.452 38 R N -1.946 118.606 120.500 0.086 0.000 2.472 38 R HA 0.158 4.509 4.340 0.019 0.000 0.279 38 R C -0.067 176.412 176.300 0.300 0.000 0.953 38 R CA -0.244 55.952 56.100 0.160 0.000 1.088 38 R CB -0.065 30.274 30.300 0.065 0.000 1.197 38 R HN 0.426 nan 8.270 nan 0.000 0.536 39 C N 3.754 123.171 119.300 0.194 0.000 2.648 39 C HA 0.246 4.718 4.460 0.019 0.000 0.419 39 C C -1.733 173.340 174.990 0.138 0.000 1.352 39 C CA -1.426 57.681 59.018 0.150 0.000 1.816 39 C CB 0.060 27.844 27.740 0.074 0.000 2.598 39 C HN 0.283 nan 8.230 nan 0.000 0.598 40 P HA 0.234 nan 4.420 nan 0.000 0.288 40 P C -0.509 176.978 177.300 0.313 0.000 1.267 40 P CA -0.185 63.002 63.100 0.145 0.000 0.815 40 P CB 0.589 32.334 31.700 0.074 0.000 0.989 41 Y N 0.971 121.306 120.300 0.058 0.000 2.490 41 Y HA 0.084 4.646 4.550 0.020 0.000 0.285 41 Y C 2.587 178.498 175.900 0.019 0.000 1.117 41 Y CA 0.928 59.067 58.100 0.065 0.000 1.262 41 Y CB -1.295 37.208 38.460 0.073 0.000 1.043 41 Y HN 0.492 nan 8.280 nan 0.000 0.553 42 G N 1.673 110.570 108.800 0.163 0.000 2.513 42 G HA2 -0.252 3.719 3.960 0.019 0.000 0.219 42 G HA3 -0.252 3.719 3.960 0.019 0.000 0.219 42 G C -0.638 174.292 174.900 0.049 0.000 1.160 42 G CA 1.073 46.221 45.100 0.079 0.000 0.767 42 G HN 0.317 nan 8.290 nan 0.000 0.571 43 P HA 0.176 nan 4.420 nan 0.000 0.262 43 P C 0.262 177.563 177.300 0.002 0.000 1.304 43 P CA -0.193 62.920 63.100 0.021 0.000 0.859 43 P CB 0.306 32.020 31.700 0.025 0.000 1.310 44 R N 0.619 121.112 120.500 -0.011 0.000 2.531 44 R HA 0.259 4.610 4.340 0.019 0.000 0.273 44 R C -0.106 176.136 176.300 -0.098 0.000 1.070 44 R CA -0.670 55.385 56.100 -0.076 0.000 1.112 44 R CB 0.246 30.447 30.300 -0.165 0.000 1.049 44 R HN -0.008 nan 8.270 nan 0.000 0.508 45 D N 1.491 121.821 120.400 -0.117 0.000 2.423 45 D HA -0.050 4.601 4.640 0.019 0.000 0.238 45 D C 1.078 177.293 176.300 -0.141 0.000 1.142 45 D CA 0.241 54.177 54.000 -0.107 0.000 0.884 45 D CB 0.798 41.539 40.800 -0.097 0.000 1.199 45 D HN 0.412 nan 8.370 nan 0.000 0.438 46 K N 1.763 122.105 120.400 -0.098 0.000 2.113 46 K HA -0.257 4.074 4.320 0.019 0.000 0.208 46 K C 1.554 178.087 176.600 -0.113 0.000 1.047 46 K CA 1.543 57.775 56.287 -0.092 0.000 0.928 46 K CB 0.112 32.580 32.500 -0.052 0.000 0.716 46 K HN 0.543 nan 8.250 nan 0.000 0.446 47 E N 0.544 120.680 120.200 -0.108 0.000 2.077 47 E HA -0.265 4.097 4.350 0.019 0.000 0.193 47 E C 1.966 178.453 176.600 -0.188 0.000 0.989 47 E CA 1.455 57.792 56.400 -0.104 0.000 0.800 47 E CB -0.031 29.622 29.700 -0.078 0.000 0.746 47 E HN 0.504 nan 8.360 nan 0.000 0.452 48 E N -0.093 119.928 120.200 -0.299 0.000 2.072 48 E HA -0.132 4.229 4.350 0.019 0.000 0.190 48 E C 2.144 178.236 176.600 -0.846 0.000 0.982 48 E CA 1.024 57.069 56.400 -0.590 0.000 0.803 48 E CB 0.196 29.523 29.700 -0.622 0.000 0.755 48 E HN 0.165 nan 8.360 nan 0.000 0.453 49 V N 1.269 120.837 119.914 -0.577 0.000 2.332 49 V HA -0.282 3.849 4.120 0.019 0.000 0.248 49 V C 2.418 178.363 176.094 -0.247 0.000 1.055 49 V CA 1.863 63.872 62.300 -0.486 0.000 1.038 49 V CB -0.695 30.985 31.823 -0.240 0.000 0.651 49 V HN 0.444 nan 8.190 nan 0.000 0.450 50 A N -0.341 122.390 122.820 -0.148 0.000 1.898 50 A HA -0.239 4.092 4.320 0.019 0.000 0.216 50 A C 2.332 179.986 177.584 0.118 0.000 1.181 50 A CA 2.037 54.074 52.037 -0.000 0.000 0.620 50 A CB -0.473 18.560 19.000 0.055 0.000 0.819 50 A HN 0.524 nan 8.150 nan 0.000 0.442 51 K N -1.226 119.194 120.400 0.034 0.000 2.032 51 K HA -0.173 4.158 4.320 0.019 0.000 0.209 51 K C 1.654 178.439 176.600 0.309 0.000 1.048 51 K CA 1.871 58.245 56.287 0.146 0.000 0.927 51 K CB -0.335 32.186 32.500 0.034 0.000 0.712 51 K HN 0.354 nan 8.250 nan 0.000 0.441 52 F N 1.208 121.155 119.950 -0.005 0.000 2.186 52 F HA -0.106 4.432 4.527 0.018 0.000 0.299 52 F C 2.492 178.349 175.800 0.095 0.000 1.090 52 F CA 1.138 59.139 58.000 0.001 0.000 1.307 52 F CB -1.329 37.560 39.000 -0.184 0.000 1.019 52 F HN 0.069 nan 8.300 nan 0.000 0.489 53 T N -1.300 113.410 114.554 0.260 0.000 2.821 53 T HA -0.228 4.133 4.350 0.019 0.000 0.267 53 T C 1.824 176.571 174.700 0.080 0.000 1.046 53 T CA 1.270 63.455 62.100 0.142 0.000 1.139 53 T CB -0.598 68.283 68.868 0.022 0.000 0.871 53 T HN 0.327 nan 8.240 nan 0.000 0.454 54 W N 1.728 123.076 121.300 0.081 0.000 2.388 54 W HA 0.035 4.707 4.660 0.020 0.000 0.294 54 W C 1.479 178.038 176.519 0.067 0.000 1.212 54 W CA 0.094 57.473 57.345 0.057 0.000 1.271 54 W CB -0.017 29.467 29.460 0.040 0.000 1.126 54 W HN 0.290 nan 8.180 nan 0.000 0.535 58 N N 1.553 120.389 118.700 0.226 0.000 2.104 58 N HA 0.022 4.773 4.740 0.019 0.000 0.190 58 N C 1.447 177.019 175.510 0.102 0.000 1.024 58 N CA 1.297 54.453 53.050 0.176 0.000 0.853 58 N CB -0.431 38.163 38.487 0.179 0.000 1.008 58 N HN 0.380 nan 8.380 nan 0.000 0.424 59 F N 1.590 121.534 119.950 -0.009 0.000 2.095 59 F HA -0.078 4.460 4.527 0.019 0.000 0.298 59 F C 2.081 177.825 175.800 -0.093 0.000 1.104 59 F CA 1.252 59.205 58.000 -0.078 0.000 1.232 59 F CB -0.216 38.708 39.000 -0.127 0.000 0.987 59 F HN -0.054 nan 8.300 nan 0.000 0.475 60 L N -0.916 120.346 121.223 0.065 0.000 2.131 60 L HA -0.141 4.210 4.340 0.019 0.000 0.206 60 L C 2.348 179.177 176.870 -0.068 0.000 1.087 60 L CA 0.587 55.430 54.840 0.005 0.000 0.767 60 L CB -0.687 41.441 42.059 0.114 0.000 0.917 60 L HN 0.010 nan 8.230 nan 0.000 0.441 61 V N -0.002 119.889 119.914 -0.039 0.000 2.392 61 V HA -0.299 3.832 4.120 0.019 0.000 0.249 61 V C 1.916 177.958 176.094 -0.087 0.000 1.059 61 V CA 1.855 64.127 62.300 -0.046 0.000 1.051 61 V CB -0.499 31.330 31.823 0.010 0.000 0.658 61 V HN 0.438 nan 8.190 nan 0.000 0.455 62 D N -0.231 120.090 120.400 -0.131 0.000 2.310 62 D HA -0.077 4.575 4.640 0.019 0.000 0.212 62 D C 2.092 178.280 176.300 -0.187 0.000 0.965 62 D CA 0.700 54.604 54.000 -0.160 0.000 0.879 62 D CB -0.184 40.502 40.800 -0.191 0.000 0.921 62 D HN 0.375 nan 8.370 nan 0.000 0.510 63 R N -0.288 120.082 120.500 -0.215 0.000 2.334 63 R HA 0.212 4.563 4.340 0.019 0.000 0.220 63 R C 0.934 177.154 176.300 -0.132 0.000 0.917 63 R CA 0.398 56.416 56.100 -0.136 0.000 1.073 63 R CB 0.477 30.744 30.300 -0.055 0.000 1.056 63 R HN 0.085 nan 8.270 nan 0.000 0.506 64 G N 2.629 111.350 108.800 -0.132 0.000 2.171 64 G HA2 -0.248 3.724 3.960 0.019 0.000 0.238 64 G HA3 -0.248 3.724 3.960 0.019 0.000 0.238 64 G C 0.292 175.092 174.900 -0.166 0.000 1.039 64 G CA 0.239 45.262 45.100 -0.128 0.000 0.759 64 G HN 0.474 nan 8.290 nan 0.000 0.501 65 I N -1.504 118.964 120.570 -0.170 0.000 2.754 65 I HA 0.572 4.753 4.170 0.019 0.000 0.285 65 I C 0.777 176.824 176.117 -0.116 0.000 1.166 65 I CA -0.449 60.751 61.300 -0.166 0.000 1.417 65 I CB 0.606 38.529 38.000 -0.129 0.000 1.382 65 I HN 0.349 nan 8.210 nan 0.000 0.588 69 V N 5.911 125.615 119.914 -0.350 0.000 2.378 69 V HA 0.484 4.615 4.120 0.019 0.000 0.288 69 V C 0.292 176.302 176.094 -0.140 0.000 1.016 69 V CA -0.403 61.740 62.300 -0.261 0.000 0.840 69 V CB 1.597 33.207 31.823 -0.355 0.000 0.994 69 V HN 0.589 nan 8.190 nan 0.000 0.431 70 I N 4.539 125.046 120.570 -0.105 0.000 2.293 70 I HA 0.253 4.435 4.170 0.019 0.000 0.299 70 I C 1.099 177.205 176.117 -0.017 