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 3q7h_1_G DATA FIRST_RESID 3 DATA SEQUENCE VLVPXVVEQT SRGERAYDIY SRLLKDRVIF LVGQVEDHXA NLAIAQXLFL DATA SEQUENCE ESENPNKDIN LYINSPGGAV TSAXAIYDTX QFVKPDVRTL CIGQAASAGA DATA SEQUENCE LLLAGGAKGK RHCLPHSSVX IHQVLGGYQG QGTDIQIHAK QTQRVSDQLN DATA SEQUENCE QILAKHTGKD IERVEKDTNR DYFLTPEEAV EYGLIDSIFK ERP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.099 176.094 0.008 0.000 1.182 3 V CA 0.000 62.305 62.300 0.009 0.000 1.235 3 V CB 0.000 31.833 31.823 0.017 0.000 1.184 4 L N 2.522 123.746 121.223 0.000 0.000 2.456 4 L HA 0.748 5.087 4.340 -0.000 0.000 0.272 4 L C 0.694 177.556 176.870 -0.013 0.000 1.189 4 L CA 0.024 54.863 54.840 -0.002 0.000 0.846 4 L CB 0.746 42.801 42.059 -0.007 0.000 1.111 4 L HN 1.061 nan 8.230 nan 0.000 0.475 5 V N 5.803 125.712 119.914 -0.009 0.000 2.405 5 V HA 0.316 4.436 4.120 -0.000 0.000 0.264 5 V C -0.852 175.211 176.094 -0.052 0.000 1.048 5 V CA -1.031 61.247 62.300 -0.037 0.000 0.966 5 V CB 0.476 32.299 31.823 0.000 0.000 1.015 5 V HN 1.094 nan 8.190 nan 0.000 0.477 9 V N 3.445 123.410 119.914 0.085 0.000 2.370 9 V HA 0.587 4.707 4.120 -0.000 0.000 0.283 9 V C -0.165 175.991 176.094 0.102 0.000 1.023 9 V CA -0.401 61.958 62.300 0.097 0.000 0.857 9 V CB 1.589 33.441 31.823 0.049 0.000 0.985 9 V HN 0.878 nan 8.190 nan 0.000 0.443 10 E N 3.217 123.514 120.200 0.162 0.000 2.266 10 E HA 0.436 4.786 4.350 -0.000 0.000 0.268 10 E C -0.963 175.705 176.600 0.114 0.000 0.879 10 E CA -0.764 55.708 56.400 0.120 0.000 0.762 10 E CB 2.947 32.704 29.700 0.095 0.000 1.199 10 E HN 0.635 nan 8.360 nan 0.000 0.422 11 Q N 0.905 120.747 119.800 0.069 0.000 2.354 11 Q HA 0.293 4.632 4.340 -0.000 0.000 0.244 11 Q C -0.142 175.897 176.000 0.064 0.000 0.969 11 Q CA 0.191 56.028 55.803 0.057 0.000 0.885 11 Q CB 1.191 29.951 28.738 0.036 0.000 1.241 11 Q HN 0.647 nan 8.270 nan 0.000 0.461 12 T N -2.991 111.597 114.554 0.057 0.000 2.754 12 T HA 0.288 4.638 4.350 -0.000 0.000 0.296 12 T C 0.534 175.257 174.700 0.038 0.000 1.205 12 T CA -0.647 61.486 62.100 0.056 0.000 1.009 12 T CB 1.121 70.034 68.868 0.076 0.000 1.368 12 T HN 0.353 nan 8.240 nan 0.000 0.509 13 S N -0.054 115.666 115.700 0.034 0.000 2.382 13 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 13 S C 2.182 176.795 174.600 0.023 0.000 1.027 13 S CA 0.752 58.967 58.200 0.025 0.000 0.991 13 S CB -0.389 62.824 63.200 0.022 0.000 0.823 13 S HN 0.542 nan 8.310 nan 0.000 0.469 14 R N 0.786 121.302 120.500 0.027 0.000 2.096 14 R HA 0.116 4.456 4.340 -0.000 0.000 0.235 14 R C 1.404 177.715 176.300 0.018 0.000 1.127 14 R CA 1.026 57.139 56.100 0.021 0.000 0.968 14 R CB -0.775 29.538 30.300 0.022 0.000 0.861 14 R HN 0.502 nan 8.270 nan 0.000 0.440 15 G N -1.307 107.507 108.800 0.024 0.000 2.320 15 G HA2 0.117 4.077 3.960 -0.000 0.000 0.274 15 G HA3 0.117 4.077 3.960 -0.000 0.000 0.274 15 G C -1.487 173.431 174.900 0.029 0.000 1.324 15 G CA -0.309 44.804 45.100 0.021 0.000 0.957 15 G HN 0.266 nan 8.290 nan 0.000 0.481 16 E N -0.266 119.948 120.200 0.023 0.000 2.338 16 E HA 0.707 5.057 4.350 -0.000 0.000 0.272 16 E C 0.288 176.898 176.600 0.016 0.000 1.029 16 E CA 0.207 56.625 56.400 0.031 0.000 0.872 16 E CB 1.139 30.853 29.700 0.024 0.000 1.015 16 E HN 0.747 nan 8.360 nan 0.000 0.417 17 R N 0.537 121.055 120.500 0.029 0.000 2.673 17 R HA 0.677 5.017 4.340 -0.000 0.000 0.281 17 R C -0.924 175.333 176.300 -0.071 0.000 0.991 17 R CA -0.400 55.668 56.100 -0.053 0.000 0.896 17 R CB 2.110 32.344 30.300 -0.110 0.000 1.201 17 R HN 0.757 nan 8.270 nan 0.000 0.457 18 A N 2.778 125.503 122.820 -0.158 0.000 2.316 18 A HA 0.530 4.849 4.320 -0.000 0.000 0.284 18 A C -1.486 175.927 177.584 -0.285 0.000 1.115 18 A CA -0.059 51.910 52.037 -0.113 0.000 0.812 18 A CB 0.412 19.366 19.000 -0.076 0.000 1.064 18 A HN 0.641 nan 8.150 nan 0.000 0.489 19 Y N 0.992 121.283 120.300 -0.015 0.000 2.421 19 Y HA 0.287 4.837 4.550 -0.000 0.000 0.339 19 Y C 0.044 175.926 175.900 -0.030 0.000 0.996 19 Y CA -1.019 57.070 58.100 -0.018 0.000 1.046 19 Y CB 1.767 40.219 38.460 -0.013 0.000 1.226 19 Y HN 0.847 nan 8.280 nan 0.000 0.445 20 D N 1.893 122.366 120.400 0.122 0.000 2.357 20 D HA -0.021 4.618 4.640 -0.000 0.000 0.242 20 D C 1.123 177.436 176.300 0.022 0.000 1.153 20 D CA -0.201 53.829 54.000 0.050 0.000 0.918 20 D CB 1.366 42.193 40.800 0.045 0.000 1.181 20 D HN 0.578 nan 8.370 nan 0.000 0.435 21 I N 1.319 121.813 120.570 -0.126 0.000 2.163 21 I HA -0.308 3.861 4.170 -0.000 0.000 0.243 21 I C 1.729 177.723 176.117 -0.205 0.000 1.085 21 I CA 1.443 62.605 61.300 -0.230 0.000 1.347 21 I CB -0.492 37.259 38.000 -0.416 0.000 1.044 21 I HN 0.400 nan 8.210 nan 0.000 0.408 22 Y N -0.254 120.004 120.300 -0.070 0.000 2.165 22 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 22 Y C 3.019 178.924 175.900 0.009 0.000 1.155 22 Y CA 1.637 59.699 58.100 -0.064 0.000 1.164 22 Y CB -1.409 37.011 38.460 -0.066 0.000 0.978 22 Y HN 0.247 nan 8.280 nan 0.000 0.513 23 S N -0.387 115.421 115.700 0.181 0.000 2.428 23 S HA -0.156 4.314 4.470 -0.000 0.000 0.230 23 S C 2.212 176.883 174.600 0.120 0.000 1.014 23 S CA 1.014 59.325 58.200 0.185 0.000 0.957 23 S CB -0.138 63.208 63.200 0.242 0.000 0.784 23 S HN 0.358 nan 8.310 nan 0.000 0.499 24 R N 1.160 121.666 120.500 0.010 0.000 2.090 24 R HA 0.207 4.547 4.340 -0.000 0.000 0.228 24 R C 1.967 178.196 176.300 -0.117 0.000 1.110 24 R CA 1.408 57.374 56.100 -0.223 0.000 0.973 24 R CB -0.853 29.338 30.300 -0.182 0.000 0.869 24 R HN 0.475 nan 8.270 nan 0.000 0.440 25 L N 0.005 121.222 121.223 -0.010 0.000 2.217 25 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 25 L C 1.960 178.866 176.870 0.060 0.000 1.107 25 L CA 0.278 55.144 54.840 0.044 0.000 0.783 25 L CB -0.407 41.736 42.059 0.142 0.000 0.919 25 L HN 0.193 nan 8.230 nan 0.000 0.442 26 L N 0.306 121.584 121.223 0.092 0.000 2.191 26 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 26 L C 2.352 179.294 176.870 0.120 0.000 1.103 26 L CA 1.695 56.612 54.840 0.129 0.000 0.769 26 L CB -0.553 41.602 42.059 0.160 0.000 0.908 26 L HN 0.111 nan 8.230 nan 0.000 0.438 27 K N -0.950 119.475 120.400 0.042 0.000 2.442 27 K HA -0.109 4.211 4.320 -0.000 0.000 0.198 27 K C 0.416 177.014 176.600 -0.004 0.000 1.042 27 K CA 1.031 57.322 56.287 0.007 0.000 0.958 27 K CB 0.106 32.518 32.500 -0.147 0.000 0.766 27 K HN 0.339 nan 8.250 nan 0.000 0.474 28 D N 0.097 120.496 120.400 -0.003 0.000 2.402 28 D HA 0.090 4.730 4.640 -0.000 0.000 0.216 28 D C -0.520 175.774 176.300 -0.009 0.000 1.128 28 D CA 0.026 54.020 54.000 -0.010 0.000 0.833 28 D CB 0.469 41.261 40.800 -0.012 0.000 0.971 28 D HN 0.069 nan 8.370 nan 0.000 0.503 29 R N -0.577 119.929 120.500 0.010 0.000 3.531 29 R HA -0.119 4.221 4.340 -0.000 0.000 0.280 29 R C -0.780 175.496 176.300 -0.041 0.000 1.130 29 R CA 0.150 56.251 56.100 0.002 0.000 0.757 29 R CB -2.295 27.998 30.300 -0.012 0.000 1.218 29 R HN 0.015 nan 8.270 nan 0.000 0.454 30 V N 1.836 121.719 119.914 -0.051 0.000 2.459 30 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 30 V C 0.535 176.612 176.094 -0.028 0.000 1.029 30 V CA -0.539 61.658 62.300 -0.172 0.000 0.874 30 V CB 2.094 33.775 31.823 -0.237 0.000 0.985 30 V HN 0.160 nan 8.190 nan 0.000 0.438 31 I N 4.371 124.891 120.570 -0.083 0.000 2.509 31 I HA 0.475 4.645 4.170 -0.000 0.000 0.293 31 I C -0.960 175.170 176.117 0.023 0.000 1.020 31 I CA -0.379 60.950 61.300 0.048 0.000 1.088 31 I CB 2.056 40.072 38.000 0.027 0.000 1.267 31 I HN 0.418 nan 8.210 nan 0.000 0.430 32 F N 5.925 125.850 119.950 -0.043 0.000 2.410 32 F HA 0.420 4.947 4.527 -0.000 0.000 0.349 32 F C -0.141 175.628 175.800 -0.052 0.000 1.117 32 F CA -0.606 57.383 58.000 -0.018 0.000 1.104 32 F CB 1.521 40.481 39.000 -0.066 0.000 1.122 32 F HN 0.255 nan 8.300 nan 0.000 0.483 33 L N 6.958 128.240 121.223 0.099 0.000 2.356 33 L HA 0.625 4.965 4.340 -0.000 0.000 0.264 33 L C -0.960 175.959 176.870 0.081 0.000 1.029 33 L CA -0.424 54.453 54.840 0.062 0.000 0.897 33 L CB 0.657 42.736 42.059 0.033 0.000 1.256 33 L HN 0.392 nan 8.230 nan 0.000 0.444 34 V N 1.789 121.754 119.914 0.086 0.000 3.040 34 V HA 1.094 5.214 4.120 -0.000 0.000 0.312 34 V C 0.299 176.434 176.094 0.069 0.000 1.115 34 V CA -0.014 62.346 62.300 0.099 0.000 0.998 34 V CB 1.062 32.979 31.823 0.156 0.000 1.042 34 V HN 1.092 nan 8.190 nan 0.000 0.433 35 G N 1.389 110.231 108.800 0.069 0.000 2.698 35 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.225 35 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.225 35 G C -0.622 174.308 174.900 0.050 0.000 1.345 35 G CA -0.215 44.919 45.100 0.057 0.000 0.871 35 G HN 1.158 nan 8.290 nan 0.000 0.540 36 Q N -0.402 119.425 119.800 0.046 0.000 2.274 36 Q HA 0.292 4.632 4.340 -0.000 0.000 0.280 36 Q C 0.824 176.849 176.000 0.042 0.000 1.047 36 Q CA -0.055 55.773 55.803 0.042 0.000 0.907 36 Q CB 1.119 29.881 28.738 0.040 0.000 1.171 36 Q HN 0.670 nan 8.270 nan 0.000 0.381 37 V N 4.545 124.480 119.914 0.035 0.000 2.425 37 V HA -0.068 4.052 4.120 -0.000 0.000 0.276 37 V C 0.380 176.496 176.094 0.038 0.000 1.017 37 V CA 0.399 62.718 62.300 0.033 0.000 1.062 37 V CB -0.257 31.579 31.823 0.022 0.000 0.997 37 V HN 0.746 nan 8.190 nan 0.000 0.476 38 E N 2.484 122.712 120.200 0.047 0.000 2.456 38 E HA 0.451 4.801 4.350 -0.000 0.000 0.276 38 E C 0.048 176.684 176.600 0.060 0.000 0.981 38 E CA -0.842 55.590 56.400 0.052 0.000 0.814 38 E CB 0.592 30.326 29.700 0.056 0.000 1.382 38 E HN 0.139 nan 8.360 nan 0.000 0.459 39 D N -0.424 120.013 120.400 0.062 0.000 2.133 39 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 39 D C 0.495 176.833 176.300 0.064 0.000 0.997 39 D CA 1.693 55.727 54.000 0.055 0.000 0.840 39 D CB -0.503 40.329 40.800 0.053 0.000 0.947 39 D HN 0.596 nan 8.370 nan 0.000 0.452 43 N N 0.443 119.109 118.700 -0.057 0.000 2.244 43 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 43 N C 1.572 177.034 175.510 -0.081 0.000 1.016 43 N CA 1.585 54.597 53.050 -0.063 0.000 0.866 43 N CB -0.302 38.141 38.487 -0.074 0.000 0.980 43 N HN 0.418 nan 8.380 nan 0.000 0.430 44 L N 1.273 122.415 121.223 -0.135 0.000 2.046 44 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 44 L C 2.209 179.049 176.870 -0.049 0.000 1.077 44 L CA 1.334 56.104 54.840 -0.117 0.000 0.747 44 L CB -0.606 41.357 42.059 -0.161 0.000 0.896 44 L HN 0.103 nan 8.230 nan 0.000 0.432 45 A N -0.654 122.146 122.820 -0.032 0.000 1.898 45 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 45 A C 2.236 179.831 177.584 0.019 0.000 1.181 45 A CA 1.741 53.778 52.037 -0.000 0.000 0.620 45 A CB -0.721 18.281 19.000 0.004 0.000 0.819 45 A HN 0.443 nan 8.150 nan 0.000 0.442 46 I N -0.149 120.430 120.570 0.014 0.000 2.179 46 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 46 I C 3.001 179.148 176.117 0.050 0.000 1.088 46 I CA 1.049 62.368 61.300 0.033 0.000 1.357 46 I CB -0.467 37.547 38.000 0.023 0.000 1.051 46 I HN 0.352 nan 8.210 nan 0.000 0.409 47 A N 0.170 123.009 122.820 0.032 0.000 1.917 47 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 47 A C 1.592 179.235 177.584 0.099 0.000 1.182 47 A CA 1.277 53.345 52.037 0.051 0.000 0.633 47 A CB -0.692 18.314 19.000 0.010 0.000 0.819 47 A HN 0.463 nan 8.150 nan 0.000 0.448 51 F N 1.985 121.948 119.950 0.022 0.000 2.113 51 F HA -0.049 4.478 4.527 -0.000 0.000 0.297 51 F C 2.005 177.813 175.800 0.014 0.000 1.103 51 F CA 1.866 59.878 58.000 0.020 0.000 1.248 51 F CB -0.071 38.944 39.000 0.025 0.000 0.999 51 F HN -0.101 nan 8.300 nan 0.000 0.475 52 L N 0.324 121.454 121.223 -0.156 0.000 2.079 52 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 52 L C 2.559 179.294 176.870 -0.225 0.000 1.081 52 L CA 1.949 56.637 54.840 -0.253 0.000 0.752 52 L CB -0.927 41.111 42.059 -0.035 0.000 0.896 52 L HN 0.321 nan 8.230 nan 0.000 0.433 53 E N -0.231 119.888 120.200 -0.135 0.000 2.077 53 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 53 E C 2.337 178.850 176.600 -0.145 0.000 0.989 53 E CA 1.469 57.798 56.400 -0.118 0.000 0.800 53 E CB 0.059 29.707 29.700 -0.087 0.000 0.746 53 E HN 0.315 nan 8.360 nan 0.000 0.452 54 S N 0.056 115.655 115.700 -0.170 0.000 2.368 54 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 54 S C 1.786 176.262 174.600 -0.206 0.000 1.030 54 S CA 1.219 59.322 58.200 -0.161 0.000 0.999 54 S CB -0.195 62.929 63.200 -0.126 0.000 0.844 54 S HN 0.285 nan 8.310 nan 0.000 0.459 55 E N 1.006 121.001 120.200 -0.342 0.000 2.051 55 