0.000 1.153 70 I CA 0.099 61.353 61.300 -0.077 0.000 1.302 70 I CB 0.837 38.766 38.000 -0.117 0.000 1.460 70 I HN 0.713 nan 8.210 nan 0.000 0.552 71 A N 5.653 128.496 122.820 0.038 0.000 3.163 71 A HA 0.320 4.652 4.320 0.019 0.000 0.283 71 A C -0.034 177.579 177.584 0.049 0.000 1.412 71 A CA -0.220 51.877 52.037 0.099 0.000 1.053 71 A CB -0.173 18.969 19.000 0.237 0.000 1.082 71 A HN 0.730 nan 8.150 nan 0.000 0.639 72 C N 0.057 119.366 119.300 0.015 0.000 2.832 72 C HA 0.363 4.834 4.460 0.019 0.000 0.383 72 C C 0.978 175.968 174.990 0.001 0.000 1.046 72 C CA -0.818 58.205 59.018 0.008 0.000 1.242 72 C CB 0.150 27.888 27.740 -0.003 0.000 1.693 72 C HN 0.698 nan 8.230 nan 0.000 0.497 73 N N 1.769 120.473 118.700 0.006 0.000 2.106 73 N HA -0.132 4.619 4.740 0.019 0.000 0.188 73 N C 1.684 177.188 175.510 -0.009 0.000 1.029 73 N CA 1.902 54.952 53.050 -0.000 0.000 0.848 73 N CB 0.012 38.535 38.487 0.060 0.000 1.007 73 N HN 0.848 nan 8.380 nan 0.000 0.423 74 T N 0.943 115.512 114.554 0.026 0.000 2.788 74 T HA -0.031 4.331 4.350 0.019 0.000 0.268 74 T C 1.926 176.640 174.700 0.024 0.000 1.044 74 T CA 1.319 63.439 62.100 0.034 0.000 1.139 74 T CB -0.137 68.774 68.868 0.072 0.000 0.867 74 T HN 0.276 nan 8.240 nan 0.000 0.454 75 A N 0.375 123.231 122.820 0.059 0.000 1.902 75 A HA -0.059 4.273 4.320 0.019 0.000 0.217 75 A C 2.581 180.123 177.584 -0.069 0.000 1.181 75 A CA 2.336 54.392 52.037 0.032 0.000 0.623 75 A CB -1.273 17.774 19.000 0.080 0.000 0.818 75 A HN 0.550 nan 8.150 nan 0.000 0.443 76 T N 0.290 114.788 114.554 -0.093 0.000 2.708 76 T HA -0.057 4.305 4.350 0.019 0.000 0.266 76 T C 2.238 176.808 174.700 -0.216 0.000 1.037 76 T CA 1.728 63.726 62.100 -0.171 0.000 1.146 76 T CB -0.469 68.300 68.868 -0.166 0.000 0.865 76 T HN 0.604 nan 8.240 nan 0.000 0.435 77 A N 1.260 123.984 122.820 -0.161 0.000 1.902 77 A HA 0.155 4.487 4.320 0.019 0.000 0.217 77 A C 2.594 180.105 177.584 -0.122 0.000 1.181 77 A CA 1.865 53.812 52.037 -0.151 0.000 0.623 77 A CB -1.000 17.944 19.000 -0.094 0.000 0.818 77 A HN 0.514 nan 8.150 nan 0.000 0.443 78 A N -1.237 121.528 122.820 -0.093 0.000 1.929 78 A HA 0.365 4.697 4.320 0.019 0.000 0.216 78 A C 2.073 179.614 177.584 -0.072 0.000 1.176 78 A CA 2.025 54.022 52.037 -0.068 0.000 0.628 78 A CB -0.391 18.573 19.000 -0.060 0.000 0.816 78 A HN 1.249 nan 8.150 nan 0.000 0.444 79 A N -2.229 120.517 122.820 -0.123 0.000 2.548 79 A HA 0.433 4.764 4.320 0.019 0.000 0.236 79 A C 1.517 178.976 177.584 -0.208 0.000 1.246 79 A CA 0.523 52.476 52.037 -0.139 0.000 0.993 79 A CB -0.287 18.601 19.000 -0.187 0.000 1.209 79 A HN 0.449 nan 8.150 nan 0.000 0.570 80 L N -0.331 120.723 121.223 -0.281 0.000 1.990 80 L HA -0.163 4.188 4.340 0.019 0.000 0.213 80 L C 2.112 178.859 176.870 -0.205 0.000 1.072 80 L CA 2.448 57.094 54.840 -0.323 0.000 0.755 80 L CB -0.961 40.809 42.059 -0.482 0.000 0.889 80 L HN 0.473 nan 8.230 nan 0.000 0.432 81 Y N -0.316 119.950 120.300 -0.058 0.000 2.200 81 Y HA -0.192 4.370 4.550 0.020 0.000 0.290 81 Y C 2.560 178.459 175.900 -0.002 0.000 1.137 81 Y CA 1.360 59.441 58.100 -0.031 0.000 1.163 81 Y CB -1.102 37.347 38.460 -0.019 0.000 0.988 81 Y HN 0.386 nan 8.280 nan 0.000 0.518 82 D N 0.054 120.555 120.400 0.167 0.000 2.097 82 D HA -0.160 4.491 4.640 0.019 0.000 0.195 82 D C 1.979 178.396 176.300 0.194 0.000 0.989 82 D CA 1.416 55.537 54.000 0.202 0.000 0.827 82 D CB -0.282 40.678 40.800 0.266 0.000 0.966 82 D HN 0.299 nan 8.370 nan 0.000 0.456 83 I N -0.177 120.355 120.570 -0.063 0.000 2.252 83 I HA -0.163 4.019 4.170 0.019 0.000 0.245 83 I C 2.609 178.672 176.117 -0.090 0.000 1.102 83 I CA 0.646 61.767 61.300 -0.298 0.000 1.385 83 I CB -0.309 37.268 38.000 -0.705 0.000 1.064 83 I HN 0.012 nan 8.210 nan 0.000 0.414 84 R N 1.190 121.660 120.500 -0.049 0.000 2.091 84 R HA -0.258 4.093 4.340 0.019 0.000 0.238 84 R C 2.170 178.496 176.300 0.043 0.000 1.136 84 R CA 2.055 58.154 56.100 -0.001 0.000 0.959 84 R CB -0.146 30.179 30.300 0.041 0.000 0.856 84 R HN 0.339 nan 8.270 nan 0.000 0.437 85 E N 0.021 120.272 120.200 0.085 0.000 2.072 85 E HA -0.137 4.224 4.350 0.019 0.000 0.190 85 E C 1.677 178.339 176.600 0.102 0.000 0.982 85 E CA 1.274 57.726 56.400 0.086 0.000 0.803 85 E CB 0.248 30.007 29.700 0.097 0.000 0.755 85 E HN 0.284 nan 8.360 nan 0.000 0.453 86 K N -0.250 120.254 120.400 0.174 0.000 2.167 86 K HA 0.070 4.402 4.320 0.019 0.000 0.203 86 K C 0.439 177.141 176.600 0.170 0.000 1.052 86 K CA 0.198 56.606 56.287 0.203 0.000 0.956 86 K CB 0.183 32.892 32.500 0.348 0.000 0.735 86 K HN 0.131 nan 8.250 nan 0.000 0.451 87 L N 1.529 122.838 121.223 0.143 0.000 2.418 87 L HA 0.043 4.394 4.340 0.019 0.000 0.265 87 L C 0.534 177.419 176.870 0.025 0.000 1.143 87 L CA -0.204 54.685 54.840 0.080 0.000 0.809 87 L CB 0.664 42.739 42.059 0.028 0.000 1.124 87 L HN 0.068 nan 8.230 nan 0.000 0.456 88 D N 1.438 121.842 120.400 0.007 0.000 2.339 88 D HA 0.175 4.827 4.640 0.019 0.000 0.217 88 D C 0.322 176.589 176.300 -0.055 0.000 1.050 88 D CA 0.343 54.331 54.000 -0.019 0.000 0.856 88 D CB 0.274 41.066 40.800 -0.013 0.000 0.922 88 D HN 0.386 nan 8.370 nan 0.000 0.518 89 I N -2.423 118.108 120.570 -0.065 0.000 2.750 89 I HA 0.547 4.728 4.170 0.019 0.000 0.308 89 I C -2.630 173.413 176.117 -0.124 0.000 1.016 89 I CA -2.640 58.599 61.300 -0.100 0.000 1.098 89 I CB 1.453 39.402 38.000 -0.086 0.000 1.279 89 I HN -0.405 nan 8.210 nan 0.000 0.454 90 P HA 0.224 nan 4.420 nan 0.000 0.268 90 P C -0.969 176.265 177.300 -0.109 0.000 1.205 90 P CA -0.117 62.896 63.100 -0.145 0.000 0.771 90 P CB 0.916 32.530 31.700 -0.142 0.000 0.858 91 V N 4.301 124.159 119.914 -0.092 0.000 2.577 91 V HA 0.533 4.665 4.120 0.019 0.000 0.303 91 V C 0.239 176.279 176.094 -0.090 0.000 1.042 91 V CA -0.560 61.675 62.300 -0.109 0.000 0.872 91 V CB 1.494 33.243 31.823 -0.123 0.000 0.998 91 V HN 0.472 nan 8.190 nan 0.000 0.423 92 I N 1.395 121.905 120.570 -0.100 0.000 3.042 92 I HA 1.075 5.256 4.170 0.019 0.000 0.310 92 I C 0.235 176.293 176.117 -0.098 0.000 1.117 92 I CA -0.601 60.650 61.300 -0.082 0.000 1.003 92 I CB 2.470 40.440 38.000 -0.050 0.000 1.228 92 I HN 0.636 nan 8.210 nan 0.000 0.443 93 G N 1.055 109.798 108.800 -0.096 0.000 2.932 93 G HA2 0.535 4.506 3.960 0.019 0.000 0.283 93 G HA3 0.535 4.506 3.960 0.019 0.000 0.283 93 G C 0.220 175.083 174.900 -0.061 0.000 1.336 93 G CA -0.133 44.907 45.100 -0.101 0.000 1.056 93 G HN 1.037 nan 8.290 nan 0.000 0.522 94 V N -2.295 117.585 119.914 -0.056 0.000 3.605 94 V HA 0.344 4.476 4.120 0.019 0.000 0.284 94 V C 1.958 178.038 176.094 -0.024 0.000 1.386 94 V CA 0.255 62.550 62.300 -0.008 0.000 1.053 94 V CB -0.538 31.304 31.823 0.032 0.000 0.857 94 V HN 0.598 nan 8.190 nan 0.000 0.436 95 I N 0.285 120.771 120.570 -0.140 0.000 2.333 95 I HA -0.129 4.052 4.170 0.019 0.000 0.246 95 I C 2.640 178.636 176.117 -0.200 0.000 1.106 95 I CA 1.686 62.780 61.300 -0.344 0.000 1.411 95 I CB -0.159 37.512 38.000 -0.549 0.000 1.082 95 I HN 0.359 nan 8.210 nan 0.000 0.420 96 Q N 1.264 120.994 119.800 -0.117 0.000 2.046 96 Q HA -0.129 4.222 4.340 0.019 0.000 0.200 96 Q C -0.666 175.341 176.000 0.011 0.000 0.975 96 Q CA 1.998 57.773 55.803 -0.045 0.000 0.836 96 Q CB -1.071 27.648 28.738 -0.032 0.000 0.896 96 Q HN 0.259 nan 8.270 nan 0.000 0.428 97 P HA -0.067 nan 4.420 nan 0.000 0.216 97 P C 1.052 178.403 177.300 0.084 0.000 1.153 97 P CA 1.882 65.012 63.100 0.049 0.000 0.848 97 P CB -0.417 31.312 31.700 0.049 0.000 0.787 98 G N -0.630 108.247 108.800 0.127 0.000 2.442 98 G HA2 -0.246 3.725 3.960 0.019 0.000 0.219 98 G HA3 -0.246 3.725 3.960 0.019 0.000 0.219 98 G C 1.669 176.695 174.900 0.210 0.000 1.141 98 G CA 1.009 46.231 45.100 0.202 0.000 0.763 98 G HN 0.207 nan 8.290 nan 0.000 0.554 99 S N 0.180 116.007 115.700 0.211 0.000 2.355 99 S HA -0.039 4.442 4.470 0.019 0.000 0.222 99 S C 2.399 177.059 174.600 0.101 0.000 1.031 99 S CA 0.822 59.126 58.200 0.173 0.000 0.993 99 S CB -0.184 63.089 63.200 0.121 0.000 0.859 99 S HN 0.388 nan 8.310 nan 0.000 0.453 100 R N 1.320 121.864 120.500 0.074 0.000 2.091 100 R HA -0.063 4.288 4.340 0.019 0.000 0.238 100 R C 2.547 178.880 176.300 0.056 0.000 1.136 100 R CA 1.388 57.521 56.100 0.055 0.000 0.959 100 R CB -0.551 29.775 30.300 0.044 0.000 0.856 100 R HN 0.414 nan 8.270 nan 0.000 0.437 101 A N 1.147 124.007 122.820 0.065 0.000 1.930 101 A HA -0.048 4.283 4.320 0.019 0.000 0.217 101 A C 2.351 179.967 177.584 0.053 0.000 1.175 101 A CA 1.533 53.604 52.037 0.058 0.000 0.627 101 A CB -0.460 18.578 19.000 0.064 0.000 0.815 101 A HN 0.395 nan 8.150 nan 0.000 0.443 102 A N -0.396 122.461 122.820 0.062 0.000 1.898 102 A HA 0.051 4.382 4.320 0.019 0.000 0.216 102 A C 2.105 179.715 177.584 0.044 0.000 1.181 102 A CA 1.314 53.381 52.037 0.049 0.000 0.620 102 A CB -0.516 18.514 19.000 0.051 0.000 0.819 102 A HN 0.443 nan 8.150 nan 0.000 0.442 103 L N -0.787 120.465 121.223 0.048 0.000 2.201 103 L HA -0.128 4.223 4.340 0.019 0.000 0.212 103 L C 2.435 179.325 176.870 0.033 0.000 1.105 103 L CA 1.162 56.026 54.840 0.040 0.000 0.775 103 L CB -0.237 41.846 42.059 0.041 0.000 0.913 103 L HN 0.342 nan 8.230 nan 0.000 0.440 104 K N -0.294 120.126 120.400 0.034 0.000 2.155 104 K HA -0.050 4.281 4.320 0.019 0.000 0.203 104 K C 2.051 178.668 176.600 0.027 0.000 1.052 104 K CA 1.148 57.452 56.287 0.029 0.000 0.948 104 K CB -0.022 32.496 32.500 0.030 0.000 0.728 104 K HN 0.273 nan 8.250 nan 0.000 0.448 105 A N 0.684 123.522 122.820 0.029 0.000 2.044 105 A HA -0.007 4.325 4.320 0.019 0.000 0.213 105 A C 1.241 178.839 177.584 0.023 0.000 1.169 105 A CA 0.399 52.451 52.037 0.026 0.000 0.724 105 A CB -0.006 19.012 19.000 0.029 0.000 0.840 105 A HN 0.185 nan 8.150 nan 0.000 0.463 106 T N -0.750 113.818 114.554 0.024 0.000 2.930 106 T HA 0.287 4.648 4.350 0.019 0.000 0.306 106 T C 1.062 175.772 174.700 0.018 0.000 1.045 106 T CA 0.083 62.195 62.100 0.021 0.000 1.134 106 T CB 0.516 69.397 68.868 0.022 0.000 0.961 106 T HN 0.345 nan 8.240 nan 0.000 0.545 107 R N 2.270 122.779 120.500 0.015 0.000 2.225 107 R HA 0.206 4.558 4.340 0.019 0.000 0.194 107 R C 1.586 177.893 176.300 0.012 0.000 0.957 107 R CA 0.490 56.598 56.100 0.013 0.000 1.042 107 R CB 0.096 30.402 30.300 0.011 0.000 1.004 107 R HN 0.695 nan 8.270 nan 0.000 0.509 108 N N -0.733 117.974 118.700 0.012 0.000 2.187 108 N HA 0.048 4.799 4.740 0.019 0.000 0.212 108 N C -0.209 175.309 175.510 0.013 0.000 1.152 108 N CA -0.105 52.952 53.050 0.011 0.000 0.872 108 N CB 0.226 38.718 38.487 0.009 0.000 1.025 108 N HN -0.101 nan 8.380 nan 0.000 0.514 109 N N 0.045 118.754 118.700 0.016 0.000 2.782 109 N HA -0.172 4.580 4.740 0.019 0.000 0.251 109 N C -1.358 174.163 175.510 0.018 0.000 1.101 109 N CA 0.723 53.784 53.050 0.018 0.000 0.764 109 N CB -1.129 37.368 38.487 0.017 0.000 1.122 109 N HN 0.592 nan 8.380 nan 0.000 0.561 110 K N 0.630 121.040 120.400 0.017 0.000 2.404 110 K HA 0.474 4.805 4.320 0.019 0.000 0.257 110 K C -0.058 176.552 176.600 0.016 0.000 1.026 110 K CA -0.256 56.041 56.287 0.016 0.000 0.951 110 K CB 1.200 33.708 32.500 0.013 0.000 1.203 110 K HN 0.143 nan 8.250 nan 0.000 0.446 111 I N 1.445 122.025 120.570 0.017 0.000 2.441 111 I HA 0.342 4.523 4.170 0.019 0.000 0.295 111 I C 0.554 176.675 176.117 0.007 0.000 0.994 111 I CA -0.869 60.439 61.300 0.014 0.000 1.144 111 I CB 2.012 40.023 38.000 0.018 0.000 1.314 111 I HN 0.567 nan 8.210 nan 0.000 0.445 112 G N 4.995 113.795 108.800 0.001 0.000 2.356 112 G HA2 0.597 4.569 3.960 0.019 0.000 0.322 112 G HA3 0.597 4.569 3.960 0.019 0.000 0.322 112 G C -0.929 173.948 174.900 -0.039 0.000 1.125 112 G CA -0.327 44.770 45.100 -0.005 0.000 0.885 112 G HN 0.342 nan 8.290 nan 0.000 0.467 113 V N 3.200 123.078 119.914 -0.061 0.000 2.487 113 V HA 0.415 4.546 4.120 0.019 0.000 0.298 113 V C -0.054 175.995 176.094 -0.074 0.000 1.028 113 V CA -0.641 61.572 62.300 -0.145 0.000 0.860 113 V CB 1.500 33.193 31.823 -0.216 0.000 0.991 113 V HN 0.582 nan 8.190 nan 0.000 0.427 114 L N 4.646 125.850 121.223 -0.032 0.000 2.282 114 L HA 0.933 5.284 4.340 0.019 0.000 0.288 114 L C 0.639 177.591 176.870 0.136 0.000 1.033 114 L CA -0.006 54.885 54.840 0.084 0.000 0.807 114 L CB 1.494 43.680 42.059 0.211 0.000 1.209 114 L HN 0.834 nan 8.230 nan 0.000 0.423 115 G N 0.821 109.703 108.800 0.137 0.000 2.619 115 G HA2 0.500 4.471 3.960 0.019 0.000 0.305 115 G HA3 0.500 4.471 3.960 0.019 0.000 0.305 115 G C -0.739 174.220 174.900 0.098 0.000 1.330 115 G CA -0.286 44.870 45.100 0.093 0.000 0.789 115 G HN 0.493 nan 8.290 nan 0.000 0.487 116 T N -1.068 113.511 114.554 0.042 0.000 2.788 116 T HA 0.390 4.752 4.350 0.019 0.000 0.287 116 T C 1.704 176.419 174.700 0.025 0.000 1.007 116 T CA -0.449 61.676 62.100 0.041 0.000 1.005 116 T CB 0.977 69.862 68.868 0.027 0.000 1.012 116 T HN 0.339 nan 8.240 nan 0.000 0.530 117 L N 1.064 122.296 121.223 0.015 0.000 2.013 117 L HA -0.006 4.345 4.340 0.019 0.000 0.212 117 L C 3.020 179.898 176.870 0.013 0.000 1.073 117 L CA 1.875 56.719 54.840 0.008 0.000 0.753 117 L CB -1.156 40.906 42.059 0.004 0.000 0.890 117 L HN 1.018 nan 8.230 nan 0.000 0.432 118 G N -1.250 107.561 108.800 0.018 0.000 2.418 118 G HA2 -0.227 3.745 3.960 0.019 0.000 0.217 118 G HA3 -0.227 3.745 3.960 0.019 0.000 0.217 118 G C 1.563 176.476 174.900 0.022 0.000 1.158 118 G CA 1.211 46.320 45.100 0.014 0.000 0.771 118 G HN 0.287 nan 8.290 nan 0.000 0.545 119 T N 0.854 115.429 114.554 0.036 0.000 2.746 119 T HA -0.108 4.254 4.350 0.019 0.000 0.267 119 T C 2.562 177.306 174.700 0.074 0.000 1.039 119 T CA 1.260 63.396 62.100 0.060 0.000 1.142 119 T CB -0.267 68.656 68.868 0.093 0.000 0.866 119 T HN 0.056 nan 8.240 nan 0.000 0.444 120 V N 1.706 121.655 119.914 0.058 0.000 2.343 120 V HA -0.134 3.998 4.120 0.019 0.000 0.247 120 V C 2.712 178.828 176.094 0.036 0.000 1.051 120 V CA 1.614 63.944 62.300 0.050 0.000 1.036 120 V CB -0.529 31.310 31.823 0.027 0.000 0.654 120 V HN 0.457 nan 8.190 nan 0.000 0.451 121 E N 1.236 121.450 120.200 0.024 0.000 2.110 121 E HA -0.129 4.232 4.350 0.019 0.000 0.193 121 E C 1.637 178.247 176.600 0.016 0.000 0.988 121 E CA 1.172 57.581 56.400 0.015 0.000 0.804 121 E CB -0.194 29.510 29.700 0.006 0.000 0.745 121 E HN 0.716 nan 8.360 nan 0.000 0.458 125 Y N 1.400 121.703 120.300 0.005 0.000 2.133 125 Y HA -0.073 4.490 4.550 0.022 0.000 0.287 125 Y C -0.448 175.461 175.900 0.014 