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 55 E C 0.542 177.040 176.600 -0.169 0.000 0.991 55 E CA 0.744 56.972 56.400 -0.286 0.000 0.799 55 E CB -0.227 29.232 29.700 -0.401 0.000 0.748 55 E HN 0.417 nan 8.360 nan 0.000 0.449 56 N N -0.697 117.907 118.700 -0.160 0.000 2.699 56 N HA 0.080 4.820 4.740 -0.000 0.000 0.271 56 N C -2.497 172.954 175.510 -0.098 0.000 1.216 56 N CA -1.291 51.695 53.050 -0.106 0.000 0.844 56 N CB 1.593 40.027 38.487 -0.087 0.000 1.462 56 N HN -0.254 nan 8.380 nan 0.000 0.555 57 P HA 0.036 nan 4.420 nan 0.000 0.234 57 P C 0.160 177.417 177.300 -0.071 0.000 1.167 57 P CA 0.793 63.841 63.100 -0.087 0.000 0.763 57 P CB 0.605 32.254 31.700 -0.085 0.000 0.835 58 N N -0.546 118.118 118.700 -0.059 0.000 2.407 58 N HA 0.056 4.796 4.740 -0.000 0.000 0.182 58 N C 0.584 176.073 175.510 -0.036 0.000 1.079 58 N CA 0.195 53.218 53.050 -0.045 0.000 0.882 58 N CB 0.390 38.854 38.487 -0.038 0.000 1.106 58 N HN 0.236 nan 8.380 nan 0.000 0.461 59 K N 1.807 122.183 120.400 -0.039 0.000 2.270 59 K HA 0.103 4.423 4.320 -0.000 0.000 0.276 59 K C -0.579 176.006 176.600 -0.024 0.000 1.023 59 K CA -0.440 55.830 56.287 -0.028 0.000 0.955 59 K CB 0.698 33.180 32.500 -0.031 0.000 0.975 59 K HN -0.040 nan 8.250 nan 0.000 0.471 60 D N 1.914 122.309 120.400 -0.008 0.000 2.506 60 D HA -0.011 4.629 4.640 -0.000 0.000 0.234 60 D C 0.126 176.424 176.300 -0.002 0.000 1.143 60 D CA 0.507 54.509 54.000 0.003 0.000 0.871 60 D CB 0.434 41.249 40.800 0.026 0.000 1.190 60 D HN 0.252 nan 8.370 nan 0.000 0.459 61 I N 2.336 122.906 120.570 -0.001 0.000 2.428 61 I HA 0.166 4.336 4.170 -0.000 0.000 0.296 61 I C 0.324 176.446 176.117 0.008 0.000 0.985 61 I CA -0.664 60.633 61.300 -0.004 0.000 1.260 61 I CB 0.941 38.938 38.000 -0.005 0.000 1.389 61 I HN 0.069 nan 8.210 nan 0.000 0.484 62 N N 6.401 125.087 118.700 -0.022 0.000 2.511 62 N HA 0.296 5.036 4.740 -0.000 0.000 0.249 62 N C -1.143 174.318 175.510 -0.081 0.000 0.971 62 N CA -0.560 52.477 53.050 -0.021 0.000 0.938 62 N CB 2.344 40.782 38.487 -0.081 0.000 1.131 62 N HN 0.301 nan 8.380 nan 0.000 0.505 63 L N 4.230 125.480 121.223 0.046 0.000 2.255 63 L HA 0.345 4.685 4.340 -0.000 0.000 0.289 63 L C -1.242 175.743 176.870 0.191 0.000 1.046 63 L CA -0.435 54.430 54.840 0.041 0.000 0.816 63 L CB -0.073 42.006 42.059 0.033 0.000 1.197 63 L HN 0.324 nan 8.230 nan 0.000 0.427 64 Y N 6.163 126.318 120.300 -0.243 0.000 2.353 64 Y HA 0.461 5.011 4.550 -0.000 0.000 0.340 64 Y C 0.158 175.901 175.900 -0.262 0.000 0.972 64 Y CA -1.280 56.611 58.100 -0.349 0.000 1.157 64 Y CB 0.952 38.952 38.460 -0.767 0.000 1.157 64 Y HN 0.404 nan 8.280 nan 0.000 0.495 65 I N 3.951 124.512 120.570 -0.014 0.000 2.354 65 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 65 I C -0.144 175.981 176.117 0.014 0.000 0.989 65 I CA -0.558 60.743 61.300 0.002 0.000 1.188 65 I CB 1.376 39.373 38.000 -0.005 0.000 1.342 65 I HN 0.464 nan 8.210 nan 0.000 0.457 66 N N 4.133 122.866 118.700 0.055 0.000 2.710 66 N HA 0.183 4.922 4.740 -0.000 0.000 0.244 66 N C -1.541 174.011 175.510 0.070 0.000 1.321 66 N CA -0.146 52.946 53.050 0.071 0.000 0.758 66 N CB 1.239 39.796 38.487 0.116 0.000 1.284 66 N HN 0.498 nan 8.380 nan 0.000 0.530 67 S N 2.687 118.415 115.700 0.047 0.000 2.707 67 S HA 0.569 5.039 4.470 -0.000 0.000 0.303 67 S C -2.289 172.333 174.600 0.037 0.000 1.132 67 S CA -1.252 56.974 58.200 0.042 0.000 1.046 67 S CB 1.429 64.647 63.200 0.029 0.000 1.004 67 S HN 0.330 nan 8.310 nan 0.000 0.483 68 P HA 0.338 nan 4.420 nan 0.000 0.261 68 P C 0.565 177.895 177.300 0.051 0.000 1.268 68 P CA 0.234 63.366 63.100 0.054 0.000 0.833 68 P CB 0.286 32.023 31.700 0.063 0.000 1.231 69 G N -1.961 106.864 108.800 0.041 0.000 2.428 69 G HA2 0.529 4.489 3.960 -0.000 0.000 0.304 69 G HA3 0.529 4.489 3.960 -0.000 0.000 0.304 69 G C -0.907 174.016 174.900 0.038 0.000 1.303 69 G CA -0.002 45.127 45.100 0.047 0.000 0.825 69 G HN 0.298 nan 8.290 nan 0.000 0.484 70 G N -1.925 106.904 108.800 0.048 0.000 2.423 70 G HA2 0.541 4.501 3.960 -0.000 0.000 0.684 70 G HA3 0.541 4.501 3.960 -0.000 0.000 0.684 70 G C -0.182 174.741 174.900 0.039 0.000 1.309 70 G CA 0.411 45.535 45.100 0.040 0.000 0.950 70 G HN 2.255 nan 8.290 nan 0.000 0.587 71 A N -0.511 122.330 122.820 0.035 0.000 2.328 71 A HA 0.698 5.018 4.320 -0.000 0.000 0.284 71 A C 1.562 179.155 177.584 0.015 0.000 1.160 71 A CA 0.430 52.488 52.037 0.035 0.000 0.818 71 A CB 1.284 20.305 19.000 0.037 0.000 1.087 71 A HN 1.779 nan 8.150 nan 0.000 0.504 72 V N 2.685 122.602 119.914 0.006 0.000 2.392 72 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 72 V C 2.861 178.951 176.094 -0.006 0.000 1.059 72 V CA 2.857 65.145 62.300 -0.020 0.000 1.051 72 V CB -1.289 30.512 31.823 -0.036 0.000 0.658 72 V HN 1.105 nan 8.190 nan 0.000 0.455 73 T N -2.398 112.161 114.554 0.010 0.000 2.720 73 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 73 T C 1.950 176.662 174.700 0.020 0.000 1.037 73 T CA 1.862 63.971 62.100 0.015 0.000 1.144 73 T CB -0.552 68.331 68.868 0.025 0.000 0.864 73 T HN 0.447 nan 8.240 nan 0.000 0.444 74 S N 2.070 117.784 115.700 0.023 0.000 2.368 74 S HA 0.323 4.793 4.470 -0.000 0.000 0.224 74 S C 1.656 176.272 174.600 0.027 0.000 1.029 74 S CA 0.478 58.694 58.200 0.026 0.000 0.988 74 S CB -0.727 62.491 63.200 0.029 0.000 0.838 74 S HN 0.920 nan 8.310 nan 0.000 0.462 78 I N -0.165 120.441 120.570 0.060 0.000 2.127 78 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 78 I C 2.420 178.574 176.117 0.062 0.000 1.075 78 I CA 2.435 63.767 61.300 0.052 0.000 1.334 78 I CB -0.578 37.451 38.000 0.048 0.000 1.040 78 I HN 0.608 nan 8.210 nan 0.000 0.405 79 Y N 2.212 122.508 120.300 -0.007 0.000 2.114 79 Y HA -0.353 4.197 4.550 0.000 0.000 0.282 79 Y C 2.206 178.118 175.900 0.020 0.000 1.165 79 Y CA 2.091 60.185 58.100 -0.011 0.000 1.148 79 Y CB -0.355 38.090 38.460 -0.025 0.000 0.972 79 Y HN 0.186 nan 8.280 nan 0.000 0.504 80 D N -0.321 120.119 120.400 0.067 0.000 2.144 80 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 80 D C 1.071 177.356 176.300 -0.026 0.000 0.978 80 D CA 1.288 55.285 54.000 -0.004 0.000 0.833 80 D CB -0.534 40.306 40.800 0.068 0.000 0.961 80 D HN 0.298 nan 8.370 