0.000 1.134 125 Y CA 2.754 60.860 58.100 0.009 0.000 1.133 125 Y CB -0.845 37.620 38.460 0.010 0.000 0.987 125 Y HN 0.313 nan 8.280 nan 0.000 0.502 126 P HA -0.140 nan 4.420 nan 0.000 0.216 126 P C 1.457 178.798 177.300 0.068 0.000 1.150 126 P CA 2.160 65.321 63.100 0.101 0.000 0.837 126 P CB -0.190 31.555 31.700 0.074 0.000 0.786 127 T N -0.410 114.174 114.554 0.051 0.000 2.708 127 T HA -0.130 4.232 4.350 0.019 0.000 0.266 127 T C 1.925 176.642 174.700 0.028 0.000 1.037 127 T CA 1.771 63.891 62.100 0.033 0.000 1.146 127 T CB -0.901 67.981 68.868 0.024 0.000 0.865 127 T HN 0.062 nan 8.240 nan 0.000 0.435 128 A N 1.065 123.894 122.820 0.016 0.000 1.873 128 A HA 0.039 4.371 4.320 0.019 0.000 0.215 128 A C 2.318 179.924 177.584 0.038 0.000 1.186 128 A CA 1.160 53.203 52.037 0.009 0.000 0.616 128 A CB -0.861 18.113 19.000 -0.044 0.000 0.823 128 A HN 0.449 nan 8.150 nan 0.000 0.442 129 L N -0.653 120.611 121.223 0.068 0.000 1.994 129 L HA -0.213 4.138 4.340 0.019 0.000 0.208 129 L C 2.551 179.451 176.870 0.050 0.000 1.071 129 L CA 1.897 56.781 54.840 0.074 0.000 0.745 129 L CB -0.394 41.725 42.059 0.100 0.000 0.892 129 L HN 0.319 nan 8.230 nan 0.000 0.431 130 K N -0.262 120.165 120.400 0.045 0.000 2.283 130 K HA -0.066 4.265 4.320 0.019 0.000 0.202 130 K C 2.051 178.667 176.600 0.026 0.000 1.048 130 K CA 0.917 57.224 56.287 0.033 0.000 0.948 130 K CB -0.331 32.187 32.500 0.031 0.000 0.742 130 K HN 0.403 nan 8.250 nan 0.000 0.458 131 G N 0.992 109.808 108.800 0.026 0.000 2.443 131 G HA2 -0.179 3.793 3.960 0.019 0.000 0.219 131 G HA3 -0.179 3.793 3.960 0.019 0.000 0.219 131 G C 1.373 176.284 174.900 0.019 0.000 1.131 131 G CA 0.447 45.559 45.100 0.020 0.000 0.775 131 G HN 0.109 nan 8.290 nan 0.000 0.547 132 L N -0.908 120.329 121.223 0.024 0.000 2.298 132 L HA 0.249 4.601 4.340 0.019 0.000 0.209 132 L C 0.539 177.422 176.870 0.022 0.000 1.084 132 L CA 0.259 55.112 54.840 0.023 0.000 0.816 132 L CB 0.267 42.343 42.059 0.028 0.000 0.967 132 L HN 0.120 nan 8.230 nan 0.000 0.460 133 N N -0.104 118.611 118.700 0.024 0.000 2.629 133 N HA 0.080 4.831 4.740 0.019 0.000 0.277 133 N C 0.459 175.982 175.510 0.022 0.000 1.188 133 N CA -0.316 52.748 53.050 0.022 0.000 0.835 133 N CB 1.230 39.731 38.487 0.024 0.000 1.420 133 N HN 0.091 nan 8.380 nan 0.000 0.542 134 R N 2.129 122.640 120.500 0.018 0.000 2.285 134 R HA 0.081 4.432 4.340 0.019 0.000 0.213 134 R C 0.438 176.748 176.300 0.017 0.000 1.068 134 R CA 0.691 56.802 56.100 0.017 0.000 1.004 134 R CB 0.088 30.397 30.300 0.014 0.000 0.873 134 R HN 0.314 nan 8.270 nan 0.000 0.467 135 R N 0.911 121.422 120.500 0.017 0.000 2.317 135 R HA 0.172 4.523 4.340 0.019 0.000 0.208 135 R C 0.458 176.769 176.300 0.019 0.000 0.914 135 R CA -0.098 56.012 56.100 0.016 0.000 1.060 135 R CB 0.552 30.861 30.300 0.014 0.000 1.015 135 R HN -0.003 nan 8.270 nan 0.000 0.498 136 V N 2.217 122.145 119.914 0.023 0.000 2.740 136 V HA -0.029 4.103 4.120 0.019 0.000 0.303 136 V C -0.171 175.938 176.094 0.025 0.000 1.054 136 V CA 0.203 62.518 62.300 0.025 0.000 1.106 136 V CB 0.994 32.837 31.823 0.033 0.000 0.957 136 V HN 0.232 nan 8.190 nan 0.000 0.486 137 E N 4.837 125.050 120.200 0.023 0.000 2.158 137 E HA 0.563 4.924 4.350 0.019 0.000 0.271 137 E C -1.315 175.300 176.600 0.024 0.000 0.911 137 E CA -0.577 55.836 56.400 0.022 0.000 0.767 137 E CB 2.138 31.849 29.700 0.017 0.000 1.120 137 E HN 0.503 nan 8.360 nan 0.000 0.405 138 V N 3.327 123.258 119.914 0.027 0.000 2.540 138 V HA 0.324 4.455 4.120 0.019 0.000 0.302 138 V C -0.546 175.563 176.094 0.024 0.000 1.035 138 V CA -0.860 61.457 62.300 0.029 0.000 0.873 138 V CB 1.927 33.776 31.823 0.044 0.000 0.992 138 V HN 0.682 nan 8.190 nan 0.000 0.428 139 D N 2.393 122.803 120.400 0.017 0.000 2.498 139 D HA 0.580 5.231 4.640 0.019 0.000 0.247 139 D C -0.816 175.488 176.300 0.007 0.000 1.070 139 D CA -0.246 53.762 54.000 0.014 0.000 0.842 139 D CB 2.471 43.279 40.800 0.012 0.000 1.361 139 D HN 0.500 nan 8.370 nan 0.000 0.484 140 S N 1.071 116.775 115.700 0.007 0.000 2.532 140 S HA 0.599 5.080 4.470 0.019 0.000 0.301 140 S C -0.816 173.779 174.600 -0.007 0.000 1.083 140 S CA -0.693 57.507 58.200 -0.000 0.000 1.025 140 S CB 1.867 65.077 63.200 0.017 0.000 1.056 140 S HN 0.307 nan 8.310 nan 0.000 0.494 141 L N 2.484 123.695 121.223 -0.020 0.000 2.409 141 L HA 0.765 5.116 4.340 0.019 0.000 0.272 141 L C -0.391 176.441 176.870 -0.064 0.000 0.980 141 L CA -0.509 54.306 54.840 -0.041 0.000 0.826 141 L CB 1.249 43.279 42.059 -0.048 0.000 1.268 141 L HN 0.799 nan 8.230 nan 0.000 0.407 142 A N 3.801 126.579 122.820 -0.070 0.000 2.366 142 A HA 0.515 4.846 4.320 0.019 0.000 0.272 142 A C -0.172 177.302 177.584 -0.183 0.000 1.135 142 A CA -0.273 51.716 52.037 -0.081 0.000 0.804 142 A CB 0.030 19.000 19.000 -0.050 0.000 1.064 142 A HN 0.838 nan 8.150 nan 0.000 0.499 143 C N 5.099 124.242 119.300 -0.261 0.000 3.273 143 C HA 0.316 4.788 4.460 0.019 0.000 0.227 143 C C -1.132 173.633 174.990 -0.375 0.000 1.409 143 C CA -0.667 57.984 59.018 -0.611 0.000 1.516 143 C CB -0.002 26.845 27.740 -1.488 0.000 1.853 143 C HN 0.800 nan 8.230 nan 0.000 0.472 144 P HA -0.141 nan 4.420 nan 0.000 0.222 144 P C 1.184 178.480 177.300 -0.007 0.000 1.147 144 P CA 1.376 64.444 63.100 -0.054 0.000 0.790 144 P CB 0.252 31.931 31.700 -0.035 0.000 0.780 145 K N -1.652 118.745 120.400 -0.005 0.000 2.366 145 K HA -0.002 4.329 4.320 0.019 0.000 0.198 145 K C 1.901 178.629 176.600 0.213 0.000 1.044 145 K CA 0.626 56.969 56.287 0.093 0.000 0.973 145 K CB -0.332 32.227 32.500 0.099 0.000 0.767 145 K HN 0.051 nan 8.250 nan 0.000 0.475 146 F N 1.046 120.932 119.950 -0.106 0.000 2.102 146 F HA -0.181 4.364 4.527 0.029 0.000 0.298 146 F C 2.330 178.119 175.800 -0.017 0.000 1.105 146 F CA 0.550 58.455 58.000 -0.158 0.000 1.239 146 F CB -1.087 37.590 39.000 -0.538 0.000 0.991 146 F HN -0.266 nan 8.300 nan 0.000 0.474 147 V N -0.247 119.811 119.914 0.239 0.000 2.332 147 V HA -0.305 3.827 4.120 0.019 0.000 0.248 147 V C 2.320 178.435 176.094 0.035 0.000 1.055 147 V CA 2.078 64.399 62.300 0.035 0.000 1.038 147 V CB -1.048 30.664 31.823 -0.185 0.000 0.651 147 V HN 0.323 nan 8.190 nan 0.000 0.450 148 S N -0.023 115.710 115.700 0.056 0.000 2.359 148 S HA -0.196 4.285 4.470 0.019 0.000 0.224 148 S C 2.012 176.651 174.600 0.065 0.000 1.035 148 S CA 1.588 59.820 58.200 0.054 0.000 1.018 148 S CB -0.508 62.721 63.200 0.048 0.000 0.876 148 S HN 0.386 nan 8.310 nan 0.000 0.448 149 V N 1.699 121.653 119.914 0.066 0.000 2.332 149 V HA -0.154 3.977 4.120 0.019 0.000 0.248 149 V C 2.390 178.551 176.094 0.111 0.000 1.055 149 V CA 1.491 63.822 62.300 0.052 0.000 1.038 149 V CB -0.782 31.043 31.823 0.003 0.000 0.651 149 V HN 0.354 nan 8.190 nan 0.000 0.450 150 V N -0.472 119.523 119.914 0.135 0.000 2.270 150 V HA -0.176 3.955 4.120 0.019 0.000 0.245 150 V C 2.545 178.759 176.094 0.201 0.000 1.043 150 V CA 1.755 64.170 62.300 0.191 0.000 1.014 150 V CB -0.610 31.282 31.823 0.116 0.000 0.645 150 V HN 0.527 nan 8.190 nan 0.000 0.447 151 E N 0.795 121.093 120.200 0.163 0.000 2.204 151 E HA -0.154 4.207 4.350 0.019 0.000 0.195 151 E C 2.358 179.024 176.600 0.110 0.000 0.990 151 E CA 1.559 58.043 56.400 0.140 0.000 0.821 151 E CB -0.307 29.468 29.700 0.125 0.000 0.750 151 E HN 0.746 nan 8.360 nan 0.000 0.477 152 S N -0.729 115.028 115.700 0.095 0.000 2.607 152 S HA 0.123 4.604 4.470 0.019 0.000 0.224 152 S C 1.521 176.147 174.600 0.043 0.000 0.969 152 S CA 0.685 58.921 58.200 0.060 0.000 0.927 152 S CB 0.055 63.278 63.200 0.037 0.000 0.772 152 S HN 0.279 nan 8.310 nan 0.000 0.533 153 G N 0.154 109.010 108.800 0.093 0.000 2.160 153 G HA2 -0.243 3.728 3.960 0.019 0.000 0.251 153 G HA3 -0.243 3.728 3.960 0.019 0.000 0.251 153 G C 0.223 174.989 174.900 -0.224 0.000 1.008 153 G CA 0.307 45.407 45.100 -0.000 0.000 0.724 153 G HN 0.592 nan 8.290 nan 0.000 0.514 154 E N -0.791 119.337 120.200 -0.120 0.000 2.499 154 E HA 0.248 4.609 4.350 0.019 0.000 0.199 154 E C 1.406 177.908 176.600 -0.162 0.000 1.016 154 E CA 0.354 56.660 56.400 -0.156 0.000 0.933 154 E CB -0.478 29.183 29.700 -0.065 0.000 1.050 154 E HN 0.919 nan 8.360 nan 0.000 0.462 155 Y N -0.431 119.831 120.300 -0.064 0.000 2.583 155 Y HA 0.331 4.887 4.550 0.010 0.000 0.293 155 Y C 1.472 177.325 175.900 -0.078 0.000 1.157 155 Y CA 0.242 58.288 58.100 -0.090 0.000 1.315 155 Y CB -0.160 38.245 38.460 -0.092 0.000 1.021 155 Y HN -0.022 nan 8.280 nan 0.000 0.536 156 K N 0.826 121.092 120.400 -0.223 0.000 2.373 156 K HA 0.187 4.519 4.320 0.019 0.000 0.202 156 K C 0.515 177.053 176.600 -0.103 0.000 1.025 156 K CA 0.302 56.521 56.287 -0.113 0.000 1.115 156 K CB 0.447 32.856 32.500 -0.151 0.000 0.858 156 K HN 0.359 nan 8.250 nan 0.000 0.525 157 S N -0.528 115.104 115.700 -0.115 0.000 2.730 157 S HA 0.462 4.944 4.470 0.019 0.000 0.284 157 S C 1.383 175.941 174.600 -0.069 0.000 1.153 157 S CA -0.383 57.762 58.200 -0.093 0.000 0.995 157 S CB 1.652 64.792 63.200 -0.100 0.000 1.058 157 S HN 0.072 nan 8.310 nan 0.000 0.552 158 A N 0.589 123.375 122.820 -0.057 0.000 1.933 158 A HA -0.035 4.296 4.320 0.019 0.000 0.218 158 A C 2.409 179.961 177.584 -0.053 0.000 1.175 158 A CA 1.596 53.605 52.037 -0.047 0.000 0.628 158 A CB -1.274 17.705 19.000 -0.036 0.000 0.814 158 A HN 1.216 nan 8.150 nan 0.000 0.444 159 I N -0.402 120.135 120.570 -0.055 0.000 2.315 159 I HA -0.063 4.118 4.170 0.019 0.000 0.248 159 I C 2.712 178.784 176.117 -0.074 0.000 1.117 159 I CA 1.460 62.728 61.300 -0.054 0.000 1.404 159 I CB -1.112 36.862 38.000 -0.043 0.000 1.071 159 I HN 0.574 nan 8.210 nan 0.000 0.419 160 A N 0.011 122.777 122.820 -0.090 0.000 1.933 160 A HA -0.259 4.072 4.320 0.019 0.000 0.218 160 A C 2.394 179.879 177.584 -0.164 0.000 1.175 160 A CA 2.048 54.005 52.037 -0.134 0.000 0.628 160 A CB -0.823 18.107 19.000 -0.118 0.000 0.814 160 A HN 0.679 nan 8.150 nan 0.000 0.444 161 K N -0.105 120.224 120.400 -0.118 0.000 2.057 161 K HA -0.174 4.157 4.320 0.019 0.000 0.207 161 K C 2.160 178.681 176.600 -0.132 0.000 1.049 161 K CA 1.769 57.988 56.287 -0.114 0.000 0.931 161 K CB -0.167 32.297 32.500 -0.060 0.000 0.714 161 K HN 0.453 nan 8.250 nan 0.000 0.440 162 K N 0.223 120.564 120.400 -0.099 0.000 2.026 162 K HA -0.108 4.224 4.320 0.019 0.000 0.208 162 K C 1.879 178.412 176.600 -0.111 0.000 1.048 162 K CA 1.427 57.661 56.287 -0.088 0.000 0.929 162 K CB -0.009 32.459 32.500 -0.053 0.000 0.713 162 K HN -0.008 nan 8.250 nan 0.000 0.439 163 V N 0.867 120.723 119.914 -0.097 0.000 2.332 163 V HA -0.240 3.891 4.120 0.019 0.000 0.248 163 V C 2.320 178.389 176.094 -0.041 0.000 1.055 163 V CA 1.590 63.862 62.300 -0.046 0.000 1.038 163 V CB -0.180 31.630 31.823 -0.021 0.000 0.651 163 V HN 0.188 nan 8.190 nan 0.000 0.450 164 V N 0.191 119.970 119.914 -0.224 0.000 2.343 164 V HA -0.263 3.869 4.120 0.019 0.000 0.247 164 V C 2.686 178.493 176.094 -0.478 0.000 1.051 164 V CA 2.043 64.160 62.300 -0.305 0.000 1.036 164 V CB -1.107 30.453 31.823 -0.439 0.000 0.654 164 V HN 0.570 nan 8.190 nan 0.000 0.451 165 A N -0.469 121.983 122.820 -0.613 0.000 1.902 165 A HA -0.255 4.076 4.320 0.019 0.000 0.217 165 A C 2.167 179.496 177.584 -0.425 0.000 1.181 165 A CA 1.949 53.442 52.037 -0.907 0.000 0.623 165 A CB -0.497 18.271 19.000 -0.387 0.000 0.818 165 A HN 0.621 nan 8.150 nan 0.000 0.443 166 E N -0.129 119.952 120.200 -0.199 0.000 2.058 166 E HA -0.140 4.221 4.350 0.019 0.000 0.194 166 E C 2.306 178.870 176.600 -0.060 0.000 0.997 166 E CA 1.640 57.993 56.400 -0.079 0.000 0.801 166 E CB -0.142 29.533 29.700 -0.041 0.000 0.746 166 E HN 0.616 nan 8.360 nan 0.000 0.450 167 S N 0.479 116.148 115.700 -0.052 0.000 2.414 167 S HA 0.036 4.517 4.470 0.019 0.000 0.227 167 S C 1.836 176.418 174.600 -0.029 0.000 1.022 167 S CA 0.552 58.723 58.200 -0.048 0.000 0.958 167 S CB 0.122 63.270 63.200 -0.087 0.000 0.797 167 S HN 0.169 nan 8.310 nan 0.000 0.493 168 L N 1.063 122.268 121.223 -0.030 0.000 2.585 168 L HA 0.229 4.580 4.340 0.019 0.000 0.226 168 L C 1.893 178.941 176.870 0.296 0.000 1.113 168 L CA 0.016 54.922 54.840 0.110 0.000 0.876 168 L CB -0.338 41.815 42.059 0.157 0.000 1.072 168 L HN 0.234 nan 8.230 nan 0.000 0.468 169 L N 2.003 123.381 121.223 0.258 0.000 2.081 169 L HA -0.115 4.236 4.340 0.019 0.000 0.212 169 L C -0.434 176.543 176.870 0.179 0.000 1.080 169 L CA 2.209 57.251 54.840 0.337 0.000 0.754 169 L CB -1.355 40.844 42.059 0.235 0.000 0.893 169 L HN 0.119 nan 8.230 nan 0.000 0.433 170 P HA -0.156 nan 4.420 nan 0.000 0.220 170 P C 2.119 179.457 177.300 0.063 0.000 1.148 170 P CA 1.324 64.464 63.100 0.067 0.000 0.803 170 P CB -0.102 31.623 31.700 0.042 0.000 0.782 171 L N -0.519 120.757 121.223 0.087 0.000 2.191 171 L HA -0.140 4.211 4.340 0.019 0.000 0.212 171 L C 2.200 179.095 176.870 0.042 0.000 1.103 171 L CA 1.329 56.209 54.840 0.067 0.000 0.769 171 L CB -0.742 41.371 42.059 0.089 0.000 0.908 171 L HN 0.003 nan 8.230 nan 0.000 0.438 172 K N -0.467 119.955 120.400 0.037 0.000 2.362 172 K HA -0.026 4.305 4.320 0.019 0.000 0.200 172 K C 1.692 178.286 176.600 -0.010 0.000 1.046 172 K CA 0.744 57.020 56.287 -0.018 0.000 0.952 172 K CB -0.013 32.444 32.500 -0.071 0.000 0.753 172 K HN 0.179 nan 8.250 nan 0.000 0.466 173 S N 1.044 116.749 115.700 0.009 0.000 2.671 173 S HA -0.012 4.470 4.470 0.019 0.000 0.220 173 S C 0.630 175.234 174.600 0.006 0.000 0.951 173 S CA 0.141 58.344 58.200 0.006 0.000 0.932 173 S CB 0.077 63.285 63.200 0.013 0.000 0.777 173 S HN 0.455 nan 8.310 nan 0.000 0.508 174 T N -1.206 113.352 114.554 0.006 0.000 2.883 174 T HA 0.468 4.830 4.350 0.019 0.000 0.284 174 T C -0.013 174.688 174.700 0.002 0.000 1.041 174 T CA -0.944 61.160 62.100 0.007 0.000 1.007 174 T CB 1.354 70.229 68.868 0.012 0.000 1.220 174 T HN -0.088 nan 8.240 nan 0.000 0.552 175 K N 0.214 120.616 120.400 0.004 0.000 2.437 175 K HA 0.354 4.686 4.320 0.019 0.000 0.205 175 K C 0.043 176.646 176.600 0.006 0.000 1.026 175 K CA -0.248 56.041 56.287 0.003 0.000 1.153 175 K CB -0.168 32.334 32.500 0.003 0.000 0.863 175 K HN 0.523 nan 8.250 nan 0.000 0.502 176 I N 3.193 123.768 120.570 0.009 0.000 2.683 176 I HA -0.141 4.040 4.170 0.019 0.000 0.286 176 I C 1.092 177.216 176.117 0.011 0.000 1.175 176 I CA 0.441 61.748 61.300 0.012 0.000 1.429 176 I CB 0.477 38.486 38.000 0.016 0.000 1.371 176 I HN 0.268 nan 8.210 nan 0.000 0.569 177 D N 2.730 123.138 