nan 0.000 0.470 84 F N 3.964 123.858 119.950 -0.092 0.000 2.128 84 F HA 0.041 4.568 4.527 -0.000 0.000 0.295 84 F C 1.225 177.000 175.800 -0.041 0.000 1.100 84 F CA 0.991 58.961 58.000 -0.051 0.000 1.260 84 F CB 0.156 39.133 39.000 -0.038 0.000 1.009 84 F HN -0.114 nan 8.300 nan 0.000 0.476 85 V N 0.248 120.087 119.914 -0.124 0.000 2.999 85 V HA 0.030 4.150 4.120 -0.000 0.000 0.307 85 V C 1.483 177.460 176.094 -0.196 0.000 1.084 85 V CA -0.482 61.681 62.300 -0.228 0.000 1.155 85 V CB 0.846 32.623 31.823 -0.077 0.000 0.975 85 V HN 0.429 nan 8.190 nan 0.000 0.490 86 K N 2.386 122.666 120.400 -0.200 0.000 2.025 86 K HA 0.069 4.388 4.320 -0.000 0.000 0.207 86 K C -1.320 175.226 176.600 -0.091 0.000 1.049 86 K CA 0.654 56.855 56.287 -0.143 0.000 0.933 86 K CB -1.064 31.355 32.500 -0.135 0.000 0.714 86 K HN 0.736 nan 8.250 nan 0.000 0.438 87 P HA 0.007 nan 4.420 nan 0.000 0.268 87 P C -1.144 176.134 177.300 -0.037 0.000 1.204 87 P CA 0.047 63.116 63.100 -0.051 0.000 0.768 87 P CB 0.439 32.110 31.700 -0.048 0.000 0.842 88 D N 1.276 121.663 120.400 -0.022 0.000 2.533 88 D HA 0.015 4.655 4.640 -0.000 0.000 0.236 88 D C -0.172 176.128 176.300 -0.000 0.000 1.137 88 D CA 0.549 54.546 54.000 -0.006 0.000 0.867 88 D CB 0.186 40.991 40.800 0.009 0.000 1.170 88 D HN -0.035 nan 8.370 nan 0.000 0.474 89 V N 4.352 124.265 119.914 -0.001 0.000 2.304 89 V HA 0.185 4.305 4.120 -0.000 0.000 0.269 89 V C 0.751 176.861 176.094 0.027 0.000 1.036 89 V CA -0.718 61.586 62.300 0.007 0.000 0.840 89 V CB 0.700 32.516 31.823 -0.011 0.000 1.036 89 V HN 0.370 nan 8.190 nan 0.000 0.466 90 R N 3.500 124.035 120.500 0.059 0.000 2.537 90 R HA 0.362 4.702 4.340 -0.000 0.000 0.280 90 R C 0.169 176.533 176.300 0.107 0.000 1.058 90 R CA 0.076 56.237 56.100 0.102 0.000 1.057 90 R CB 0.723 31.128 30.300 0.174 0.000 0.973 90 R HN 0.819 nan 8.270 nan 0.000 0.438 91 T N 2.499 117.099 114.554 0.076 0.000 2.829 91 T HA 0.513 4.863 4.350 -0.000 0.000 0.280 91 T C -0.860 173.874 174.700 0.057 0.000 0.999 91 T CA -1.001 61.137 62.100 0.062 0.000 0.983 91 T CB 1.591 70.457 68.868 -0.003 0.000 0.968 91 T HN 0.377 nan 8.240 nan 0.000 0.446 92 L N 2.934 124.184 121.223 0.046 0.000 2.409 92 L HA 0.667 5.006 4.340 -0.000 0.000 0.272 92 L C -0.643 176.143 176.870 -0.139 0.000 0.980 92 L CA -0.857 53.931 54.840 -0.086 0.000 0.826 92 L CB 1.604 43.526 42.059 -0.228 0.000 1.268 92 L HN 1.088 nan 8.230 nan 0.000 0.407 93 C N 6.586 125.811 119.300 -0.124 0.000 2.256 93 C HA 0.371 4.831 4.460 -0.000 0.000 0.333 93 C C 1.904 176.832 174.990 -0.103 0.000 1.183 93 C CA -0.599 58.364 59.018 -0.092 0.000 1.692 93 C CB -1.517 26.185 27.740 -0.063 0.000 2.274 93 C HN 0.899 nan 8.230 nan 0.000 0.509 94 I N 3.928 124.434 120.570 -0.106 0.000 2.353 94 I HA 0.235 4.405 4.170 -0.000 0.000 0.248 94 I C 1.511 177.631 176.117 0.006 0.000 1.119 94 I CA 1.982 63.243 61.300 -0.065 0.000 1.417 94 I CB -0.406 37.562 38.000 -0.053 0.000 1.078 94 I HN 0.662 nan 8.210 nan 0.000 0.421 95 G N -0.141 108.673 108.800 0.023 0.000 2.553 95 G HA2 0.331 4.291 3.960 -0.000 0.000 0.190 95 G HA3 0.331 4.291 3.960 -0.000 0.000 0.190 95 G C 0.043 174.970 174.900 0.045 0.000 1.217 95 G CA -0.142 44.986 45.100 0.047 0.000 0.654 95 G HN 0.336 nan 8.290 nan 0.000 0.727 96 Q N -0.233 119.594 119.800 0.045 0.000 2.365 96 Q HA 0.710 5.050 4.340 -0.000 0.000 0.269 96 Q C -1.250 174.765 176.000 0.025 0.000 1.061 96 Q CA -0.701 55.130 55.803 0.047 0.000 0.816 96 Q CB 2.712 31.487 28.738 0.061 0.000 1.325 96 Q HN 0.431 nan 8.270 nan 0.000 0.446 97 A N 1.329 124.155 122.820 0.010 0.000 2.745 97 A HA 0.724 5.044 4.320 -0.000 0.000 0.301 97 A C -0.559 176.999 177.584 -0.044 0.000 1.188 97 A CA -0.358 51.669 52.037 -0.018 0.000 0.746 97 A CB 0.394 19.374 19.000 -0.033 0.000 1.207 97 A HN 0.749 nan 8.150 nan 0.000 0.432 98 A N 0.904 123.700 122.820 -0.040 0.000 2.260 98 A HA 0.600 4.920 4.320 -0.000 0.000 0.278 98 A C 1.836 179.328 177.584 -0.153 0.000 1.269 98 A CA 0.594 52.579 52.037 -0.086 0.000 0.824 98 A CB -0.268 18.715 19.000 -0.028 0.000 1.238 98 A HN 1.234 nan 8.150 nan 0.000 0.507 99 S N -1.151 114.384 115.700 -0.275 0.000 2.369 99 S HA -0.214 4.255 4.470 -0.000 0.000 0.225 99 S C 2.092 176.546 174.600 -0.244 0.000 1.043 99 S CA 2.386 60.335 58.200 -0.418 0.000 1.074 99 S CB -0.728 61.864 63.200 -1.014 0.000 0.962 99 S HN 1.177 nan 8.310 nan 0.000 0.433 100 A N 0.574 123.294 122.820 -0.166 0.000 1.902 100 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 100 A C 2.355 179.898 177.584 -0.067 0.000 1.181 100 A CA 1.868 53.849 52.037 -0.094 0.000 0.623 100 A CB -1.541 17.432 19.000 -0.045 0.000 0.818 100 A HN 0.642 nan 8.150 nan 0.000 0.443 101 G N -0.587 108.178 108.800 -0.059 0.000 2.422 101 G HA2 0.031 3.991 3.960 -0.000 0.000 0.218 101 G HA3 0.031 3.991 3.960 -0.000 0.000 0.218 101 G C 1.696 176.564 174.900 -0.054 0.000 1.146 101 G CA 1.317 46.393 45.100 -0.039 0.000 0.769 101 G HN 0.785 nan 8.290 nan 0.000 0.547 102 A N 0.468 123.237 122.820 -0.084 0.000 1.969 102 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 102 A C 2.321 179.852 177.584 -0.088 0.000 1.169 102 A CA 1.591 53.574 52.037 -0.091 0.000 0.635 102 A CB -0.370 18.556 19.000 -0.123 0.000 0.810 102 A HN 0.479 nan 8.150 nan 0.000 0.445 103 L N -0.148 121.016 121.223 -0.098 0.000 2.012 103 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 103 L C 2.202 179.041 176.870 -0.052 0.000 1.073 103 L CA 1.905 56.684 54.840 -0.101 0.000 0.748 103 L CB -0.461 41.526 42.059 -0.120 0.000 0.891 103 L HN 0.396 nan 8.230 nan 0.000 0.431 104 L N -1.449 119.764 121.223 -0.016 0.000 2.109 104 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 104 L C 2.473 179.331 176.870 -0.020 0.000 1.086 104 L CA 0.753 55.604 54.840 0.019 0.000 0.760 104 L CB -0.757 41.314 42.059 0.020 0.000 0.910 104 L HN 0.348 nan 8.230 nan 0.000 0.437 105 L N 0.761 121.961 121.223 -0.038 0.000 1.990 105 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 105 L C 2.625 179.454 176.870 -0.069 0.000 1.072 105 L CA 2.216 57.025 54.840 -0.052 0.000 0.755 105 L CB -0.728 41.297 42.059 -0.056 0.000 0.889 105 L HN 0.163 nan 8.230 nan 0.000 0.432 106 A N -0.968 121.808 122.820 -0.074 0.000 2.067 106 