120.400 0.012 0.000 2.433 177 D HA 0.032 4.684 4.640 0.019 0.000 0.211 177 D C 0.392 176.702 176.300 0.016 0.000 1.114 177 D CA 0.003 54.010 54.000 0.012 0.000 0.837 177 D CB 0.533 41.339 40.800 0.010 0.000 0.984 177 D HN 0.422 nan 8.370 nan 0.000 0.505 178 T N -0.462 114.103 114.554 0.019 0.000 2.993 178 T HA 0.520 4.881 4.350 0.019 0.000 0.312 178 T C -1.834 172.878 174.700 0.020 0.000 1.115 178 T CA -0.583 61.530 62.100 0.021 0.000 1.027 178 T CB 1.606 70.487 68.868 0.021 0.000 1.116 178 T HN -0.159 nan 8.240 nan 0.000 0.464 179 V N 5.870 125.799 119.914 0.025 0.000 2.407 179 V HA 0.576 4.707 4.120 0.019 0.000 0.291 179 V C -0.101 176.002 176.094 0.014 0.000 1.018 179 V CA -0.903 61.411 62.300 0.023 0.000 0.842 179 V CB 1.260 33.113 31.823 0.050 0.000 0.996 179 V HN 0.913 nan 8.190 nan 0.000 0.426 180 I N 6.028 126.577 120.570 -0.034 0.000 2.342 180 I HA 0.383 4.564 4.170 0.019 0.000 0.291 180 I C -0.096 175.981 176.117 -0.068 0.000 1.010 180 I CA 0.049 61.310 61.300 -0.064 0.000 1.308 180 I CB 0.934 38.850 38.000 -0.140 0.000 1.400 180 I HN 0.527 nan 8.210 nan 0.000 0.488 181 L N 8.386 129.615 121.223 0.011 0.000 2.454 181 L HA 0.295 4.646 4.340 0.019 0.000 0.284 181 L C 1.261 178.109 176.870 -0.035 0.000 1.139 181 L CA -0.146 54.747 54.840 0.089 0.000 0.911 181 L CB 0.166 42.310 42.059 0.142 0.000 1.262 181 L HN 0.915 nan 8.230 nan 0.000 0.453 182 G N 1.962 110.684 108.800 -0.131 0.000 3.448 182 G HA2 0.130 4.101 3.960 0.019 0.000 0.261 182 G HA3 0.130 4.101 3.960 0.019 0.000 0.261 182 G C -0.074 174.742 174.900 -0.140 0.000 1.173 182 G CA -0.069 44.911 45.100 -0.199 0.000 0.835 182 G HN 0.594 nan 8.290 nan 0.000 0.534 183 C N 0.675 119.725 119.300 -0.417 0.000 2.535 183 C HA 0.558 5.030 4.460 0.019 0.000 0.319 183 C C 1.892 176.650 174.990 -0.386 0.000 1.171 183 C CA 0.147 58.826 59.018 -0.565 0.000 1.394 183 C CB 0.876 27.808 27.740 -1.346 0.000 1.990 183 C HN 0.396 nan 8.230 nan 0.000 0.466 184 T N 0.785 115.247 114.554 -0.154 0.000 3.051 184 T HA -0.125 4.236 4.350 0.019 0.000 0.269 184 T C 1.105 175.698 174.700 -0.179 0.000 1.127 184 T CA 1.635 63.668 62.100 -0.113 0.000 1.107 184 T CB -0.506 68.322 68.868 -0.067 0.000 0.898 184 T HN 0.905 nan 8.240 nan 0.000 0.517 185 H N -0.100 118.850 119.070 -0.200 0.000 2.423 185 H HA 0.092 4.659 4.556 0.017 0.000 0.297 185 H C 1.525 176.841 175.328 -0.020 0.000 1.075 185 H CA 1.455 57.426 56.048 -0.129 0.000 1.342 185 H CB -0.340 29.430 29.762 0.012 0.000 1.395 185 H HN 0.376 nan 8.280 nan 0.000 0.530 186 Y N -0.389 119.915 120.300 0.007 0.000 2.373 186 Y HA 0.002 4.564 4.550 0.020 0.000 0.293 186 Y C -0.727 175.107 175.900 -0.110 0.000 1.129 186 Y CA -0.460 57.638 58.100 -0.003 0.000 1.226 186 Y CB -1.595 36.933 38.460 0.115 0.000 1.000 186 Y HN 0.284 nan 8.280 nan 0.000 0.549 187 P HA -0.138 nan 4.420 nan 0.000 0.221 187 P C 1.477 178.623 177.300 -0.256 0.000 1.145 187 P CA 1.074 64.120 63.100 -0.091 0.000 0.795 187 P CB -0.029 31.617 31.700 -0.091 0.000 0.775 188 L N -1.848 119.065 121.223 -0.515 0.000 2.362 188 L HA -0.085 4.266 4.340 0.019 0.000 0.219 188 L C 1.953 178.699 176.870 -0.207 0.000 1.134 188 L CA 1.561 56.030 54.840 -0.618 0.000 0.807 188 L CB -1.010 40.425 42.059 -1.040 0.000 0.927 188 L HN -0.000 nan 8.230 nan 0.000 0.447 189 L N -1.449 119.691 121.223 -0.139 0.000 2.607 189 L HA 0.038 4.389 4.340 0.019 0.000 0.228 189 L C 2.146 178.984 176.870 -0.053 0.000 1.123 189 L CA 0.018 54.792 54.840 -0.110 0.000 0.890 189 L CB -0.216 41.670 42.059 -0.289 0.000 1.103 189 L HN 0.176 nan 8.230 nan 0.000 0.468 190 K N 1.423 121.831 120.400 0.013 0.000 2.063 190 K HA -0.148 4.183 4.320 0.019 0.000 0.208 190 K C -0.620 176.013 176.600 0.054 0.000 1.048 190 K CA 1.439 57.757 56.287 0.052 0.000 0.928 190 K CB -0.526 32.033 32.500 0.098 0.000 0.713 190 K HN 0.144 nan 8.250 nan 0.000 0.442 191 P HA -0.154 nan 4.420 nan 0.000 0.215 191 P C 1.152 178.476 177.300 0.040 0.000 1.153 191 P CA 1.315 64.448 63.100 0.056 0.000 0.853 191 P CB 0.016 31.754 31.700 0.064 0.000 0.788 192 I N -1.326 119.255 120.570 0.017 0.000 2.179 192 I HA -0.216 3.965 4.170 0.019 0.000 0.242 192 I C 2.293 178.429 176.117 0.030 0.000 1.088 192 I CA 1.405 62.704 61.300 -0.001 0.000 1.357 192 I CB -0.541 37.417 38.000 -0.070 0.000 1.051 192 I HN -0.133 nan 8.210 nan 0.000 0.409 193 I N 0.537 121.112 120.570 0.009 0.000 2.226 193 I HA -0.270 3.911 4.170 0.019 0.000 0.245 193 I C 2.474 178.667 176.117 0.126 0.000 1.100 193 I CA 1.460 62.802 61.300 0.069 0.000 1.374 193 I CB -0.402 37.623 38.000 0.042 0.000 1.057 193 I HN 0.228 nan 8.210 nan 0.000 0.413 194 E N 0.765 121.016 120.200 0.085 0.000 2.058 194 E HA -0.221 4.140 4.350 0.019 0.000 0.194 194 E C 1.939 178.582 176.600 0.071 0.000 0.997 194 E CA 1.228 57.672 56.400 0.073 0.000 0.801 194 E CB -0.122 29.611 29.700 0.055 0.000 0.746 194 E HN 0.448 nan 8.360 nan 0.000 0.450 195 N N 0.219 118.966 118.700 0.078 0.000 2.120 195 N HA -0.116 4.635 4.740 0.019 0.000 0.188 195 N C 0.784 176.353 175.510 0.099 0.000 1.024 195 N CA 0.554 53.647 53.050 0.072 0.000 0.852 195 N CB -0.418 38.110 38.487 0.069 0.000 1.003 195 N HN 0.012 nan 8.380 nan 0.000 0.424 199 D N -0.792 119.597 120.400 -0.017 0.000 2.340 199 D HA 0.165 4.816 4.640 0.019 0.000 0.220 199 D C 2.143 178.441 176.300 -0.004 0.000 1.039 199 D CA 0.906 54.903 54.000 -0.006 0.000 0.866 199 D CB 0.654 41.451 40.800 -0.004 0.000 0.913 199 D HN 0.773 nan 8.370 nan 0.000 0.523 200 G N 0.052 108.846 108.800 -0.010 0.000 2.848 200 G HA2 0.140 4.111 3.960 0.019 0.000 0.208 200 G HA3 0.140 4.111 3.960 0.019 0.000 0.208 200 G C 0.456 175.356 174.900 -0.000 0.000 1.152 200 G CA 0.221 45.317 45.100 -0.006 0.000 0.789 200 G HN 0.366 nan 8.290 nan 0.000 0.531 201 V N 0.924 120.840 119.914 0.004 0.000 2.444 201 V HA 0.653 4.785 4.120 0.019 0.000 0.294 201 V C 0.111 176.218 176.094 0.022 0.000 1.022 201 V CA -1.257 61.050 62.300 0.013 0.000 0.850 201 V CB 1.363 33.196 31.823 0.016 0.000 0.992 201 V HN 0.267 nan 8.190 nan 0.000 0.426 202 A N 5.271 128.105 122.820 0.023 0.000 2.347 202 A HA 0.624 4.956 4.320 0.019 0.000 0.287 202 A C -0.232 177.374 177.584 0.036 0.000 1.199 202 A CA -0.222 51.832 52.037 0.029 0.000 0.851 202 A CB 0.258 19.273 19.000 0.026 0.000 1.118 202 A HN 0.701 nan 8.150 nan 0.000 0.525 203 V N 5.054 124.994 119.914 0.044 0.000 2.383 203 V HA 0.259 4.390 4.120 0.019 0.000 0.275 203 V C -0.177 175.951 176.094 0.056 0.000 1.036 203 V CA -0.425 61.908 62.300 0.055 0.000 0.889 203 V CB 0.921 32.784 31.823 0.066 0.000 0.985 203 V HN 0.656 nan 8.190 nan 0.000 0.459 204 I N 4.561 125.163 120.570 0.054 0.000 2.362 204 I HA 0.376 4.558 4.170 0.019 0.000 0.289 204 I C 0.011 176.167 176.117 0.064 0.000 0.994 204 I CA -0.640 60.693 61.300 0.054 0.000 1.158 204 I CB 1.469 39.496 38.000 0.044 0.000 1.315 204 I HN 0.577 nan 8.210 nan 0.000 0.451 205 N N 3.955 122.700 118.700 0.074 0.000 2.437 205 N HA 0.114 4.866 4.740 0.019 0.000 0.259 205 N C 0.649 176.207 175.510 0.080 0.000 0.983 205 N CA -0.209 52.892 53.050 0.084 0.000 0.937 205 N CB 1.165 39.719 38.487 0.111 0.000 1.122 205 N HN 0.534 nan 8.380 nan 0.000 0.499 206 S N 1.366 117.113 115.700 0.079 0.000 2.671 206 S HA 0.111 4.592 4.470 0.019 0.000 0.220 206 S C 1.683 176.335 174.600 0.086 0.000 0.951 206 S CA 0.091 58.342 58.200 0.084 0.000 0.932 206 S CB -0.214 63.046 63.200 0.100 0.000 0.777 206 S HN 0.542 nan 8.310 nan 0.000 0.508 207 G N 2.043 110.897 108.800 0.091 0.000 2.440 207 G HA2 -0.236 3.735 3.960 0.019 0.000 0.218 207 G HA3 -0.236 3.735 3.960 0.019 0.000 0.218 207 G C 1.245 176.200 174.900 0.091 0.000 1.154 207 G CA 0.896 46.056 45.100 0.100 0.000 0.767 207 G HN 0.622 nan 8.290 nan 0.000 0.552 208 E N 0.026 120.274 120.200 0.079 0.000 2.085 208 E HA -0.190 4.171 4.350 0.019 0.000 0.194 208 E C 2.315 178.952 176.600 0.061 0.000 0.994 208 E CA 1.386 57.824 56.400 0.063 0.000 0.801 208 E CB -0.090 29.641 29.700 0.052 0.000 0.743 208 E HN 0.480 nan 8.360 nan 0.000 0.453 209 E N -0.467 119.771 120.200 0.062 0.000 2.150 209 E HA -0.118 4.244 4.350 0.019 0.000 0.193 209 E C 1.817 178.454 176.600 0.061 0.000 0.985 209 E CA 1.757 58.192 56.400 0.057 0.000 0.814 209 E CB -0.088 29.647 29.700 0.058 0.000 0.752 209 E HN 0.187 nan 8.360 nan 0.000 0.466 210 T N 0.022 114.620 114.554 0.073 0.000 2.737 210 T HA -0.092 4.269 4.350 0.019 0.000 0.265 210 T C 1.881 176.636 174.700 0.092 0.000 1.038 210 T CA 1.318 63.465 62.100 0.080 0.000 1.144 210 T CB -0.489 68.438 68.868 0.098 0.000 0.866 210 T HN 0.327 nan 8.240 nan 0.000 0.434 211 A N 1.503 124.385 122.820 0.104 0.000 1.940 211 A HA -0.107 4.224 4.320 0.019 0.000 0.219 211 A C 2.590 180.221 177.584 0.079 0.000 1.176 211 A CA 1.929 54.031 52.037 0.108 0.000 0.631 211 A CB -0.839 18.219 19.000 0.097 0.000 0.814 211 A HN 0.442 nan 8.150 nan 0.000 0.446 212 S N -0.856 114.881 115.700 0.062 0.000 2.383 212 S HA -0.149 4.332 4.470 0.019 0.000 0.227 212 S C 1.909 176.538 174.600 0.049 0.000 1.026 212 S CA 1.293 59.523 58.200 0.050 0.000 0.981 212 S CB -0.215 63.010 63.200 0.042 0.000 0.818 212 S HN 0.771 nan 8.310 nan 0.000 0.472 213 E N 0.916 121.144 120.200 0.048 0.000 2.106 213 E HA -0.121 4.240 4.350 0.019 0.000 0.192 213 E C 1.859 178.486 176.600 0.045 0.000 0.984 213 E CA 1.018 57.441 56.400 0.039 0.000 0.806 213 E CB -0.015 29.702 29.700 0.029 0.000 0.750 213 E HN 0.274 nan 8.360 nan 0.000 0.458 214 V N 0.464 120.411 119.914 0.054 0.000 2.295 214 V HA -0.261 3.871 4.120 0.019 0.000 0.246 214 V C 2.461 178.594 176.094 0.065 0.000 1.049 214 V CA 1.886 64.218 62.300 0.053 0.000 1.024 214 V CB -0.700 31.167 31.823 0.074 0.000 0.648 214 V HN 0.315 nan 8.190 nan 0.000 0.447 215 S N -0.202 115.538 115.700 0.067 0.000 2.359 215 S HA -0.239 4.242 4.470 0.019 0.000 0.224 215 S C 2.134 176.774 174.600 0.067 0.000 1.035 215 S CA 1.853 60.090 58.200 0.062 0.000 1.018 215 S CB -0.394 62.836 63.200 0.051 0.000 0.876 215 S HN 0.628 nan 8.310 nan 0.000 0.448 216 A N 1.010 123.868 122.820 0.065 0.000 1.902 216 A HA 0.057 4.388 4.320 0.019 0.000 0.217 216 A C 2.249 179.894 177.584 0.100 0.000 1.181 216 A CA 1.431 53.513 52.037 0.075 0.000 0.623 216 A CB -0.755 18.278 19.000 0.055 0.000 0.818 216 A HN 0.571 nan 8.150 nan 0.000 0.443 217 L N -0.695 120.584 121.223 0.093 0.000 2.109 217 L HA -0.111 4.240 4.340 0.019 0.000 0.207 217 L C 2.524 179.526 176.870 0.220 0.000 1.086 217 L CA 0.686 55.614 54.840 0.146 0.000 0.760 217 L CB -0.402 41.744 42.059 0.144 0.000 0.910 217 L HN 0.378 nan 8.230 nan 0.000 0.437 218 L N -0.274 121.040 121.223 0.150 0.000 2.012 218 L HA -0.283 4.069 4.340 0.019 0.000 0.210 218 L C 2.250 179.195 176.870 0.125 0.000 1.073 218 L CA 1.741 56.663 54.840 0.137 0.000 0.748 218 L CB -0.582 41.532 42.059 0.091 0.000 0.891 218 L HN 0.319 nan 8.230 nan 0.000 0.431 219 D N -0.893 119.565 120.400 0.097 0.000 2.097 219 D HA -0.280 4.371 4.640 0.019 0.000 0.195 219 D C 2.139 178.456 176.300 0.028 0.000 0.989 219 D CA 1.252 55.287 54.000 0.058 0.000 0.827 219 D CB -0.156 40.674 40.800 0.050 0.000 0.966 219 D HN 0.277 nan 8.370 nan 0.000 0.456 220 Y N -0.065 120.188 120.300 -0.079 0.000 2.165 220 Y HA -0.198 4.364 4.550 0.019 0.000 0.286 220 Y C 1.777 177.522 175.900 -0.258 0.000 1.155 220 Y CA 1.882 59.859 58.100 -0.205 0.000 1.164 220 Y CB 0.025 38.292 38.460 -0.322 0.000 0.978 220 Y HN 0.249 nan 8.280 nan 0.000 0.513 221 H N 0.018 119.194 119.070 0.177 0.000 2.517 221 H HA 0.132 4.699 4.556 0.019 0.000 0.282 221 H C 0.035 175.387 175.328 0.040 0.000 1.023 221 H CA 0.530 56.645 56.048 0.112 0.000 1.169 221 H CB -0.227 29.599 29.762 0.107 0.000 1.454 221 H HN 0.358 nan 8.280 nan 0.000 0.556 222 N N 0.699 119.452 118.700 0.089 0.000 2.740 222 N HA -0.182 4.569 4.740 0.019 0.000 0.248 222 N C 0.444 175.994 175.510 0.066 0.000 1.062 222 N CA 0.355 53.435 53.050 0.050 0.000 0.704 222 N CB -1.637 36.865 38.487 0.024 0.000 0.968 222 N HN 0.433 nan 8.380 nan 0.000 0.547 223 L N -0.686 120.589 121.223 0.087 0.000 2.808 223 L HA 0.283 4.635 4.340 0.019 0.000 0.246 223 L C 0.757 177.663 176.870 0.060 0.000 1.153 223 L CA -0.124 54.758 54.840 0.069 0.000 0.956 223 L CB 0.249 42.354 42.059 0.077 0.000 1.270 223 L HN 0.092 nan 8.230 nan 0.000 0.528 224 L N 0.640 121.902 121.223 0.064 0.000 2.426 224 L HA 0.035 4.386 4.340 0.019 0.000 0.271 224 L C 0.365 177.277 176.870 0.070 0.000 1.169 224 L CA -0.098 54.785 54.840 0.072 0.000 0.836 224 L CB 0.377 42.481 42.059 0.076 0.000 1.112 224 L HN 0.013 nan 8.230 nan 0.000 0.465 225 D N 2.031 122.483 120.400 0.088 0.000 2.417 225 D HA 0.221 4.872 4.640 0.019 0.000 0.250 225 D C 0.345 176.692 176.300 0.079 0.000 1.166 225 D CA 0.198 54.246 54.000 0.080 0.000 0.881 225 D CB 1.316 42.177 40.800 0.102 0.000 1.164 225 D HN 0.564 nan 8.370 nan 0.000 0.467 226 A N 3.244 126.084 122.820 0.035 0.000 2.503 226 A HA 0.242 4.573 4.320 0.019 0.000 0.263 226 A C 0.818 178.382 177.584 -0.034 0.000 1.258 226 A CA 0.043 52.084 52.037 0.006 0.000 0.936 226 A CB -0.316 18.690 19.000 0.010 0.000 1.070 226 A HN 0.613 nan 8.150 nan 0.000 0.522 227 T N -2.406 112.128 114.554 -0.033 0.000 2.897 227 T HA 0.414 4.775 4.350 0.019 0.000 0.278 227 T C 0.187 174.838 174.700 -0.081 0.000 0.981 227 T CA 0.184 62.258 62.100 -0.044 0.000 0.973 227 T CB 1.291 70.147 68.868 -0.019 0.000 1.092 227 T HN 0.181 nan 8.240 nan 0.000 0.543 228 D N -1.335 119.025 120.400 -0.066 0.000 2.424 228 D HA 0.081 4.733 4.640 0.019 0.000 0.220 228 D C 0.026 176.303 176.300 -0.039 0.000 1.150 228 D CA -0.446 53.509 54.000 -0.075 0.000 0.831 228 D CB -0.335 40.427 40.800 -0.062 0.000 0.981 228 D HN 0.680 nan 8.370 nan 0.000 0.500 229 E N 0.717 120.903 120.200 -0.024 0.000 2.452 229 E HA 0.277 4.638 4.350 0.019 0.000 0.261 229 E C 0.688 177.284 176.600 -0.006 0.000 0.987 229 E CA 0.471 56.865 56.400 -0.009 0.000 0.926 229 E CB 0.497 30.198 29.700 0.001 0.000 0.934 229 E HN 0.551 nan 8.360 nan 0.000 0.452 233 H N 1.322 120.445 119.070 0.088 0.000 2.607 233 H HA 0.681 5.248 4.556 0.020 0.000 0.367 233 H C 0.195 175.453 175.328 -0.118 0.000 1.181 233 H CA -0.248 55.812 56.048 0.020 0.000 1.402 233 H CB 1.003 30.792 29.762 0.046 0.000 1.474 233 H HN 0.430 nan 8.280 nan 0.000 0.596 234 R N 1.975 122.315 120.500 -0.266 0.000 2.532 234 R HA 0.313 4.664 4.340 0.019 0.000 0.297 234 R C -1.117 174.698 176.300 -0.807 0.000 0.984 