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 106 A C 2.114 179.579 177.584 -0.198 0.000 1.158 106 A CA 1.240 53.232 52.037 -0.075 0.000 0.661 106 A CB -1.290 17.687 19.000 -0.039 0.000 0.801 106 A HN 0.565 nan 8.150 nan 0.000 0.452 107 G N -0.584 108.066 108.800 -0.249 0.000 2.985 107 G HA2 0.387 4.347 3.960 -0.000 0.000 0.209 107 G HA3 0.387 4.347 3.960 -0.000 0.000 0.209 107 G C 0.762 175.543 174.900 -0.200 0.000 1.165 107 G CA 0.500 45.337 45.100 -0.439 0.000 0.776 107 G HN 0.698 nan 8.290 nan 0.000 0.541 108 G N -0.145 108.599 108.800 -0.094 0.000 2.651 108 G HA2 0.494 4.454 3.960 -0.000 0.000 0.260 108 G HA3 0.494 4.454 3.960 -0.000 0.000 0.260 108 G C 0.470 175.379 174.900 0.015 0.000 1.216 108 G CA 0.127 45.206 45.100 -0.036 0.000 0.913 108 G HN 0.514 nan 8.290 nan 0.000 0.535 109 A N -0.030 122.800 122.820 0.017 0.000 2.498 109 A HA 0.323 4.643 4.320 -0.000 0.000 0.239 109 A C 0.749 178.353 177.584 0.032 0.000 1.068 109 A CA -0.006 52.052 52.037 0.035 0.000 0.766 109 A CB 0.081 19.096 19.000 0.025 0.000 1.003 109 A HN 0.622 nan 8.150 nan 0.000 0.497 110 K N 0.853 121.280 120.400 0.044 0.000 2.511 110 K HA 0.262 4.582 4.320 -0.000 0.000 0.280 110 K C 1.269 177.877 176.600 0.013 0.000 1.008 110 K CA 1.163 57.468 56.287 0.031 0.000 1.050 110 K CB 0.064 32.579 32.500 0.025 0.000 0.889 110 K HN 1.448 nan 8.250 nan 0.000 0.484 111 G N 2.773 111.569 108.800 -0.008 0.000 2.184 111 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 111 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 111 G C 0.258 175.145 174.900 -0.022 0.000 0.975 111 G CA 0.414 45.512 45.100 -0.004 0.000 0.642 111 G HN 0.636 nan 8.290 nan 0.000 0.536 112 K N -0.019 120.336 120.400 -0.074 0.000 2.758 112 K HA 0.270 4.590 4.320 -0.000 0.000 0.208 112 K C 0.414 176.832 176.600 -0.304 0.000 1.091 112 K CA -0.342 55.910 56.287 -0.059 0.000 1.059 112 K CB 0.735 33.278 32.500 0.073 0.000 0.801 112 K HN 0.311 nan 8.250 nan 0.000 0.470 113 R N 0.949 121.078 120.500 -0.618 0.000 2.437 113 R HA 0.425 4.765 4.340 -0.000 0.000 0.310 113 R C -0.444 175.354 176.300 -0.836 0.000 0.955 113 R CA -0.640 55.158 56.100 -0.504 0.000 0.851 113 R CB 1.350 31.510 30.300 -0.233 0.000 1.161 113 R HN 0.134 nan 8.270 nan 0.000 0.446 114 H N 0.200 119.135 119.070 -0.225 0.000 2.960 114 H HA 0.588 5.144 4.556 -0.000 0.000 0.338 114 H C -0.525 174.590 175.328 -0.355 0.000 1.261 114 H CA -0.922 54.869 56.048 -0.428 0.000 1.136 114 H CB 2.067 31.256 29.762 -0.954 0.000 1.875 114 H HN 0.810 nan 8.280 nan 0.000 0.550 115 C N -0.012 119.142 119.300 -0.242 0.000 3.332 115 C HA 0.735 5.195 4.460 -0.000 0.000 0.329 115 C C -0.934 173.959 174.990 -0.162 0.000 1.434 115 C CA -0.899 58.014 59.018 -0.176 0.000 1.314 115 C CB 0.580 28.257 27.740 -0.105 0.000 1.664 115 C HN 0.670 nan 8.230 nan 0.000 0.457 116 L N 0.908 122.081 121.223 -0.083 0.000 2.400 116 L HA 0.473 4.813 4.340 -0.000 0.000 0.264 116 L C -1.527 175.309 176.870 -0.056 0.000 1.061 116 L CA -1.844 52.978 54.840 -0.031 0.000 0.799 116 L CB 1.683 43.747 42.059 0.007 0.000 1.240 116 L HN 0.466 nan 8.230 nan 0.000 0.461 117 P HA -0.079 nan 4.420 nan 0.000 0.221 117 P C 0.400 177.465 177.300 -0.390 0.000 1.150 117 P CA 1.349 64.300 63.100 -0.249 0.000 0.800 117 P CB 0.146 31.651 31.700 -0.325 0.000 0.787 118 H N -2.208 116.866 119.070 0.006 0.000 2.505 118 H HA 0.299 4.855 4.556 -0.000 0.000 0.286 118 H C 0.356 175.687 175.328 0.006 0.000 1.072 118 H CA -0.267 55.784 56.048 0.004 0.000 1.141 118 H CB -0.198 29.567 29.762 0.006 0.000 1.550 118 H HN -0.052 nan 8.280 nan 0.000 0.547 119 S N 0.497 116.230 115.700 0.055 0.000 2.573 119 S HA 0.112 4.582 4.470 -0.000 0.000 0.277 119 S C 0.515 175.144 174.600 0.048 0.000 1.346 119 S CA -0.173 58.051 58.200 0.040 0.000 1.034 119 S CB 0.904 64.102 63.200 -0.002 0.000 0.879 119 S HN 0.404 nan 8.310 nan 0.000 0.528 120 S N 1.761 117.497 115.700 0.061 0.000 2.552 120 S HA 0.626 5.096 4.470 -0.000 0.000 0.314 120 S C -0.538 174.108 174.600 0.077 0.000 1.099 120 S CA -0.669 57.587 58.200 0.095 0.000 1.070 120 S CB 0.394 63.677 63.200 0.138 0.000 0.998 120 S HN 0.415 nan 8.310 nan 0.000 0.474 124 H N 1.593 120.602 119.070 -0.102 0.000 3.003 124 H HA 0.484 5.041 4.556 0.001 0.000 0.327 124 H C -1.474 173.816 175.328 -0.063 0.000 1.353 124 H CA -0.704 55.297 56.048 -0.078 0.000 1.142 124 H CB 0.711 30.427 29.762 -0.077 0.000 1.864 124 H HN 0.849 nan 8.280 nan 0.000 0.529 125 Q N 0.967 120.894 119.800 0.212 0.000 2.524 125 Q HA 0.404 4.744 4.340 -0.000 0.000 0.246 125 Q C -0.000 176.127 176.000 0.211 0.000 1.063 125 Q CA -0.515 55.366 55.803 0.130 0.000 0.945 125 Q CB 0.871 29.644 28.738 0.060 0.000 1.292 125 Q HN 0.682 nan 8.270 nan 0.000 0.518 126 V N 0.006 119.977 119.914 0.096 0.000 2.763 126 V HA 0.212 4.332 4.120 -0.000 0.000 0.306 126 V C -0.102 176.040 176.094 0.080 0.000 1.059 126 V CA -0.417 61.937 62.300 0.089 0.000 1.138 126 V CB -0.223 31.624 31.823 0.040 0.000 0.940 126 V HN 0.651 nan 8.190 nan 0.000 0.489 127 L N 4.709 125.981 121.223 0.082 0.000 2.343 127 L HA 0.913 5.253 4.340 -0.000 0.000 0.275 127 L C 0.773 177.668 176.870 0.042 0.000 1.056 127 L CA 0.302 55.166 54.840 0.040 0.000 0.804 127 L CB 1.387 43.462 42.059 0.026 0.000 1.203 127 L HN 1.032 nan 8.230 nan 0.000 0.440 128 G N 0.152 108.973 108.800 0.036 0.000 2.870 128 G HA2 0.811 4.771 3.960 -0.000 0.000 0.299 128 G HA3 0.811 4.771 3.960 -0.000 0.000 0.299 128 G C -1.147 173.781 174.900 0.047 0.000 1.324 128 G CA -0.409 44.720 45.100 0.049 0.000 0.808 128 G HN 0.883 nan 8.290 nan 0.000 0.535 129 G N -1.895 106.946 108.800 0.068 0.000 2.380 129 G HA2 0.562 4.522 3.960 -0.000 0.000 0.305 129 G HA3 0.562 4.522 3.960 -0.000 0.000 0.305 129 G C -2.210 172.751 174.900 0.103 0.000 1.672 129 G CA -0.372 44.765 45.100 0.062 0.000 0.904 129 G HN 1.319 nan 8.290 nan 0.000 0.686 130 Y N 0.597 120.858 120.300 -0.065 0.000 2.597 130 Y HA 0.797 5.346 4.550 -0.000 0.000 0.340 130 Y C -0.857 174.986 175.900 -0.094 0.000 1.097 130 Y CA -0.814 57.205 58.100 -0.135 0.000 1.037 130 Y CB 2.494 40.821 38.460 -0.222 0.000 1.305 130 Y HN 0.754 nan 8.280 nan 0.000 0.463 131 Q N 2.753 122.024 119.800 -0.882 0.000 2.315 131 Q HA 0.671 5.011 4.340 -0.000 0.000 0.273 131 Q C -0.845 174.763 176.000 -0.652 0.000 1.053 131 Q CA -0.096 55.412 55.803 -0.492 0.000 0.817 131 Q CB 2.276 30.813 28.738 -0.335 0.000 1.326 131 Q HN 1.167 nan 8.270 nan 0.000 0.423 132 G N 1.812 110.526 108.800 -0.144 0.000 2.334 132 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.249 132 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.249 132 G C -1.462 173.520 174.900 0.135 0.000 1.327 132 G CA -0.957 44.152 45.100 0.015 0.000 0.979 132 G HN 0.550 nan 8.290 nan 0.000 0.471 133 Q N 0.412 120.307 119.800 0.159 0.000 2.364 133 Q HA 0.370 4.710 4.340 -0.000 0.000 0.267 133 Q C 1.746 177.816 176.000 0.117 0.000 0.999 133 Q CA 0.309 56.178 55.803 0.111 0.000 0.886 133 Q CB 1.149 29.940 28.738 0.088 0.000 1.243 133 Q HN 0.994 nan 8.270 nan 0.000 0.415 134 G N 2.141 110.986 108.800 0.075 0.000 2.624 134 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.221 134 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.221 134 G C 1.238 176.165 174.900 0.045 0.000 1.169 134 G CA 1.686 46.820 45.100 0.057 0.000 0.771 134 G HN 0.645 nan 8.290 nan 0.000 0.598 135 T N 0.986 115.562 114.554 0.037 0.000 2.665 135 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 135 T C 2.028 176.732 174.700 0.006 0.000 1.035 135 T CA 1.684 63.795 62.100 0.018 0.000 1.151 135 T CB -0.370 68.508 68.868 0.018 0.000 0.862 135 T HN 0.279 nan 8.240 nan 0.000 0.438 136 D N 0.692 121.111 120.400 0.031 0.000 2.144 136 D HA 0.015 4.655 4.640 -0.000 0.000 0.200 136 D C 2.095 178.314 176.300 -0.136 0.000 0.978 136 D CA 0.664 54.654 54.000 -0.017 0.000 0.833 136 D CB -0.371 40.488 40.800 0.098 0.000 0.961 136 D HN 0.373 nan 8.370 nan 0.000 0.470 137 I N 1.104 121.672 120.570 -0.004 0.000 2.226 137 I HA -0.271 3.898 4.170 -0.000 0.000 0.245 137 I C 2.406 178.518 176.117 -0.008 0.000 1.100 137 I CA 0.947 62.263 61.300 0.027 0.000 1.374 137 I CB -0.081 37.991 38.000 0.120 0.000 1.057 137 I HN -0.074 nan 8.210 nan 0.000 0.413 138 Q N 0.361 120.155 119.800 -0.010 0.000 2.084 138 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 138 Q C 2.339 178.306 176.000 -0.054 0.000 0.978 138 Q CA 1.639 57.431 55.803 -0.020 0.000 0.844 138 Q CB -0.414 28.315 28.738 -0.015 0.000 0.898 138 Q HN 0.553 nan 8.270 nan 0.000 0.426 139 I N 0.283 120.798 120.570 -0.092 0.000 2.179 139 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 139 I C 2.321 178.296 176.117 -0.236 0.000 1.088 139 I CA 1.208 62.407 61.300 -0.169 0.000 1.357 139 I CB -0.267 37.599 38.000 -0.224 0.000 1.051 139 I HN 0.297 nan 8.210 nan 0.000 0.409 140 H N -0.018 118.902 119.070 -0.251 0.000 2.470 140 H HA 0.047 4.603 4.556 0.000 0.000 0.289 140 H C 2.296 177.561 175.328 -0.105 0.000 1.033 140 H CA 1.141 57.058 56.048 -0.219 0.000 1.331 140 H CB 0.113 29.643 29.762 -0.386 0.000 1.414 140 H HN 0.359 nan 8.280 nan 0.000 0.545 141 A N 1.655 124.486 122.820 0.019 0.000 1.902 141 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 141 A C 2.327 179.907 177.584 -0.007 0.000 1.181 141 A CA 1.341 53.389 52.037 0.017 0.000 0.623 141 A CB -0.229 18.780 19.000 0.015 0.000 0.818 141 A HN 0.284 nan 8.150 nan 0.000 0.443 142 K N -0.980 119.400 120.400 -0.034 0.000 2.057 142 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 142 K C 2.344 178.918 176.600 -0.044 0.000 1.049 142 K CA 1.571 57.834 56.287 -0.040 0.000 0.931 142 K CB -0.125 32.343 32.500 -0.054 0.000 0.714 142 K HN 0.476 nan 8.250 nan 0.000 0.440 143 Q N 0.786 120.547 119.800 -0.065 0.000 2.170 143 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 143 Q C 1.700 177.688 176.000 -0.021 0.000 0.976 143 Q CA 1.884 57.652 55.803 -0.059 0.000 0.858 143 Q CB -0.284 28.395 28.738 -0.099 0.000 0.907 143 Q HN 0.164 nan 8.270 nan 0.000 0.433 144 T N 0.034 114.588 114.554 -0.000 0.000 2.857 144 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 144 T C 1.483 176.185 174.700 0.004 0.000 1.048 144 T CA 1.275 63.385 62.100 0.016 0.000 1.139 144 T CB -0.213 68.676 68.868 0.035 0.000 0.874 144 T HN 0.321 nan 8.240 nan 0.000 0.455 145 Q N 1.636 121.435 119.800 -0.003 0.000 2.124 145 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 145 Q C 2.216 178.209 176.000 -0.012 0.000 0.977 145 Q CA 1.639 57.438 55.803 -0.007 0.000 0.850 145 Q CB -0.250 28.482 28.738 -0.010 0.000 0.901 145 Q HN 0.562 nan 8.270 nan 0.000 0.429 146 R N -1.021 119.469 120.500 -0.017 0.000 2.073 146 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 146 R C 1.904 178.193 176.300 -0.019 0.000 1.120 146 R CA 1.449 57.537 56.100 -0.020 0.000 0.967 146 R CB -0.367 29.918 30.300 -0.025 0.000 0.862 146 R HN 0.204 nan 8.270 nan 0.000 0.436 147 V N 0.836 120.741 119.914 -0.015 0.000 2.407 147 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 147 V C 2.448 178.530 176.094 -0.020 0.000 1.055 147 V CA 2.029 64.320 62.300 -0.016 0.000 1.049 147 V CB -0.415 31.405 31.823 -0.005 0.000 0.662 147 V HN 0.497 nan 8.190 nan 0.000 0.455 148 S N -0.275 115.417 115.700 -0.012 0.000 2.368 148 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 148 S C 1.762 176.349 174.600 -0.022 0.000 1.030 148 S CA 1.877 60.070 58.200 -0.012 0.000 0.999 148 S CB -0.397 62.801 63.200 -0.003 0.000 0.844 148 S HN 0.662 nan 8.310 nan 0.000 0.459 149 D N 0.948 121.335 120.400 -0.021 0.000 2.117 149 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 149 D C 2.231 178.512 176.300 -0.032 0.000 0.982 149 D CA 0.973 54.959 54.000 -0.024 0.000 0.828 149 D CB -0.516 40.272 40.800 -0.020 0.000 0.967 149 D HN 0.563 nan 8.370 nan 0.000 0.464 150 Q N -0.069 119.709 119.800 -0.035 0.000 2.096 150 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 150 Q C 2.258 178.212 176.000 -0.077 0.000 0.982 150 Q CA 0.738 56.511 55.803 -0.049 0.000 0.850 150 Q CB -0.156 28.554 28.738 -0.047 0.000 0.901 150 Q HN 0.193 nan 8.270 nan 0.000 0.422 151 L N 1.266 122.444 121.223 -0.075 0.000 2.017 151 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 151 L C 1.600 178.424 176.870 -0.077 0.000 1.073 151 L CA 1.753 56.535 54.840 -0.095 0.000 0.745 151 L CB -0.513 41.499 42.059 -0.078 0.000 0.894 151 L HN 0.140 nan 8.230 nan 0.000 0.432 152 N N -0.294 118.376 118.700 -0.051 0.000 2.084 152 N HA -0.234 4.506 4.740 -0.000 