234 R CA -0.647 55.117 56.100 -0.560 0.000 0.884 234 R CB 0.972 30.741 30.300 -0.886 0.000 1.182 234 R HN 0.375 nan 8.270 nan 0.000 0.442 235 F N 2.720 122.363 119.950 -0.512 0.000 2.495 235 F HA 0.557 5.096 4.527 0.020 0.000 0.327 235 F C -0.167 175.179 175.800 -0.758 0.000 1.103 235 F CA -0.724 57.060 58.000 -0.360 0.000 0.949 235 F CB 1.378 40.304 39.000 -0.123 0.000 1.142 235 F HN 0.278 nan 8.300 nan 0.000 0.457 236 F N 0.669 120.604 119.950 -0.025 0.000 2.540 236 F HA 0.605 5.144 4.527 0.019 0.000 0.317 236 F C 0.071 175.685 175.800 -0.310 0.000 1.104 236 F CA -0.862 57.035 58.000 -0.172 0.000 0.913 236 F CB 2.358 41.254 39.000 -0.172 0.000 1.170 236 F HN 0.300 nan 8.300 nan 0.000 0.450 237 T N -0.360 114.081 114.554 -0.188 0.000 2.893 237 T HA 0.336 4.698 4.350 0.019 0.000 0.293 237 T C 0.605 175.187 174.700 -0.196 0.000 1.027 237 T CA -0.290 61.679 62.100 -0.218 0.000 0.988 237 T CB 1.340 70.031 68.868 -0.296 0.000 1.043 237 T HN 0.773 nan 8.240 nan 0.000 0.461 238 T N 1.001 115.455 114.554 -0.167 0.000 3.148 238 T HA 0.352 4.713 4.350 0.019 0.000 0.253 238 T C 1.067 175.787 174.700 0.033 0.000 1.134 238 T CA 0.303 62.277 62.100 -0.210 0.000 1.051 238 T CB -0.065 68.704 68.868 -0.165 0.000 0.959 238 T HN 0.659 nan 8.240 nan 0.000 0.525 239 G N 0.941 109.819 108.800 0.129 0.000 3.008 239 G HA2 0.478 4.449 3.960 0.019 0.000 0.181 239 G HA3 0.478 4.449 3.960 0.019 0.000 0.181 239 G C -0.634 174.409 174.900 0.239 0.000 1.309 239 G CA -0.614 44.608 45.100 0.203 0.000 1.009 239 G HN 0.286 nan 8.290 nan 0.000 0.584 240 S N -0.476 115.308 115.700 0.140 0.000 2.516 240 S HA 0.220 4.701 4.470 0.019 0.000 0.282 240 S C 1.903 176.579 174.600 0.127 0.000 1.286 240 S CA 0.576 58.833 58.200 0.094 0.000 1.066 240 S CB 0.573 63.811 63.200 0.064 0.000 0.884 240 S HN 0.880 nan 8.310 nan 0.000 0.491 241 T N 2.884 117.496 114.554 0.096 0.000 2.821 241 T HA -0.157 4.204 4.350 0.019 0.000 0.267 241 T C 1.670 176.443 174.700 0.122 0.000 1.046 241 T CA 1.364 63.523 62.100 0.100 0.000 1.139 241 T CB -0.443 68.460 68.868 0.058 0.000 0.871 241 T HN 0.604 nan 8.240 nan 0.000 0.454 242 Q N 1.253 121.101 119.800 0.079 0.000 2.050 242 Q HA 0.062 4.414 4.340 0.019 0.000 0.202 242 Q C 2.162 178.206 176.000 0.075 0.000 0.980 242 Q CA 1.584 57.424 55.803 0.062 0.000 0.840 242 Q CB -0.784 27.974 28.738 0.034 0.000 0.898 242 Q HN 0.724 nan 8.270 nan 0.000 0.424 243 I N -0.364 120.260 120.570 0.090 0.000 2.208 243 I HA -0.267 3.914 4.170 0.019 0.000 0.245 243 I C 2.014 178.195 176.117 0.105 0.000 1.097 243 I CA 1.298 62.651 61.300 0.087 0.000 1.363 243 I CB -0.367 37.690 38.000 0.096 0.000 1.051 243 I HN 0.219 nan 8.210 nan 0.000 0.413 244 F N 1.811 121.765 119.950 0.006 0.000 2.102 244 F HA -0.223 4.318 4.527 0.023 0.000 0.298 244 F C 2.511 178.268 175.800 -0.072 0.000 1.105 244 F CA 1.725 59.714 58.000 -0.018 0.000 1.239 244 F CB -0.146 38.857 39.000 0.004 0.000 0.991 244 F HN -0.171 nan 8.300 nan 0.000 0.474 245 K N -0.004 120.488 120.400 0.154 0.000 2.063 245 K HA -0.196 4.136 4.320 0.019 0.000 0.208 245 K C 1.675 178.231 176.600 -0.073 0.000 1.048 245 K CA 1.680 57.972 56.287 0.009 0.000 0.928 245 K CB -0.370 32.150 32.500 0.032 0.000 0.713 245 K HN 0.255 nan 8.250 nan 0.000 0.442 246 D N 0.799 121.177 120.400 -0.037 0.000 2.149 246 D HA -0.143 4.508 4.640 0.019 0.000 0.198 246 D C 1.830 178.102 176.300 -0.047 0.000 0.990 246 D CA 1.112 55.091 54.000 -0.035 0.000 0.839 246 D CB -0.094 40.698 40.800 -0.014 0.000 0.948 246 D HN 0.217 nan 8.370 nan 0.000 0.460 247 I N 0.584 121.099 120.570 -0.093 0.000 2.339 247 I HA -0.120 4.061 4.170 0.019 0.000 0.245 247 I C 2.449 178.460 176.117 -0.177 0.000 1.096 247 I CA 0.720 61.975 61.300 -0.075 0.000 1.408 247 I CB -0.210 37.711 38.000 -0.131 0.000 1.092 247 I HN -0.097 nan 8.210 nan 0.000 0.423 248 A N 1.158 123.739 122.820 -0.398 0.000 1.908 248 A HA -0.229 4.102 4.320 0.019 0.000 0.218 248 A C 2.285 179.728 177.584 -0.235 0.000 1.181 248 A CA 1.735 53.506 52.037 -0.442 0.000 0.627 248 A CB -0.486 18.085 19.000 -0.714 0.000 0.818 248 A HN 0.318 nan 8.150 nan 0.000 0.445 249 K N -0.723 119.568 120.400 -0.181 0.000 2.148 249 K HA -0.158 4.174 4.320 0.019 0.000 0.204 249 K C 1.753 178.314 176.600 -0.065 0.000 1.050 249 K CA 1.387 57.604 56.287 -0.117 0.000 0.942 249 K CB -0.175 32.273 32.500 -0.087 0.000 0.724 249 K HN 0.603 nan 8.250 nan 0.000 0.446 250 D N 0.240 120.629 120.400 -0.017 0.000 2.097 250 D HA -0.199 4.453 4.640 0.019 0.000 0.197 250 D C 1.548 177.889 176.300 0.069 0.000 0.984 250 D CA 0.892 54.920 54.000 0.047 0.000 0.826 250 D CB -0.006 40.877 40.800 0.137 0.000 0.973 250 D HN 0.325 nan 8.370 nan 0.000 0.460 251 W N 0.468 121.690 121.300 -0.131 0.000 2.453 251 W HA -0.001 4.662 4.660 0.006 0.000 0.289 251 W C 1.191 177.620 176.519 -0.151 0.000 1.215 251 W CA 0.586 57.837 57.345 -0.157 0.000 1.297 251 W CB 0.101 29.416 29.460 -0.241 0.000 1.113 251 W HN 0.048 nan 8.180 nan 0.000 0.551 252 L N 0.394 121.524 121.223 -0.155 0.000 2.513 252 L HA 0.077 4.428 4.340 0.019 0.000 0.222 252 L C 0.591 177.358 176.870 -0.173 0.000 1.096 252 L CA 0.162 54.877 54.840 -0.209 0.000 0.857 252 L CB -0.765 41.204 42.059 -0.151 0.000 1.026 252 L HN -0.057 nan 8.230 nan 0.000 0.469 259 V N 3.312 123.223 119.914 -0.004 0.000 2.487 259 V HA 0.618 4.749 4.120 0.019 0.000 0.298 259 V C -0.207 175.834 176.094 -0.088 0.000 1.028 259 V CA -0.731 61.536 62.300 -0.056 0.000 0.860 259 V CB 2.020 33.842 31.823 -0.002 0.000 0.991 259 V HN 0.827 nan 8.190 nan 0.000 0.427 260 E N 1.488 121.591 120.200 -0.162 0.000 2.256 260 E HA 0.466 4.828 4.350 0.019 0.000 0.267 260 E C -1.310 175.318 176.600 0.046 0.000 0.892 260 E CA -0.962 55.420 56.400 -0.029 0.000 0.775 260 E CB 2.556 32.255 29.700 -0.002 0.000 1.207 260 E HN 0.816 nan 8.360 nan 0.000 0.420 261 H N 2.506 121.583 119.070 0.013 0.000 2.548 261 H HA 0.480 5.047 4.556 0.018 0.000 0.331 261 H C -0.532 174.821 175.328 0.042 0.000 1.093 261 H CA -0.361 55.692 56.048 0.009 0.000 1.367 261 H CB 0.463 30.228 29.762 0.004 0.000 1.455 261 H HN 0.480 nan 8.280 nan 0.000 0.519 262 I N 1.030 121.258 120.570 -0.570 0.000 3.145 262 I HA 0.506 4.687 4.170 0.019 0.000 0.313 262 I C -1.418 174.377 176.117 -0.537 0.000 1.122 262 I CA -1.296 59.757 61.300 -0.412 0.000 0.987 262 I CB 2.267 40.030 38.000 -0.394 0.000 1.236 262 I HN 0.467 nan 8.210 nan 0.000 0.453 263 K N 3.042 123.284 120.400 -0.262 0.000 2.323 263 K HA 0.541 4.872 4.320 0.019 0.000 0.259 263 K C -0.748 175.763 176.600 -0.149 0.000 0.947 263 K CA -0.604 55.579 56.287 -0.173 0.000 0.819 263 K CB 1.861 34.334 32.500 -0.045 0.000 1.109 263 K HN 0.876 nan 8.250 nan 0.000 0.429 264 L N 2.781 123.908 121.223 -0.160 0.000 2.433 264 L HA 0.231 4.582 4.340 0.019 0.000 0.200 264 L C 1.168 177.992 176.870 -0.077 0.000 1.059 264 L CA 0.498 55.266 54.840 -0.120 0.000 0.835 264 L CB -0.347 41.617 42.059 -0.157 0.000 1.076 264 L HN 1.047 nan 8.230 nan 0.000 0.481 265 G N 0.000 108.736 108.800 -0.106 0.000 5.446 265 G HA2 0.000 3.971 3.960 0.019 0.000 0.244 265 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 265 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925