0.000 0.190 152 N C 1.778 177.270 175.510 -0.030 0.000 1.030 152 N CA 1.515 54.543 53.050 -0.036 0.000 0.849 152 N CB -0.612 37.858 38.487 -0.028 0.000 1.012 152 N HN 0.561 nan 8.380 nan 0.000 0.423 153 Q N 1.174 120.954 119.800 -0.034 0.000 2.061 153 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 153 Q C 2.064 178.053 176.000 -0.018 0.000 0.984 153 Q CA 1.148 56.937 55.803 -0.025 0.000 0.846 153 Q CB -0.308 28.416 28.738 -0.023 0.000 0.902 153 Q HN 0.416 nan 8.270 nan 0.000 0.421 154 I N 0.664 121.204 120.570 -0.050 0.000 2.179 154 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 154 I C 2.516 178.670 176.117 0.062 0.000 1.088 154 I CA 0.852 62.124 61.300 -0.046 0.000 1.357 154 I CB -0.249 37.565 38.000 -0.309 0.000 1.051 154 I HN 0.192 nan 8.210 nan 0.000 0.409 155 L N 0.338 121.563 121.223 0.003 0.000 2.083 155 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 155 L C 2.828 179.749 176.870 0.085 0.000 1.083 155 L CA 1.196 56.067 54.840 0.052 0.000 0.752 155 L CB -0.624 41.449 42.059 0.022 0.000 0.899 155 L HN 0.256 nan 8.230 nan 0.000 0.433 156 A N 0.264 123.107 122.820 0.039 0.000 1.877 156 A HA -0.268 4.051 4.320 -0.000 0.000 0.216 156 A C 2.382 179.970 177.584 0.006 0.000 1.186 156 A CA 2.020 54.064 52.037 0.011 0.000 0.620 156 A CB -0.466 18.526 19.000 -0.012 0.000 0.822 156 A HN 0.350 nan 8.150 nan 0.000 0.443 157 K N -1.134 119.267 120.400 0.002 0.000 2.032 157 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 157 K C 1.808 178.325 176.600 -0.139 0.000 1.048 157 K CA 1.791 58.031 56.287 -0.079 0.000 0.927 157 K CB -0.340 32.094 32.500 -0.109 0.000 0.712 157 K HN 0.696 nan 8.250 nan 0.000 0.441 158 H N -0.970 118.119 119.070 0.032 0.000 2.544 158 H HA 0.004 4.560 4.556 -0.000 0.000 0.269 158 H C 1.771 177.115 175.328 0.025 0.000 0.970 158 H CA 1.586 57.657 56.048 0.039 0.000 1.219 158 H CB 0.546 30.347 29.762 0.065 0.000 1.421 158 H HN 0.497 nan 8.280 nan 0.000 0.555 159 T N -3.939 110.685 114.554 0.116 0.000 3.014 159 T HA 0.258 4.608 4.350 -0.000 0.000 0.250 159 T C 1.824 176.517 174.700 -0.012 0.000 1.060 159 T CA 0.741 62.881 62.100 0.067 0.000 1.040 159 T CB 0.532 69.458 68.868 0.096 0.000 0.971 159 T HN 0.390 nan 8.240 nan 0.000 0.497 160 G N 1.831 110.617 108.800 -0.024 0.000 2.205 160 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.261 160 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.261 160 G C 0.174 175.029 174.900 -0.075 0.000 0.980 160 G CA 0.166 45.236 45.100 -0.049 0.000 0.632 160 G HN 0.628 nan 8.290 nan 0.000 0.533 161 K N 1.183 121.521 120.400 -0.103 0.000 2.276 161 K HA 0.206 4.526 4.320 -0.000 0.000 0.259 161 K C 0.076 176.626 176.600 -0.083 0.000 1.001 161 K CA -0.278 55.927 56.287 -0.137 0.000 0.927 161 K CB 0.395 32.761 32.500 -0.223 0.000 0.969 161 K HN 0.227 nan 8.250 nan 0.000 0.490 162 D N 1.634 121.987 120.400 -0.079 0.000 2.399 162 D HA -0.003 4.637 4.640 -0.000 0.000 0.241 162 D C 1.666 177.938 176.300 -0.046 0.000 1.133 162 D CA 0.075 54.043 54.000 -0.054 0.000 0.890 162 D CB 0.769 41.540 40.800 -0.049 0.000 1.201 162 D HN 0.370 nan 8.370 nan 0.000 0.432 163 I N 1.431 121.980 120.570 -0.034 0.000 2.151 163 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 163 I C 1.833 177.933 176.117 -0.028 0.000 1.080 163 I CA 1.455 62.739 61.300 -0.028 0.000 1.339 163 I CB -0.071 37.914 38.000 -0.024 0.000 1.039 163 I HN 0.348 nan 8.210 nan 0.000 0.409 164 E N 0.177 120.360 120.200 -0.028 0.000 2.209 164 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 164 E C 2.135 178.716 176.600 -0.032 0.000 0.993 164 E CA 0.880 57.264 56.400 -0.027 0.000 0.819 164 E CB -0.256 29.430 29.700 -0.023 0.000 0.745 164 E HN 0.361 nan 8.360 nan 0.000 0.477 165 R N 0.221 120.696 120.500 -0.041 0.000 2.100 165 R HA -0.011 4.329 4.340 -0.000 0.000 0.220 165 R C 1.900 178.172 176.300 -0.046 0.000 1.091 165 R CA 0.616 56.687 56.100 -0.049 0.000 0.986 165 R CB 0.081 30.338 30.300 -0.072 0.000 0.888 165 R HN 0.085 nan 8.270 nan 0.000 0.444 166 V N 1.257 121.152 119.914 -0.032 0.000 2.295 166 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 166 V C 2.264 178.333 176.094 -0.042 0.000 1.049 166 V CA 2.129 64.425 62.300 -0.007 0.000 1.024 166 V CB -0.536 31.294 31.823 0.011 0.000 0.648 166 V HN 0.454 nan 8.190 nan 0.000 0.447 167 E N 0.383 120.562 120.200 -0.035 0.000 2.058 167 E HA -0.304 4.046 4.350 -0.000 0.000 0.194 167 E C 2.384 178.960 176.600 -0.039 0.000 0.997 167 E CA 1.686 58.066 56.400 -0.033 0.000 0.801 167 E CB -0.150 29.536 29.700 -0.024 0.000 0.746 167 E HN 0.501 nan 8.360 nan 0.000 0.450 168 K N 0.207 120.582 120.400 -0.042 0.000 2.097 168 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 168 K C 1.350 177.907 176.600 -0.072 0.000 1.049 168 K CA 1.699 57.963 56.287 -0.039 0.000 0.933 168 K CB 0.028 32.511 32.500 -0.027 0.000 0.717 168 K HN 0.133 nan 8.250 nan 0.000 0.442 169 D N -0.108 120.204 120.400 -0.147 0.000 2.234 169 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 169 D C 1.556 177.674 176.300 -0.303 0.000 0.962 169 D CA 1.402 55.191 54.000 -0.353 0.000 0.855 169 D CB 0.035 40.433 40.800 -0.670 0.000 0.951 169 D HN 0.411 nan 8.370 nan 0.000 0.500 170 T N -1.743 112.712 114.554 -0.165 0.000 3.129 170 T HA -0.004 4.346 4.350 -0.000 0.000 0.251 170 T C 1.404 176.103 174.700 -0.001 0.000 1.117 170 T CA -0.106 61.951 62.100 -0.071 0.000 1.034 170 T CB -0.015 68.819 68.868 -0.056 0.000 0.968 170 T HN 0.020 nan 8.240 nan 0.000 0.526 171 N N 1.420 120.114 118.700 -0.010 0.000 2.104 171 N HA -0.112 4.628 4.740 -0.000 0.000 0.190 171 N C 0.637 176.160 175.510 0.023 0.000 1.024 171 N CA 0.896 53.951 53.050 0.009 0.000 0.853 171 N CB 0.167 38.659 38.487 0.008 0.000 1.008 171 N HN 0.491 nan 8.380 nan 0.000 0.424 172 R N 0.158 120.685 120.500 0.045 0.000 2.912 172 R HA 0.219 4.559 4.340 -0.000 0.000 0.262 172 R C -1.182 175.169 176.300 0.085 0.000 1.057 172 R CA -0.840 55.290 56.100 0.051 0.000 0.981 172 R CB 0.943 31.279 30.300 0.060 0.000 1.201 172 R HN 0.051 nan 8.270 nan 0.000 0.484 173 D N 1.411 121.844 120.400 0.054 0.000 2.583 173 D HA -0.107 4.533 4.640 -0.000 0.000 0.232 173 D C -0.907 175.427 176.300 0.058 0.000 1.128 173 D CA 1.175 55.188 54.000 0.022 0.000 0.859 173 D CB 0.203 40.983 40.800 -0.034 0.000 1.169 173 D HN 0.302 nan 8.370 nan 0.000 0.481 174 Y N 3.335 123.516 120.300 -0.199 0.000 2.526 174 Y HA 0.291 4.841 4.550 -0.001 0.000 0.328 174 Y C -1.177 174.581 175.900 -0.236 0.000 0.995 174 Y CA -0.998 57.021 58.100 -0.135 0.000 1.304 174 Y CB 0.103 38.496 38.460 -0.112 0.000 1.096 174 Y HN 0.152 nan 8.280 nan 0.000 0.499 175 F N 5.715 125.521 119.950 -0.239 0.000 2.443 175 F HA 0.451 4.977 4.527 -0.001 0.000 0.353 175 F C -0.623 174.974 175.800 -0.340 0.000 1.101 175 F CA -0.158 57.714 58.000 -0.213 0.000 1.226 175 F CB 0.722 39.639 39.000 -0.138 0.000 1.140 175 F HN 0.264 nan 8.300 nan 0.000 0.557 176 L N 2.552 123.752 121.223 -0.039 0.000 2.381 176 L HA 0.406 4.746 4.340 -0.000 0.000 0.274 176 L C 0.194 177.064 176.870 -0.000 0.000 0.988 176 L CA -0.731 54.066 54.840 -0.071 0.000 0.824 176 L CB 1.891 43.899 42.059 -0.086 0.000 1.263 176 L HN 0.701 nan 8.230 nan 0.000 0.410 177 T N -0.271 114.278 114.554 -0.007 0.000 2.795 177 T HA 0.185 4.535 4.350 -0.000 0.000 0.314 177 T C -1.870 172.827 174.700 -0.005 0.000 1.069 177 T CA -1.108 60.991 62.100 -0.002 0.000 1.071 177 T CB 0.621 69.483 68.868 -0.010 0.000 0.988 177 T HN 0.359 nan 8.240 nan 0.000 0.543 178 P HA -0.085 nan 4.420 nan 0.000 0.215 178 P C 1.393 178.686 177.300 -0.010 0.000 1.157 178 P CA 1.135 64.221 63.100 -0.024 0.000 0.874 178 P CB 0.008 31.680 31.700 -0.046 0.000 0.790 179 E N -0.191 120.005 120.200 -0.007 0.000 2.085 179 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 179 E C 1.960 178.578 176.600 0.030 0.000 0.994 179 E CA 1.288 57.693 56.400 0.008 0.000 0.801 179 E CB -0.791 28.912 29.700 0.005 0.000 0.743 179 E HN 0.415 nan 8.360 nan 0.000 0.453 180 E N -0.076 120.144 120.200 0.033 0.000 2.153 180 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 180 E C 1.961 178.629 176.600 0.113 0.000 0.988 180 E CA 0.910 57.352 56.400 0.069 0.000 0.811 180 E CB -0.110 29.614 29.700 0.040 0.000 0.746 180 E HN 0.295 nan 8.360 nan 0.000 0.466 181 A N 0.629 123.488 122.820 0.066 0.000 1.929 181 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 181 A C 2.438 180.078 177.584 0.093 0.000 1.176 181 A CA 0.788 52.869 52.037 0.073 0.000 0.628 181 A CB -0.472 18.533 19.000 0.007 0.000 0.816 181 A HN 0.100 nan 8.150 nan 0.000 0.444 182 V N 0.360 120.305 119.914 0.052 0.000 2.255 182 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 182 V C 2.597 178.730 176.094 0.065 0.000 1.051 182 V CA 2.440 64.765 62.300 0.041 0.000 1.018 182 V CB -0.716 31.119 31.823 0.022 0.000 0.641 182 V HN 0.813 nan 8.190 nan 0.000 0.445 183 E N -0.949 119.298 120.200 0.078 0.000 2.110 183 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 183 E C 2.174 178.829 176.600 0.092 0.000 0.988 183 E CA 1.651 58.095 56.400 0.073 0.000 0.804 183 E CB -0.265 29.480 29.700 0.074 0.000 0.745 183 E HN 0.711 nan 8.360 nan 0.000 0.458 184 Y N -0.082 120.239 120.300 0.035 0.000 2.293 184 Y HA -0.059 4.491 4.550 0.000 0.000 0.291 184 Y C 1.501 177.415 175.900 0.023 0.000 1.137 184 Y CA 1.938 60.064 58.100 0.043 0.000 1.202 184 Y CB 0.200 38.705 38.460 0.074 0.000 0.990 184 Y HN 0.278 nan 8.280 nan 0.000 0.537 185 G N -0.713 108.185 108.800 0.163 0.000 2.131 185 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.223 185 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.223 185 G C 0.771 175.750 174.900 0.132 0.000 0.990 185 G CA 0.347 45.505 45.100 0.095 0.000 0.671 185 G HN 0.411 nan 8.290 nan 0.000 0.521 186 L N -0.127 121.198 121.223 0.170 0.000 2.156 186 L HA 0.330 4.670 4.340 -0.000 0.000 0.208 186 L C 1.784 178.664 176.870 0.016 0.000 1.095 186 L CA 1.539 56.437 54.840 0.096 0.000 0.770 186 L CB -0.214 41.876 42.059 0.052 0.000 0.914 186 L HN 0.658 nan 8.230 nan 0.000 0.439 187 I N -6.065 114.503 120.570 -0.003 0.000 3.264 187 I HA 0.338 4.508 4.170 -0.000 0.000 0.315 187 I C -0.376 175.694 176.117 -0.078 0.000 1.154 187 I CA -0.812 60.441 61.300 -0.078 0.000 0.962 187 I CB 1.810 39.748 38.000 -0.104 0.000 1.265 187 I HN -0.211 nan 8.210 nan 0.000 0.463 188 D N 0.863 121.169 120.400 -0.157 0.000 2.423 188 D HA 0.122 4.762 4.640 -0.000 0.000 0.212 188 D C 0.193 176.474 176.300 -0.032 0.000 1.060 188 D CA 0.859 54.803 54.000 -0.095 0.000 0.872 188 D CB 0.933 41.660 40.800 -0.122 0.000 1.012 188 D HN 0.700 nan 8.370 nan 0.000 0.503 189 S N -0.244 115.435 115.700 -0.035 0.000 2.597 189 S HA 0.405 4.875 4.470 -0.000 0.000 0.274 189 S C -1.261 173.326 174.600 -0.022 0.000 1.132 189 S CA -0.925 57.303 58.200 0.046 0.000 0.835 189 S CB 0.907 64.200 63.200 0.155 0.000 1.092 189 S HN -0.000 nan 8.310 nan 0.000 0.457 190 I N 1.754 122.310 120.570 -0.024 0.000 2.353 190 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 190 I C -0.780 175.353 176.117 0.026 0.000 0.992 190 I CA -0.643 60.616 61.300 -0.068 0.000 1.268 190 I CB 0.700 38.684 38.000 -0.028 0.000 1.387 190 I HN 0.511 nan 8.210 nan 0.000 0.478 191 F N 6.060 125.995 119.950 -0.025 0.000 2.423 191 F HA 0.284 4.811 4.527 0.000 0.000 0.356 191 F C 0.784 176.555 175.800 -0.049 0.000 1.170 191 F CA -0.914 57.048 58.000 -0.064 0.000 1.163 191 F CB -0.325 38.612 39.000 -0.104 0.000 1.318 191 F HN 0.282 nan 8.300 nan 0.000 0.569 192 K N 1.752 122.242 120.400 0.149 0.000 2.258 192 K HA 0.094 4.413 4.320 -0.000 0.000 0.264 192 K C 0.229 176.856 176.600 0.045 0.000 1.007 192 K CA -0.610 55.714 56.287 0.062 0.000 0.941 192 K CB 0.969 33.493 32.500 0.040 0.000 0.966 192 K HN 0.498 nan 8.250 nan 0.000 0.480 193 E N 1.665 121.880 120.200 0.025 0.000 2.452 193 E HA -0.071 4.279 4.350 -0.000 0.000 0.261 193 E C -0.401 176.208 176.600 0.015 0.000 0.987 193 E CA 0.183 56.598 56.400 0.024 0.000 0.926 193 E CB 0.554 30.270 29.700 0.027 0.000 0.934 193 E HN 0.192 nan 8.360 nan 0.000 0.452 194 R N 4.114 124.617 120.500 0.007 0.000 2.590 194 R HA 0.100 4.440 4.340 -0.000 0.000 0.274 194 R C -1.516 174.785 176.300 0.002 0.000 1.061 194 R CA -1.254 54.844 56.100 -0.003 0.000 1.081 194 R CB -0.157 30.135 30.300 -0.013 0.000 0.984 194 R HN 0.544 nan 8.270 nan 0.000 0.448 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 63.101 63.100 0.002 0.000 0.800 195 P CB 0.000 31.699 31.700 -0.001 0.000 0.726